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 2024.09.28 14:15:05 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 9 2.77 12 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 4 2.77 2 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.78 25 2.78 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 17 2.77 27 2.77 24 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 31 2.77 26 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 22 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78 49 2.78 42 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 55 2.77 44 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 21 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78 62 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.327 0.158- 42 2.76 46 2.76 29 2.76 35 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 43 2.78 62 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.72 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 62 2.80 51 2.80 43 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 66 2.77 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.235- 66 2.25 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.78 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.577 0.362 0.331- 71 0.97 66 2.00 73 2.05 66 0.461 0.551 0.303- 69 1.05 65 2.00 62 2.25 49 2.72 60 2.77 67 0.244 0.507 0.331- 70 0.99 68 1.56 68 0.103 0.647 0.330- 70 0.98 67 1.56 69 0.420 0.562 0.337- 66 1.05 70 0.152 0.555 0.316- 68 0.98 67 0.99 71 0.605 0.342 0.363- 65 0.97 72 0.336 0.466 0.392- 73 0.461 0.478 0.386- 65 2.05 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660720460 0.663017430 0.000714670 0.410952810 0.913066290 0.000575960 0.410910080 0.663112380 0.000775670 0.160741370 0.913076650 0.001015220 0.910663200 0.412903140 0.000737120 0.911045080 0.162707610 0.001081730 0.660964410 0.412920430 0.000852650 0.160912110 0.162953130 0.000671750 0.910794530 0.913031420 0.001173350 0.910493450 0.663203300 0.000615880 0.660675540 0.913004000 0.000818490 0.160765950 0.663093810 0.000653500 0.660948080 0.162746550 0.000952080 0.411094890 0.412824100 0.000771180 0.410997720 0.162794510 0.000868690 0.160875290 0.412854280 0.000556160 0.744305010 0.745792370 0.079790120 0.744602250 0.495426610 0.079844870 0.494360680 0.746117390 0.079716120 0.994321160 0.495705650 0.079393050 0.494500540 0.995694990 0.079992730 0.244617840 0.245753550 0.079731410 0.244563360 0.996126740 0.079714800 0.994907870 0.245294180 0.079900910 0.494522500 0.495736490 0.079698220 0.244248370 0.745748580 0.079788690 0.244464540 0.495545850 0.079455180 0.994567900 0.745528200 0.079856990 0.744948550 0.245174490 0.079966870 0.744362970 0.995642530 0.080128500 0.494572830 0.245574710 0.079932710 0.994939480 0.994879700 0.080480460 0.328421920 0.328037600 0.157339800 0.077818300 0.578053900 0.156770360 0.077622540 0.328037550 0.157254660 0.827827450 0.577933470 0.157249040 0.578131980 0.078594520 0.157882110 0.577942360 0.828504310 0.157700250 0.327771840 0.078809150 0.157687660 0.827676770 0.829056430 0.157588620 0.578532430 0.578162690 0.157282450 0.579224100 0.327995760 0.157406550 0.327994770 0.578375570 0.157011920 0.828564050 0.327490750 0.157721300 0.327330010 0.829815930 0.157189580 0.077880720 0.078263730 0.157905300 0.078554330 0.827430760 0.158321970 0.828441420 0.078049560 0.158079070 0.413012660 0.409543570 0.235699980 0.411684660 0.160443630 0.236947210 0.160455980 0.409276370 0.235191250 0.661824760 0.160820800 0.237194350 0.161630480 0.660119700 0.236324860 0.910880210 0.911395370 0.237315400 0.909349560 0.661833640 0.235465230 0.661064360 0.911524540 0.237046520 0.161163940 0.160529310 0.236938190 0.910711710 0.411004940 0.236717160 0.911338470 0.160980160 0.237311360 0.662087820 0.410963080 0.236976610 0.411314770 0.911633810 0.236852320 0.412095130 0.662415280 0.235434290 0.161571600 0.911657310 0.237100980 0.661304390 0.661524170 0.236790030 0.577158400 0.362023050 0.331096130 0.460709230 0.550721720 0.303392370 0.244390130 0.507423780 0.331029360 0.103199870 0.647143540 0.330459240 0.419795690 0.562296700 0.336755870 0.151500460 0.555140180 0.316044840 0.604862330 0.342017580 0.363018390 0.335588280 0.466085830 0.391806300 0.461373430 0.478138650 0.386256770 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66072046 0.66301743 0.00071467 0.41095281 0.91306629 0.00057596 0.41091008 0.66311238 0.00077567 0.16074137 0.91307665 0.00101522 0.91066320 0.41290314 0.00073712 0.91104508 0.16270761 0.00108173 0.66096441 0.41292043 0.00085265 0.16091211 0.16295313 0.00067175 0.91079453 0.91303142 0.00117335 0.91049345 0.66320330 0.00061588 0.66067554 0.91300400 0.00081849 0.16076595 0.66309381 0.00065350 0.66094808 0.16274655 0.00095208 0.41109489 0.41282410 0.00077118 0.41099772 0.16279451 0.00086869 0.16087529 0.41285428 0.00055616 0.74430501 0.74579237 0.07979012 0.74460225 0.49542661 0.07984487 0.49436068 0.74611739 0.07971612 0.99432116 0.49570565 0.07939305 0.49450054 0.99569499 0.07999273 0.24461784 0.24575355 0.07973141 0.24456336 0.99612674 0.07971480 0.99490787 0.24529418 0.07990091 0.49452250 0.49573649 0.07969822 0.24424837 0.74574858 0.07978869 0.24446454 0.49554585 0.07945518 0.99456790 0.74552820 0.07985699 0.74494855 0.24517449 0.07996687 0.74436297 0.99564253 0.08012850 0.49457283 0.24557471 0.07993271 0.99493948 0.99487970 0.08048046 0.32842192 0.32803760 0.15733980 0.07781830 0.57805390 0.15677036 0.07762254 0.32803755 0.15725466 0.82782745 0.57793347 0.15724904 0.57813198 0.07859452 0.15788211 0.57794236 0.82850431 0.15770025 0.32777184 0.07880915 0.15768766 0.82767677 0.82905643 0.15758862 0.57853243 0.57816269 0.15728245 0.57922410 0.32799576 0.15740655 0.32799477 0.57837557 0.15701192 0.82856405 0.32749075 0.15772130 0.32733001 0.82981593 0.15718958 0.07788072 0.07826373 0.15790530 0.07855433 0.82743076 0.15832197 0.82844142 0.07804956 0.15807907 0.41301266 0.40954357 0.23569998 0.41168466 0.16044363 0.23694721 0.16045598 0.40927637 0.23519125 0.66182476 0.16082080 0.23719435 0.16163048 0.66011970 0.23632486 0.91088021 0.91139537 0.23731540 0.90934956 0.66183364 0.23546523 0.66106436 0.91152454 0.23704652 0.16116394 0.16052931 0.23693819 0.91071171 0.41100494 0.23671716 0.91133847 0.16098016 0.23731136 0.66208782 0.41096308 0.23697661 0.41131477 0.91163381 0.23685232 0.41209513 0.66241528 0.23543429 0.16157160 0.91165731 0.23710098 0.66130439 0.66152417 0.23679003 0.57715840 0.36202305 0.33109613 0.46070923 0.55072172 0.30339237 0.24439013 0.50742378 0.33102936 0.10319987 0.64714354 0.33045924 0.41979569 0.56229670 0.33675587 0.15150046 0.55514018 0.31604484 0.60486233 0.34201758 0.36301839 0.33558828 0.46608583 0.39180630 0.46137343 0.47813865 0.38625677 position of ions in cartesian coordinates (Angst): 11.00074420 6.36598589 0.02076289 9.61772865 8.76683908 0.01673303 8.23164815 6.36689755 0.02253508 6.84371716 8.76693855 0.02949459 12.38533826 3.96450447 0.02141511 11.00262596 1.56224302 0.03142687 9.61704889 3.96467048 0.02477154 2.68733865 1.56460038 0.01951596 15.15922992 8.76650428 0.03408865 13.77098243 6.36777053 0.01789280 12.38603398 8.76624100 0.02377911 5.45822255 6.36671925 0.01898575 8.23004169 1.56261690 0.02766022 6.84623680 3.96374556 0.02240464 5.45913320 1.56307739 0.02523754 4.07224471 3.96403534 0.01615779 12.38629631 7.16075248 2.31809547 11.00170196 4.75685656 2.31968609 9.61699055 7.16387317 2.31594559 13.77185709 4.75953577 2.30655963 11.00206186 9.56020154 2.32398178 4.07437552 2.35961162 2.31638980 8.23342702 9.56434700 2.31590724 12.39021867 2.35520096 2.32131419 8.23081088 4.75983188 2.31542555 6.84197619 7.16033202 2.31805392 5.45738677 4.75800144 2.30836465 15.15947124 7.15821604 2.32003820 9.61828148 2.35405175 2.32323048 13.77197053 9.55969784 2.32792622 6.84460981 2.35789448 2.32223805 16.54585823 9.55237350 2.33815151 5.45964031 3.14966491 4.57110075 4.06717594 5.55020548 4.55455714 2.67905268 3.14966443 4.56862723 12.38178390 5.54904916 4.56846395 6.84537548 0.75462813 4.58685616 11.00035987 7.95491417 4.58157269 4.07084773 0.75668891 4.58120692 13.77220065 7.96021537 4.57832957 9.61914591 5.55125003 4.56943459 8.24002676 3.14926318 4.57304000 6.84264031 5.55329400 4.56157505 11.00163406 3.14441431 4.58218425 8.22911700 7.96750773 4.56673650 1.29730666 0.75145204 4.58752989 5.45774414 7.94460644 4.59963516 9.61750996 0.74939568 4.59257833 6.84931347 3.93224743 6.84765301 5.45371725 1.54050533 6.88388805 4.04776190 3.92968190 6.83287318 8.22908606 1.54412674 6.89106807 5.45132068 6.33816323 6.86580728 15.15111049 8.75079568 6.89458486 13.75070760 6.35461969 6.84083296 12.38214348 8.75203591 6.88677325 2.67669434 1.54132799 6.88362600 12.37535351 3.94627883 6.87720455 10.99630272 1.54565684 6.89446749 9.61865355 3.94587691 6.88474219 9.61380078 8.75308507 6.88113127 8.24092234 6.36020432 6.83993408 6.84505379 8.75331071 6.88835544 10.99894037 6.35164830 6.87932159 8.40575310 3.47597744 9.61914130 8.16073439 5.28777456 8.81428024 5.52240649 4.87204782 9.61720147 4.73157373 6.21357216 9.60063811 7.77129543 5.39891215 9.78357040 4.75706155 5.33019856 9.18186502 8.60200447 3.28389419 10.54655996 6.30435634 4.47513999 11.38291819 7.76573776 4.59086558 11.22169096 -------------------------------------------------------------------------------------------------------- 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 4613 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4224586E+04 (-0.2538785E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.732616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741303 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404375.25577691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79544774 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00087506 eigenvalues EBANDS = 2473.73121344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.58572631 eV energy without entropy = 4224.58660137 energy(sigma->0) = 4224.58601799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4329075E+04 (-0.3928468E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.732616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741303 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404375.25577691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79544774 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00027151 eigenvalues EBANDS = -1855.34437012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.48925370 eV energy without entropy = -104.48898219 energy(sigma->0) = -104.48916319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3218028E+03 (-0.3014837E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.732616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741303 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404375.25577691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79544774 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00607394 eigenvalues EBANDS = -2177.15351774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.29205586 eV energy without entropy = -426.29812980 energy(sigma->0) = -426.29408051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.8520137E+01 (-0.8410353E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.732616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741303 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404375.25577691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79544774 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00930828 eigenvalues EBANDS = -2185.67688931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81219310 eV energy without entropy = -434.82150138 energy(sigma->0) = -434.81529586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.2902802E+00 (-0.2894717E+00) number of electron 674.0000010 magnetization 69.7806955 augmentation part 188.6855413 magnetization 54.6662744 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.732616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98774E+01 rms(broyden)= 0.98769E+01 rms(prec ) = 0.99463E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741303 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404375.25577691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79544774 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00936702 eigenvalues EBANDS = -2185.96722822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10247326 eV energy without entropy = -435.11184029 energy(sigma->0) = -435.10559560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9692 total energy-change (2. order) : 0.5747185E+02 (-0.1155478E+02) number of electron 674.0000010 magnetization 66.5754317 augmentation part 198.5532846 magnetization 48.0392120 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.182387 electrons x Angstroem Tr[quadrupol] -14331.288191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000973 eV added-field ion interaction 1.552517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67885E+01 rms(broyden)= 0.67883E+01 rms(prec ) = 0.70154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 1.0480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20387055 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403638.83166247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.33368315 PAW double counting = 52007.29801986 -50298.47107364 entropy T*S EENTRO = 0.00112050 eigenvalues EBANDS = -2784.97095768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.63061934 eV energy without entropy = -377.63173985 energy(sigma->0) = -377.63099285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) :-0.1584328E+03 (-0.1912341E+02) number of electron 674.0000010 magnetization 63.9043115 augmentation part 193.0079406 magnetization 51.0820727 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.620341 electrons x Angstroem Tr[quadrupol] -14351.347453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.200874 eV added-field ion interaction -45.759339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96622E+01 rms(broyden)= 0.96620E+01 rms(prec ) = 0.11401E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8487 1.3757 0.3216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.69211389 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404404.99802384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.61206616 PAW double counting = 56904.66463027 -55240.22475028 entropy T*S EENTRO = 0.00669867 eigenvalues EBANDS = -2071.62248662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -536.06337139 eV energy without entropy = -536.07007005 energy(sigma->0) = -536.06560427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) : 0.6134004E+02 (-0.9096157E+01) number of electron 674.0000010 magnetization 62.4727554 augmentation part 198.9762548 magnetization 48.9525871 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.738838 electrons x Angstroem Tr[quadrupol] -14347.257664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.219453 eV added-field ion interaction 80.515441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75835E+01 rms(broyden)= 0.75826E+01 rms(prec ) = 0.95726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7653 1.6173 0.4609 0.2178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.94831549 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403936.53502776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07141940 PAW double counting = 59812.05867792 -58180.78744285 entropy T*S EENTRO = -0.00584293 eigenvalues EBANDS = -2575.27980866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.72332901 eV energy without entropy = -474.71748608 energy(sigma->0) = -474.72138137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) : 0.4985113E+02 (-0.4184831E+01) number of electron 674.0000010 magnetization 60.3081150 augmentation part 200.9851177 magnetization 50.4015588 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.816032 electrons x Angstroem Tr[quadrupol] -14335.453615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.096484 eV added-field ion interaction -58.805495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58560E+01 rms(broyden)= 0.58552E+01 rms(prec ) = 0.81509E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7836 1.9618 0.7315 0.3103 0.1308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.75034763 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403733.45885157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.68728447 PAW double counting = 60808.94734728 -59188.57031505 entropy T*S EENTRO = 0.01029402 eigenvalues EBANDS = -2580.04468979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.87220264 eV energy without entropy = -424.88249666 energy(sigma->0) = -424.87563398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) : 0.2067617E+02 (-0.4619859E+01) number of electron 674.0000010 magnetization 58.0056847 augmentation part 200.6336449 magnetization 40.9820275 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.128761 electrons x Angstroem Tr[quadrupol] -14349.929847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037275 eV added-field ion interaction 36.550753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48131E+01 rms(broyden)= 0.48128E+01 rms(prec ) = 0.58881E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7529 2.2193 0.8134 0.3598 0.2619 0.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.16580521 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404000.86117201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.76136668 PAW double counting = 61614.64694872 -59999.91662651 entropy T*S EENTRO = 0.00739183 eigenvalues EBANDS = -2380.80612427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.19602997 eV energy without entropy = -404.20342180 energy(sigma->0) = -404.19849391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9606 total energy-change (2. order) : 0.2377902E+02 (-0.7941049E+00) number of electron 674.0000010 magnetization 57.0359044 augmentation part 200.6971574 magnetization 42.1849331 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.172227 electrons x Angstroem Tr[quadrupol] -14348.911582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000868 eV added-field ion interaction 2.493758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31635E+01 rms(broyden)= 0.31634E+01 rms(prec ) = 0.36702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 1.9406 0.8098 0.8098 0.2818 0.2818 0.1141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14521697 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404053.76008759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.93153317 PAW double counting = 62242.13794544 -60631.40949342 entropy T*S EENTRO = 0.01191327 eigenvalues EBANDS = -2268.28041924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.41701103 eV energy without entropy = -380.42892430 energy(sigma->0) = -380.42098212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.4721953E+01 (-0.5616196E+00) number of electron 674.0000010 magnetization 55.9240170 augmentation part 200.9890191 magnetization 40.5099856 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.294068 electrons x Angstroem Tr[quadrupol] -14345.890930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002530 eV added-field ion interaction 7.767520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24934E+01 rms(broyden)= 0.24933E+01 rms(prec ) = 0.31036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6692 1.8522 0.8994 0.8994 0.3835 0.2682 0.2682 0.1132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.41731752 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403979.84942874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.57497358 PAW double counting = 61675.77020351 -60056.82918449 entropy T*S EENTRO = -0.00541710 eigenvalues EBANDS = -2352.57990221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.69505755 eV energy without entropy = -375.68964045 energy(sigma->0) = -375.69325185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10282 total energy-change (2. order) : 0.1492080E+01 (-0.3082770E+00) number of electron 674.0000010 magnetization 54.6418523 augmentation part 200.8530607 magnetization 38.5337447 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.111638 electrons x Angstroem Tr[quadrupol] -14344.330865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction 2.282641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15086E+01 rms(broyden)= 0.15086E+01 rms(prec ) = 0.16570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6531 1.9438 0.9148 0.9148 0.5967 0.2728 0.2728 0.1133 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93460350 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403955.19464905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.60989499 PAW double counting = 61587.01406276 -59965.79325326 entropy T*S EENTRO = -0.00304174 eigenvalues EBANDS = -2370.57697501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.20297744 eV energy without entropy = -374.19993570 energy(sigma->0) = -374.20196353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) :-0.2135619E+01 (-0.1430914E+00) number of electron 674.0000010 magnetization 53.4537248 augmentation part 200.8328138 magnetization 37.3741610 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.189651 electrons x Angstroem Tr[quadrupol] -14343.816432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001052 eV added-field ion interaction -2.180195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12481E+01 rms(broyden)= 0.12480E+01 rms(prec ) = 0.13766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6145 1.9692 0.9199 0.9199 0.5464 0.2968 0.2968 0.1133 0.2341 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.47108021 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403955.04870914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23025043 PAW double counting = 61725.32543340 -60105.04132667 entropy T*S EENTRO = -0.01634156 eigenvalues EBANDS = -2365.06536344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.33859639 eV energy without entropy = -376.32225484 energy(sigma->0) = -376.33314921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) :-0.4471022E+01 (-0.9528654E-01) number of electron 674.0000010 magnetization 51.0733833 augmentation part 200.7839816 magnetization 34.8716432 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.234735 electrons x Angstroem Tr[quadrupol] -14344.156420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001612 eV added-field ion interaction -1.998112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11602E+01 rms(broyden)= 0.11602E+01 rms(prec ) = 0.13170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6627 2.0107 0.9897 0.9897 0.6452 0.6452 0.4828 0.2744 0.2744 0.1133 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65260314 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403965.33486463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.07482183 PAW double counting = 61766.10769158 -60145.96936132 entropy T*S EENTRO = -0.00267024 eigenvalues EBANDS = -2356.14421899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.80961826 eV energy without entropy = -380.80694802 energy(sigma->0) = -380.80872818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11549 total energy-change (2. order) :-0.6000561E+01 (-0.2552159E+00) number of electron 674.0000010 magnetization 47.8954939 augmentation part 200.5654319 magnetization 32.5136895 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.073494 electrons x Angstroem Tr[quadrupol] -14344.983658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction -0.406316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11417E+01 rms(broyden)= 0.11417E+01 rms(prec ) = 0.12066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7343 2.1817 1.3701 1.3701 0.9510 0.5530 0.5530 0.2780 0.2780 0.1133 0.2273 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24585278 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403993.88267309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.33260782 PAW double counting = 61795.37752268 -60175.15022895 entropy T*S EENTRO = -0.00062065 eigenvalues EBANDS = -2331.53901991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.81017894 eV energy without entropy = -386.80955829 energy(sigma->0) = -386.80997206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.5312845E+01 (-0.1885715E+00) number of electron 674.0000010 magnetization 46.2090975 augmentation part 200.3814648 magnetization 31.3151062 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.061656 electrons x Angstroem Tr[quadrupol] -14345.498269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction 0.892741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98901E+00 rms(broyden)= 0.98898E+00 rms(prec ) = 0.10713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7251 2.2437 1.4354 1.4354 0.9968 0.4950 0.4950 0.5025 0.1133 0.2755 0.2755 0.1997 0.2338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54495708 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404018.26277498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.07670123 PAW double counting = 61829.38053771 -60209.14568734 entropy T*S EENTRO = -0.00510249 eigenvalues EBANDS = -2310.51803568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.12302410 eV energy without entropy = -392.11792161 energy(sigma->0) = -392.12132327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10318 total energy-change (2. order) :-0.1366207E+01 (-0.5191814E-01) number of electron 674.0000010 magnetization 43.7645903 augmentation part 200.3129046 magnetization 29.2170600 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.027875 electrons x Angstroem Tr[quadrupol] -14345.304417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.569957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83622E+00 rms(broyden)= 0.83621E+00 rms(prec ) = 0.87865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7234 2.2097 1.4786 1.2304 1.2304 0.6454 0.6454 0.5759 0.1133 0.2756 0.2756 0.3053 0.2200 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22226165 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404016.16377175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.55181467 PAW double counting = 61771.22242244 -60150.15342100 entropy T*S EENTRO = -0.00165755 eigenvalues EBANDS = -2313.97325985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.48923103 eV energy without entropy = -393.48757348 energy(sigma->0) = -393.48867851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11289 total energy-change (2. order) :-0.3217598E+01 (-0.8900534E-01) number of electron 674.0000010 magnetization 42.2198482 augmentation part 200.2511240 magnetization 28.4112427 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.006794 electrons x Angstroem Tr[quadrupol] -14344.738894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.098378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70987E+00 rms(broyden)= 0.70985E+00 rms(prec ) = 0.78088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7187 2.1288 2.1288 1.0311 1.0311 0.7422 0.7422 0.4834 0.4392 0.1133 0.2783 0.2783 0.2421 0.2002 0.2229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55394751 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404007.71685922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.70466947 PAW double counting = 61628.50680044 -60005.55038555 entropy T*S EENTRO = 0.00072268 eigenvalues EBANDS = -2325.01210499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.70682929 eV energy without entropy = -396.70755197 energy(sigma->0) = -396.70707018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10733 total energy-change (2. order) :-0.2090891E+01 (-0.3453754E-01) number of electron 674.0000010 magnetization 41.8762173 augmentation part 200.2181257 magnetization 28.6059993 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.015263 electrons x Angstroem Tr[quadrupol] -14344.636905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.084383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62943E+00 rms(broyden)= 0.62943E+00 rms(prec ) = 0.68490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6849 2.1387 2.1387 1.0182 1.0182 0.7691 0.7691 0.4408 0.4408 0.1133 0.2824 0.2824 0.2354 0.2354 0.2052 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73670334 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404005.08607423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.19213125 PAW double counting = 61556.93392531 -59932.99880531 entropy T*S EENTRO = -0.00885363 eigenvalues EBANDS = -2329.37312738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.79772026 eV energy without entropy = -398.78886663 energy(sigma->0) = -398.79476905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) :-0.5056195E+00 (-0.4891917E-02) number of electron 674.0000010 magnetization 39.8161740 augmentation part 200.2076063 magnetization 26.6968101 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.000898 electrons x Angstroem Tr[quadrupol] -14344.651048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.029068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61849E+00 rms(broyden)= 0.61849E+00 rms(prec ) = 0.67451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7239 2.2134 2.2134 0.9560 0.9560 0.9691 0.9691 0.5523 0.5523 0.5482 0.1133 0.3335 0.2764 0.2764 0.2398 0.1999 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68139481 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404005.00511903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.76281344 PAW double counting = 61552.39380390 -59928.38341598 entropy T*S EENTRO = -0.01133196 eigenvalues EBANDS = -2329.54786531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.30333975 eV energy without entropy = -399.29200779 energy(sigma->0) = -399.29956243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12022 total energy-change (2. order) :-0.1585690E+01 (-0.3346620E-01) number of electron 674.0000010 magnetization 35.1990051 augmentation part 200.2043382 magnetization 23.0139842 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.022744 electrons x Angstroem Tr[quadrupol] -14344.900652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.075761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58589E+00 rms(broyden)= 0.58588E+00 rms(prec ) = 0.61603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7878 2.9618 2.1099 1.3488 1.3488 0.8938 0.8938 0.6525 0.6045 0.6045 0.3869 0.1133 0.2773 0.2773 0.2713 0.2367 0.1993 0.2114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72807316 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404005.90067070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.54620977 PAW double counting = 61550.68332346 -59926.64907682 entropy T*S EENTRO = -0.02136044 eigenvalues EBANDS = -2330.08190827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.88902945 eV energy without entropy = -400.86766902 energy(sigma->0) = -400.88190931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14086 total energy-change (2. order) :-0.3283357E+01 (-0.1300706E+00) number of electron 674.0000010 magnetization 30.3238918 augmentation part 200.1822506 magnetization 19.9658103 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.062841 electrons x Angstroem Tr[quadrupol] -14345.255103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction 2.972339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52607E+00 rms(broyden)= 0.52605E+00 rms(prec ) = 0.54296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8454 4.1401 2.0843 1.4685 1.4685 0.8644 0.8644 0.7193 0.6327 0.6327 0.4569 0.1133 0.2768 0.2768 0.3105 0.2681 0.2306 0.2002 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.62455103 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -404004.93225669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.00880992 PAW double counting = 61528.04738953 -59903.89422462 entropy T*S EENTRO = -0.01460777 eigenvalues EBANDS = -2333.81842845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.17238667 eV energy without entropy = -404.15777890 energy(sigma->0) = -404.16751741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14152 total energy-change (2. order) :-0.3570007E+01 (-0.1247551E+00) number of electron 674.0000010 magnetization 25.8674454 augmentation part 200.0691588 magnetization 17.1873573 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.046269 electrons x Angstroem Tr[quadrupol] -14345.371435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 2.188484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53547E+00 rms(broyden)= 0.53546E+00 rms(prec ) = 0.57619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 5.8641 2.0670 1.5485 1.5485 0.8845 0.8845 0.7110 0.6544 0.6544 0.4761 0.4761 0.1133 0.2771 0.2771 0.3162 0.2437 0.2153 0.1993 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84074843 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403999.48584470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.14232690 PAW double counting = 61475.16721320 -59850.72670175 entropy T*S EENTRO = -0.01725850 eigenvalues EBANDS = -2339.46925813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.74239417 eV energy without entropy = -407.72513567 energy(sigma->0) = -407.73664134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13783 total energy-change (2. order) :-0.2573148E+01 (-0.8626088E-01) number of electron 674.0000010 magnetization 22.7044443 augmentation part 200.0121098 magnetization 15.8610112 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.027353 electrons x Angstroem Tr[quadrupol] -14345.395211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.048947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55841E+00 rms(broyden)= 0.55840E+00 rms(prec ) = 0.60527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 6.9094 2.0494 1.5914 1.5914 0.9439 0.9439 0.6495 0.6495 0.6512 0.5315 0.5315 0.1133 0.3277 0.2774 0.2774 0.2516 0.2258 0.1994 0.2068 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70125225 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403988.61884704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90402674 PAW double counting = 61424.31057480 -59799.85770064 entropy T*S EENTRO = -0.02732237 eigenvalues EBANDS = -2349.53390644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.31554233 eV energy without entropy = -410.28821996 energy(sigma->0) = -410.30643488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12308 total energy-change (2. order) :-0.1252682E+01 (-0.3380589E-01) number of electron 674.0000010 magnetization 23.0574284 augmentation part 200.0081879 magnetization 17.8049540 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.015993 electrons x Angstroem Tr[quadrupol] -14345.380932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.565578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55239E+00 rms(broyden)= 0.55238E+00 rms(prec ) = 0.58530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9183 6.7699 2.0754 1.5518 1.5518 0.8873 0.8873 0.6550 0.6550 0.7058 0.5650 0.5650 0.3401 0.1133 0.3262 0.2772 0.2772 0.2558 0.2317 0.2094 0.1997 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.21789774 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403977.18580372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64052039 PAW double counting = 61397.16892786 -59772.97197120 entropy T*S EENTRO = -0.02836631 eigenvalues EBANDS = -2360.21580976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56822463 eV energy without entropy = -411.53985831 energy(sigma->0) = -411.55876919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) :-0.2354098E+00 (-0.1181012E-02) number of electron 674.0000010 magnetization 25.1609775 augmentation part 200.0098909 magnetization 19.6828152 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.019461 electrons x Angstroem Tr[quadrupol] -14345.374943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.688231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54147E+00 rms(broyden)= 0.54147E+00 rms(prec ) = 0.57394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 6.7265 2.1003 1.5126 1.5126 1.2639 0.8583 0.8583 0.7960 0.6579 0.6579 0.5993 0.5993 0.1133 0.3565 0.2770 0.2770 0.3137 0.2538 0.2354 0.2100 0.1999 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34054668 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403978.61471659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41856425 PAW double counting = 61397.16207274 -59772.89488833 entropy T*S EENTRO = -0.02912107 eigenvalues EBANDS = -2358.99247249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80363444 eV energy without entropy = -411.77451337 energy(sigma->0) = -411.79392742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11758 total energy-change (2. order) : 0.3885630E+00 (-0.6915033E-02) number of electron 674.0000010 magnetization 26.7661198 augmentation part 200.0146966 magnetization 20.0100106 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.044504 electrons x Angstroem Tr[quadrupol] -14345.415599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.441113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51181E+00 rms(broyden)= 0.51181E+00 rms(prec ) = 0.53576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 6.6671 2.3198 2.1130 1.4889 1.4889 0.8627 0.8627 0.6830 0.6830 0.7356 0.6531 0.6531 0.4047 0.1133 0.2770 0.2770 0.3356 0.2923 0.2517 0.2311 0.2094 0.1999 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.09338222 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403984.76773218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.93468279 PAW double counting = 61392.23103928 -59767.72939879 entropy T*S EENTRO = -0.02589220 eigenvalues EBANDS = -2353.95753296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.41507146 eV energy without entropy = -411.38917926 energy(sigma->0) = -411.40644073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10827 total energy-change (2. order) : 0.4076617E-02 (-0.3107261E-02) number of electron 674.0000010 magnetization 31.0341630 augmentation part 200.0145771 magnetization 23.4254900 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.053837 electrons x Angstroem Tr[quadrupol] -14345.457643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 1.743323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50321E+00 rms(broyden)= 0.50321E+00 rms(prec ) = 0.52542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 6.4974 4.1272 2.1289 1.4500 1.4500 0.9167 0.9167 0.7435 0.7435 0.6885 0.6885 0.6344 0.4782 0.1133 0.3701 0.2771 0.2771 0.3099 0.2527 0.2324 0.2096 0.1997 0.1869 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39556519 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403987.94973921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05612190 PAW double counting = 61395.31469411 -59770.83867493 entropy T*S EENTRO = -0.01961228 eigenvalues EBANDS = -2351.17573000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.41099484 eV energy without entropy = -411.39138256 energy(sigma->0) = -411.40445741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12563 total energy-change (2. order) : 0.3545245E+00 (-0.1001050E-01) number of electron 674.0000010 magnetization 29.4514850 augmentation part 199.9936088 magnetization 20.2037956 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.062593 electrons x Angstroem Tr[quadrupol] -14345.573524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 2.400340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55965E+00 rms(broyden)= 0.55964E+00 rms(prec ) = 0.57508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 6.7102 3.1945 2.1299 1.4534 1.4534 0.9113 0.9113 0.7535 0.7535 0.7045 0.7045 0.6242 0.5131 0.3142 0.1133 0.3657 0.2770 0.2770 0.3098 0.2528 0.2332 0.2097 0.1998 0.1861 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.05255262 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403995.79382045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75409209 PAW double counting = 61417.04794752 -59792.79982341 entropy T*S EENTRO = -0.00808260 eigenvalues EBANDS = -2344.11571647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05647032 eV energy without entropy = -411.04838771 energy(sigma->0) = -411.05377612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.2626028E+00 (-0.1448267E-02) number of electron 674.0000010 magnetization 18.9463417 augmentation part 199.9936207 magnetization 10.1785693 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.060655 electrons x Angstroem Tr[quadrupol] -14345.515635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction 2.507005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52769E+00 rms(broyden)= 0.52769E+00 rms(prec ) = 0.54519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 8.7283 1.9949 1.9949 2.1241 1.4802 1.4802 1.0166 1.0166 0.8389 0.8389 0.6674 0.6674 0.5634 0.5634 0.4085 0.1133 0.2770 0.2770 0.3320 0.3003 0.2531 0.2339 0.2098 0.1999 0.1857 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15922444 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403991.58585190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.40088474 PAW double counting = 61403.23259982 -59778.90141666 entropy T*S EENTRO = -0.00770243 eigenvalues EBANDS = -2348.42319151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31907312 eV energy without entropy = -411.31137069 energy(sigma->0) = -411.31650564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15720 total energy-change (2. order) :-0.1378652E+01 (-0.7304097E-01) number of electron 674.0000010 magnetization 7.5708528 augmentation part 199.9871837 magnetization 3.5641483 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.062806 electrons x Angstroem Tr[quadrupol] -14344.905168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 2.408520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58851E+00 rms(broyden)= 0.58848E+00 rms(prec ) = 0.60164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 14.2856 2.3119 2.3119 2.2402 1.4652 1.4652 1.1325 1.1325 0.7891 0.7891 0.6757 0.6757 0.5985 0.5985 0.5371 0.1133 0.3576 0.2770 0.2770 0.3145 0.2777 0.2530 0.2331 0.2096 0.1999 0.1856 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06073176 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403951.64863539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.65368669 PAW double counting = 61317.30030389 -59693.22678049 entropy T*S EENTRO = -0.02158764 eigenvalues EBANDS = -2387.62182480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69772559 eV energy without entropy = -412.67613796 energy(sigma->0) = -412.69052972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15787 total energy-change (2. order) :-0.4549976E+00 (-0.4973217E-01) number of electron 674.0000010 magnetization 4.9343862 augmentation part 200.0436684 magnetization 3.7475620 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.083926 electrons x Angstroem Tr[quadrupol] -14343.961698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction 1.465610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38558E+00 rms(broyden)= 0.38556E+00 rms(prec ) = 0.40022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 15.4802 2.2770 2.2770 2.2374 1.4770 1.4770 1.1485 1.1485 0.7141 0.7141 0.7016 0.7016 0.6112 0.6112 0.5544 0.1133 0.3538 0.2770 0.2770 0.3186 0.2800 0.2571 0.2300 0.2300 0.2101 0.1999 0.1856 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11773124 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403905.67108107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94135281 PAW double counting = 61211.46480739 -59587.55645091 entropy T*S EENTRO = 0.01484333 eigenvalues EBANDS = -2432.27030631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.15272315 eV energy without entropy = -413.16756648 energy(sigma->0) = -413.15767093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12138 total energy-change (2. order) :-0.7448008E+00 (-0.4971534E-02) number of electron 674.0000010 magnetization 6.3927578 augmentation part 200.0749913 magnetization 5.6417475 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.083843 electrons x Angstroem Tr[quadrupol] -14343.682398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction 1.714321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31051E+00 rms(broyden)= 0.31051E+00 rms(prec ) = 0.32296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 15.1293 2.2870 2.2870 2.1415 1.5214 1.5214 1.1558 1.1558 0.7139 0.7139 0.6484 0.6484 0.5616 0.5616 0.5866 0.5866 0.5102 0.1133 0.3510 0.2770 0.2770 0.3104 0.2689 0.2527 0.2332 0.2097 0.1999 0.1856 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.36644255 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403891.46568854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09516972 PAW double counting = 61208.39603282 -59584.71350538 entropy T*S EENTRO = 0.00531201 eigenvalues EBANDS = -2446.38766755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89752398 eV energy without entropy = -413.90283600 energy(sigma->0) = -413.89929465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.1194107E+00 (-0.1779441E-02) number of electron 674.0000010 magnetization 6.5226074 augmentation part 200.0795298 magnetization 5.5913710 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.077628 electrons x Angstroem Tr[quadrupol] -14343.704670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 1.818855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28707E+00 rms(broyden)= 0.28707E+00 rms(prec ) = 0.29805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 16.7462 2.3643 2.3643 1.9281 1.6143 1.6143 1.2287 1.2287 0.9120 0.9120 0.6484 0.6484 0.6852 0.6852 0.5953 0.5953 0.5261 0.1133 0.3574 0.2770 0.2770 0.3125 0.2816 0.2534 0.2331 0.1999 0.2098 0.2245 0.1856 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47100554 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403891.33064150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92161593 PAW double counting = 61264.03058280 -59640.83056741 entropy T*S EENTRO = 0.00968886 eigenvalues EBANDS = -2446.09499928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01693469 eV energy without entropy = -414.02662355 energy(sigma->0) = -414.02016431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.3406214E+00 (-0.2573601E-02) number of electron 674.0000010 magnetization 3.4120900 augmentation part 200.1151584 magnetization 2.5194172 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.083075 electrons x Angstroem Tr[quadrupol] -14343.441911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction 1.202876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26388E+00 rms(broyden)= 0.26387E+00 rms(prec ) = 0.27412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 19.6096 2.2426 2.2426 1.8204 1.8204 1.7330 1.3162 1.3162 0.9456 0.9456 0.6647 0.6647 0.6913 0.6913 0.6085 0.6085 0.5679 0.1133 0.3687 0.2770 0.2770 0.3327 0.3040 0.2615 0.2502 0.2336 0.2097 0.1999 0.1855 0.1800 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85500141 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403879.55243930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39720824 PAW double counting = 61332.67180007 -59710.37256421 entropy T*S EENTRO = 0.00984771 eigenvalues EBANDS = -2456.17279038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35755608 eV energy without entropy = -414.36740379 energy(sigma->0) = -414.36083865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) :-0.4107199E+00 (-0.4266239E-02) number of electron 674.0000010 magnetization 1.4569901 augmentation part 200.1711217 magnetization 1.1011641 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.102372 electrons x Angstroem Tr[quadrupol] -14342.911527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction 1.482295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14015E+00 rms(broyden)= 0.14015E+00 rms(prec ) = 0.14643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 20.7491 2.1510 2.1510 2.0958 2.0958 1.5384 1.3929 1.3929 1.0314 1.0314 0.7578 0.7578 0.6656 0.6656 0.6528 0.5870 0.5870 0.4686 0.1133 0.3599 0.2770 0.2770 0.3100 0.2965 0.2548 0.2533 0.2333 0.2097 0.1999 0.1856 0.1809 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.13431504 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403855.67488741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75210360 PAW double counting = 61337.95076115 -59716.24494627 entropy T*S EENTRO = 0.00033311 eigenvalues EBANDS = -2479.49233560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76827600 eV energy without entropy = -414.76860911 energy(sigma->0) = -414.76838704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11294 total energy-change (2. order) :-0.5930669E+00 (-0.2879336E-02) number of electron 674.0000010 magnetization 1.6097310 augmentation part 200.2106992 magnetization 1.6254428 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.117928 electrons x Angstroem Tr[quadrupol] -14342.306392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 1.003832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10729E+00 rms(broyden)= 0.10728E+00 rms(prec ) = 0.11354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 20.9912 2.3596 2.3596 2.1213 2.1213 1.4414 1.4414 1.3762 1.0966 1.0966 0.8197 0.8197 0.6532 0.6532 0.6831 0.5971 0.5971 0.4926 0.1133 0.3703 0.3703 0.2770 0.2770 0.3189 0.2920 0.2556 0.2490 0.2334 0.2097 0.1999 0.1856 0.1809 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65575242 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403833.76607892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01635357 PAW double counting = 61340.82135948 -59719.43557019 entropy T*S EENTRO = -0.00124121 eigenvalues EBANDS = -2500.45829845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36134293 eV energy without entropy = -415.36010172 energy(sigma->0) = -415.36092919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11210 total energy-change (2. order) :-0.4986880E+00 (-0.2675983E-02) number of electron 674.0000010 magnetization 1.5911244 augmentation part 200.2195209 magnetization 1.5666390 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.151750 electrons x Angstroem Tr[quadrupol] -14342.088026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000674 eV added-field ion interaction 6.272152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85758E-01 rms(broyden)= 0.85755E-01 rms(prec ) = 0.10309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 21.7996 2.5599 2.5599 2.0080 2.0080 1.4537 1.4537 1.2051 1.2051 1.1485 0.8858 0.8858 0.6559 0.6559 0.6514 0.6514 0.6235 0.5660 0.5660 0.1133 0.3625 0.2770 0.2770 0.3315 0.3070 0.2805 0.2525 0.2483 0.2333 0.2097 0.1999 0.1856 0.1809 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.92380499 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403819.48145099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46572298 PAW double counting = 61364.89379628 -59743.71172960 entropy T*S EENTRO = -0.00192982 eigenvalues EBANDS = -2519.75462514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86003093 eV energy without entropy = -415.85810110 energy(sigma->0) = -415.85938765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11030 total energy-change (2. order) :-0.1296920E+00 (-0.1760642E-02) number of electron 674.0000010 magnetization 1.0682759 augmentation part 200.2185129 magnetization 1.0282892 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.163089 electrons x Angstroem Tr[quadrupol] -14341.794662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000778 eV added-field ion interaction 9.173819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83873E-01 rms(broyden)= 0.83872E-01 rms(prec ) = 0.94085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 22.3266 2.5610 2.5610 1.9867 1.9867 1.3762 1.3762 1.3457 1.3457 1.0302 0.9272 0.9272 0.6611 0.6611 0.7061 0.7061 0.5893 0.5893 0.5813 0.1133 0.3636 0.3636 0.2770 0.2770 0.3160 0.2998 0.2662 0.2542 0.2334 0.2438 0.2097 0.1999 0.1856 0.1809 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.82536839 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403807.87539418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33831067 PAW double counting = 61370.89263299 -59749.67444490 entropy T*S EENTRO = -0.00157019 eigenvalues EBANDS = -2534.30100611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98972294 eV energy without entropy = -415.98815275 energy(sigma->0) = -415.98919954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10893 total energy-change (2. order) :-0.7163636E-01 (-0.9347101E-03) number of electron 674.0000010 magnetization 0.6324455 augmentation part 200.2204920 magnetization 0.6726662 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.163879 electrons x Angstroem Tr[quadrupol] -14341.520848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction 10.196196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74895E-01 rms(broyden)= 0.74894E-01 rms(prec ) = 0.79911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 22.7128 2.5697 2.5697 1.9919 1.9919 1.9461 1.3482 1.3482 1.1984 0.9941 0.9941 0.8660 0.7877 0.7877 0.6578 0.6578 0.6679 0.5731 0.5731 0.4701 0.1133 0.3729 0.2770 0.2770 0.3297 0.3061 0.2790 0.2542 0.2479 0.2334 0.2097 0.1999 0.1856 0.1809 0.1951 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.84773791 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403798.39062974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26830032 PAW double counting = 61362.16773355 -59740.82009199 entropy T*S EENTRO = -0.00126497 eigenvalues EBANDS = -2544.93952475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06135930 eV energy without entropy = -416.06009433 energy(sigma->0) = -416.06093764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.1105522E+00 (-0.1016577E-02) number of electron 674.0000010 magnetization 0.6237128 augmentation part 200.2212367 magnetization 0.7220088 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.159433 electrons x Angstroem Tr[quadrupol] -14341.165182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000744 eV added-field ion interaction 9.919575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64669E-01 rms(broyden)= 0.64668E-01 rms(prec ) = 0.66737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 22.8309 2.8275 2.8275 2.3060 2.0021 2.0021 1.3661 1.3661 1.1358 1.0622 1.0622 0.8448 0.8448 0.7446 0.7446 0.6541 0.6541 0.5818 0.5818 0.5021 0.1133 0.3657 0.3657 0.2770 0.2770 0.3179 0.3034 0.2761 0.2527 0.2476 0.2334 0.2097 0.1999 0.1856 0.1809 0.1714 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.57115874 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403788.07336636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16125102 PAW double counting = 61351.45623556 -59729.93354453 entropy T*S EENTRO = -0.00048578 eigenvalues EBANDS = -2555.15954057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17191153 eV energy without entropy = -416.17142575 energy(sigma->0) = -416.17174960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11722 total energy-change (2. order) :-0.1190884E+00 (-0.1192889E-02) number of electron 674.0000010 magnetization 0.8445146 augmentation part 200.2176034 magnetization 0.9068835 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.153063 electrons x Angstroem Tr[quadrupol] -14340.761446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000685 eV added-field ion interaction 9.066560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57229E-01 rms(broyden)= 0.57229E-01 rms(prec ) = 0.61196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 22.7714 2.9224 2.9224 2.4956 2.0092 2.0092 1.4081 1.4081 1.4522 1.0876 1.0876 0.8909 0.8909 0.7496 0.7496 0.6568 0.6568 0.5948 0.5948 0.5754 0.4784 0.1133 0.3727 0.2770 0.2770 0.3438 0.3107 0.2919 0.2675 0.2523 0.2333 0.2466 0.2097 0.1999 0.1856 0.1809 0.1709 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.71820195 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403777.39991045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05472832 PAW double counting = 61343.73700559 -59722.01826096 entropy T*S EENTRO = -0.00003505 eigenvalues EBANDS = -2565.18910974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29099997 eV energy without entropy = -416.29096491 energy(sigma->0) = -416.29098828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12042 total energy-change (2. order) :-0.6802522E-01 (-0.1389961E-02) number of electron 674.0000010 magnetization 0.7318121 augmentation part 200.2122694 magnetization 0.7006971 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.146619 electrons x Angstroem Tr[quadrupol] -14340.289216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000629 eV added-field ion interaction 8.247369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51588E-01 rms(broyden)= 0.51588E-01 rms(prec ) = 0.56484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 22.8574 4.8890 2.2260 2.2260 1.9921 1.9921 2.0291 1.3982 1.3982 1.0256 1.0256 0.9203 0.9203 0.8235 0.8235 0.6586 0.6586 0.6865 0.5838 0.5838 0.4842 0.1133 0.3713 0.3713 0.2770 0.2770 0.3294 0.3031 0.2815 0.2582 0.2531 0.2333 0.2455 0.2097 0.1999 0.1856 0.1809 0.1709 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.89906723 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403764.84765909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97659483 PAW double counting = 61347.73049371 -59725.96030585 entropy T*S EENTRO = 0.00013592 eigenvalues EBANDS = -2576.96373231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35902518 eV energy without entropy = -416.35916110 energy(sigma->0) = -416.35907049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11709 total energy-change (2. order) :-0.6870079E-01 (-0.8621961E-03) number of electron 674.0000010 magnetization 0.6279768 augmentation part 200.2118412 magnetization 0.5707119 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.139791 electrons x Angstroem Tr[quadrupol] -14339.846894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000572 eV added-field ion interaction 7.029109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36666E-01 rms(broyden)= 0.36665E-01 rms(prec ) = 0.39796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 23.0221 5.2997 2.4110 2.4110 1.9753 1.9753 1.9402 1.3697 1.3697 1.0177 1.0177 0.8814 0.8814 0.9153 0.8325 0.8325 0.6580 0.6580 0.5809 0.5809 0.4530 0.4530 0.1133 0.3833 0.3607 0.2770 0.2770 0.3077 0.3033 0.2829 0.2333 0.2551 0.2476 0.2476 0.2097 0.1999 0.1856 0.1809 0.1709 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.68086443 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403752.69369060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86971065 PAW double counting = 61348.98656067 -59727.22860620 entropy T*S EENTRO = -0.00040449 eigenvalues EBANDS = -2587.84854082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42772597 eV energy without entropy = -416.42732148 energy(sigma->0) = -416.42759114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.6728091E-01 (-0.2121034E-03) number of electron 674.0000010 magnetization 0.5191432 augmentation part 200.2133100 magnetization 0.4586437 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.135155 electrons x Angstroem Tr[quadrupol] -14339.703505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction 6.392783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29401E-01 rms(broyden)= 0.29400E-01 rms(prec ) = 0.31531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 23.1428 5.9788 2.5005 2.5005 1.9703 1.9703 1.8165 1.3535 1.3535 1.1364 0.9930 0.9930 0.9891 0.9891 0.8331 0.8331 0.6573 0.6573 0.5913 0.5913 0.5590 0.5590 0.4483 0.1133 0.3806 0.3490 0.2770 0.2770 0.3095 0.3020 0.2778 0.2333 0.2529 0.2500 0.2437 0.2097 0.1999 0.1856 0.1809 0.1709 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.04457600 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403748.60539053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77890732 PAW double counting = 61346.74140479 -59724.97782239 entropy T*S EENTRO = -0.00053776 eigenvalues EBANDS = -2591.28252469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49500688 eV energy without entropy = -416.49446913 energy(sigma->0) = -416.49482763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.5239154E-01 (-0.2295672E-03) number of electron 674.0000010 magnetization 0.3430504 augmentation part 200.2136783 magnetization 0.2805946 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.124788 electrons x Angstroem Tr[quadrupol] -14339.579889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction 5.530085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26035E-01 rms(broyden)= 0.26035E-01 rms(prec ) = 0.28207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 23.1082 8.1108 2.4470 2.4470 1.9702 1.9702 1.8162 1.8162 1.3606 1.3606 1.3208 1.0150 1.0150 0.8522 0.8522 0.6581 0.6581 0.7389 0.7389 0.6001 0.5834 0.5834 0.4707 0.1133 0.3995 0.3637 0.2770 0.2770 0.3316 0.3006 0.3006 0.2751 0.1999 0.2097 0.2333 0.2537 0.2477 0.2438 0.1856 0.1809 0.1709 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.18195682 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403745.84746100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71285566 PAW double counting = 61347.64019996 -59725.86278419 entropy T*S EENTRO = -0.00066729 eigenvalues EBANDS = -2593.17787876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54739842 eV energy without entropy = -416.54673113 energy(sigma->0) = -416.54717599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11730 total energy-change (2. order) :-0.1130229E+00 (-0.3409459E-03) number of electron 674.0000010 magnetization 0.1887095 augmentation part 200.2105677 magnetization 0.1336359 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.109488 electrons x Angstroem Tr[quadrupol] -14339.412667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction 4.525379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18654E-01 rms(broyden)= 0.18654E-01 rms(prec ) = 0.21833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 23.2802 9.6497 2.5601 2.5601 1.9701 1.9701 1.9717 1.5699 1.5699 1.3678 1.3678 1.0250 1.0250 0.8692 0.8692 0.7622 0.7622 0.6580 0.6580 0.6476 0.5793 0.5793 0.5009 0.5009 0.1133 0.3888 0.3605 0.2770 0.2770 0.3218 0.3023 0.3000 0.2735 0.1999 0.2097 0.2333 0.2531 0.2487 0.2431 0.1856 0.1809 0.1709 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.17735561 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403742.59895133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60596921 PAW double counting = 61352.33433938 -59730.53536635 entropy T*S EENTRO = -0.00063685 eigenvalues EBANDS = -2595.44951135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66042130 eV energy without entropy = -416.65978445 energy(sigma->0) = -416.66020902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.5614015E-01 (-0.6079295E-04) number of electron 674.0000010 magnetization 0.0521915 augmentation part 200.2131793 magnetization 0.0221257 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.103107 electrons x Angstroem Tr[quadrupol] -14339.367176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction 3.954012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12584E-01 rms(broyden)= 0.12584E-01 rms(prec ) = 0.14593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 23.4036 10.3570 2.6181 2.6181 1.9716 1.9716 2.1348 1.3707 1.3707 1.5116 1.5116 1.0241 1.0241 0.8711 0.8711 0.8037 0.8037 0.6578 0.6578 0.7194 0.5758 0.5758 0.5544 0.5031 0.1133 0.3837 0.3708 0.2770 0.2770 0.3359 0.3104 0.3104 0.2904 0.2715 0.1999 0.2097 0.2333 0.2535 0.2485 0.2430 0.1856 0.1809 0.1709 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.60602845 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403741.76057069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54808734 PAW double counting = 61353.66714793 -59731.89130811 entropy T*S EENTRO = -0.00063300 eigenvalues EBANDS = -2595.69169376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71656145 eV energy without entropy = -416.71592846 energy(sigma->0) = -416.71635046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10463 total energy-change (2. order) :-0.2727252E-01 (-0.2648465E-04) number of electron 674.0000010 magnetization -0.0396847 augmentation part 200.2156458 magnetization -0.0446327 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.098637 electrons x Angstroem Tr[quadrupol] -14339.368344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction 3.782577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79007E-02 rms(broyden)= 0.79004E-02 rms(prec ) = 0.87635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 23.5566 10.4477 2.7587 1.8334 1.8334 1.8164 1.8164 1.2985 1.2985 1.2224 1.2224 0.8515 0.8515 0.7410 0.7410 0.5997 0.5997 0.4924 0.4924 0.5352 0.4509 0.4012 0.3741 0.3519 0.1673 0.1710 0.1807 0.1864 0.1971 0.1971 0.2121 0.3037 0.3037 0.3015 0.2759 0.2626 0.2432 0.2461 0.2515 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.43461955 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403741.77356443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51951175 PAW double counting = 61353.29037160 -59731.53521537 entropy T*S EENTRO = -0.00067303 eigenvalues EBANDS = -2595.48526442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74383398 eV energy without entropy = -416.74316094 energy(sigma->0) = -416.74360963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) :-0.6080962E-02 (-0.1344188E-04) number of electron 674.0000010 magnetization -0.0030376 augmentation part 200.2170278 magnetization 0.0120329 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.092507 electrons x Angstroem Tr[quadrupol] -14339.395732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction 3.547500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81929E-02 rms(broyden)= 0.81927E-02 rms(prec ) = 0.98083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 23.2702 11.0532 2.7549 1.8315 1.8315 2.1049 1.3250 1.3250 1.4229 1.4229 1.5541 0.9306 0.9306 0.7388 0.7388 0.5491 0.5491 0.5608 0.5608 0.5359 0.5359 0.4445 0.4017 0.3646 0.1666 0.1711 0.1741 0.1815 0.1888 0.1888 0.2114 0.3226 0.3034 0.3034 0.2943 0.2758 0.2555 0.2518 0.2518 0.2429 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.19957644 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403742.75224263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51450482 PAW double counting = 61353.12627711 -59731.39419637 entropy T*S EENTRO = -0.00068091 eigenvalues EBANDS = -2594.24953377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74991494 eV energy without entropy = -416.74923402 energy(sigma->0) = -416.74968797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9534 total energy-change (2. order) :-0.6940390E-02 (-0.9736130E-05) number of electron 674.0000010 magnetization 0.0177621 augmentation part 200.2156719 magnetization 0.0243723 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.086909 electrons x Angstroem Tr[quadrupol] -14339.411270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000221 eV added-field ion interaction 3.073535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54416E-02 rms(broyden)= 0.54414E-02 rms(prec ) = 0.72184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 23.1830 11.4593 2.7488 2.3149 1.8366 1.8366 1.5999 1.5999 1.3177 1.3177 1.0531 1.0531 1.0712 0.7930 0.7930 0.6224 0.6224 0.5701 0.5701 0.5182 0.5182 0.5010 0.4005 0.3698 0.3599 0.1672 0.1709 0.1801 0.1871 0.1871 0.1885 0.2112 0.3084 0.3037 0.3037 0.2951 0.2779 0.2569 0.2530 0.2483 0.2431 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.72564155 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403743.99642208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51459689 PAW double counting = 61353.71902842 -59732.00123776 entropy T*S EENTRO = -0.00074707 eigenvalues EBANDS = -2592.52409566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75685533 eV energy without entropy = -416.75610826 energy(sigma->0) = -416.75660631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8643 total energy-change (2. order) :-0.3663071E-02 (-0.5581603E-05) number of electron 674.0000010 magnetization 0.0081920 augmentation part 200.2142682 magnetization 0.0081681 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.084227 electrons x Angstroem Tr[quadrupol] -14339.433429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 2.978683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30316E-02 rms(broyden)= 0.30311E-02 rms(prec ) = 0.32943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 23.1965 11.6149 2.6791 2.4686 1.8329 1.8329 1.7175 1.7175 1.2929 1.2929 1.2572 1.2572 0.8737 0.8737 0.7707 0.7707 0.6078 0.6078 0.5587 0.5587 0.5378 0.5378 0.4214 0.4012 0.3629 0.3415 0.1582 0.1683 0.1712 0.1812 0.1843 0.1981 0.2091 0.2966 0.2966 0.3040 0.3040 0.2759 0.2528 0.2463 0.2418 0.2426 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.63080264 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403744.96849041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51734085 PAW double counting = 61353.13489093 -59731.41627892 entropy T*S EENTRO = -0.00073658 eigenvalues EBANDS = -2591.46442729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76051840 eV energy without entropy = -416.75978182 energy(sigma->0) = -416.76027287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8043 total energy-change (2. order) :-0.2193694E-02 (-0.3713610E-05) number of electron 674.0000010 magnetization -0.0012725 augmentation part 200.2135824 magnetization -0.0000403 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.079978 electrons x Angstroem Tr[quadrupol] -14339.444207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction 2.589801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23869E-02 rms(broyden)= 0.23866E-02 rms(prec ) = 0.27042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 23.2019 11.7562 2.9993 2.4093 2.4093 1.8440 1.8440 1.3127 1.3127 1.4899 1.3779 1.3779 0.9002 0.9002 0.7574 0.7574 0.6231 0.6231 0.5838 0.5838 0.5280 0.5280 0.4914 0.3986 0.3762 0.3606 0.1649 0.1700 0.1721 0.1816 0.1836 0.1965 0.2105 0.3178 0.3007 0.3007 0.2981 0.2981 0.2747 0.2529 0.2529 0.2461 0.2434 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.24194090 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403745.95527195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52043890 PAW double counting = 61352.14678188 -59730.42703743 entropy T*S EENTRO = -0.00075317 eigenvalues EBANDS = -2590.09519159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76271209 eV energy without entropy = -416.76195892 energy(sigma->0) = -416.76246104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7626 total energy-change (2. order) :-0.1454498E-02 (-0.2683337E-05) number of electron 674.0000010 magnetization 0.0060146 augmentation part 200.2132120 magnetization 0.0089125 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.076093 electrons x Angstroem Tr[quadrupol] -14339.451878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 2.236950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23198E-02 rms(broyden)= 0.23195E-02 rms(prec ) = 0.28641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 17.8082 11.5482 2.7144 2.2389 2.2389 1.8346 1.8346 1.4720 1.4720 0.9115 0.9115 0.9209 0.9209 0.7325 0.6298 0.6298 0.5322 0.5322 0.5095 0.5095 0.1015 0.4150 0.4150 0.3925 0.3599 0.1677 0.1710 0.1810 0.1849 0.3269 0.2105 0.3051 0.2964 0.2311 0.2822 0.2747 0.2621 0.2499 0.2429 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88910782 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403746.81631026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52323023 PAW double counting = 61351.05398667 -59729.33174864 entropy T*S EENTRO = -0.00075811 eigenvalues EBANDS = -2588.88805468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76416659 eV energy without entropy = -416.76340849 energy(sigma->0) = -416.76391389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6879 total energy-change (2. order) :-0.7507687E-03 (-0.1415396E-05) number of electron 674.0000010 magnetization 0.0036316 augmentation part 200.2129914 magnetization 0.0046555 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.074173 electrons x Angstroem Tr[quadrupol] -14339.451873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction 1.959212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12589E-02 rms(broyden)= 0.12583E-02 rms(prec ) = 0.13870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 18.0233 11.7938 2.7119 2.3259 2.3259 1.7805 1.7805 1.6118 1.6118 0.9113 0.9113 0.9956 0.9956 0.8600 0.6391 0.6391 0.5249 0.5249 0.5265 0.5103 0.5103 0.0936 0.4138 0.4138 0.3662 0.1676 0.1710 0.1810 0.1849 0.3341 0.2091 0.3202 0.3079 0.2304 0.2912 0.2758 0.2622 0.2494 0.2429 0.2453 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61137800 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403747.33732023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52516810 PAW double counting = 61350.60184044 -59728.87750269 entropy T*S EENTRO = -0.00074428 eigenvalues EBANDS = -2588.09411709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76491736 eV energy without entropy = -416.76417308 energy(sigma->0) = -416.76466927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6747 total energy-change (2. order) :-0.7591710E-03 (-0.8514748E-06) number of electron 674.0000010 magnetization -0.0025357 augmentation part 200.2131841 magnetization -0.0015891 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.072816 electrons x Angstroem Tr[quadrupol] -14339.441633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 1.706108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76209E-03 rms(broyden)= 0.76128E-03 rms(prec ) = 0.83596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 17.9833 11.8711 2.7097 2.5749 2.3001 1.7739 1.7739 1.6471 1.6471 1.2381 0.9082 0.9082 0.9126 0.9126 0.6532 0.6532 0.6608 0.5395 0.5395 0.5122 0.5122 0.0943 0.4194 0.4194 0.3629 0.3629 0.3352 0.1676 0.1710 0.1810 0.1845 0.2093 0.3120 0.3050 0.2309 0.2885 0.2738 0.2651 0.2614 0.2494 0.2453 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35827991 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403747.48274574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52483294 PAW double counting = 61350.23535944 -59728.51149335 entropy T*S EENTRO = -0.00073510 eigenvalues EBANDS = -2587.69555500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76567653 eV energy without entropy = -416.76494143 energy(sigma->0) = -416.76543150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.4278523E-03 (-0.3582983E-06) number of electron 674.0000010 magnetization -0.0075038 augmentation part 200.2132515 magnetization -0.0053843 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.071842 electrons x Angstroem Tr[quadrupol] -14339.409202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 1.040242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93429E-03 rms(broyden)= 0.93364E-03 rms(prec ) = 0.11544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 17.9254 11.8973 2.8763 2.6926 2.2089 1.7857 1.7857 1.6988 1.6988 1.4772 0.9048 0.9048 0.9016 0.9016 0.7468 0.6569 0.6569 0.5361 0.5361 0.5330 0.5330 0.5043 0.0813 0.4033 0.3705 0.3846 0.3468 0.1676 0.1710 0.1810 0.1845 0.2097 0.3296 0.3079 0.2308 0.2983 0.2850 0.2733 0.2635 0.2558 0.2492 0.2453 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69241821 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403747.59699849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52481673 PAW double counting = 61350.15959352 -59728.43605692 entropy T*S EENTRO = -0.00073725 eigenvalues EBANDS = -2586.91552056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76610438 eV energy without entropy = -416.76536713 energy(sigma->0) = -416.76585863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5008 total energy-change (2. order) :-0.3454218E-03 (-0.2450084E-06) number of electron 674.0000010 magnetization -0.0057022 augmentation part 200.2132605 magnetization -0.0027657 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.071300 electrons x Angstroem Tr[quadrupol] -14339.388019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 0.606924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81479E-03 rms(broyden)= 0.81406E-03 rms(prec ) = 0.96009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 17.9560 11.9220 3.2772 2.6983 2.1441 1.7118 1.7118 1.7758 1.7758 1.6745 0.9396 0.9396 1.0009 1.0009 0.7792 0.6817 0.6387 0.6387 0.5386 0.5386 0.5233 0.5233 0.0801 0.4037 0.4037 0.3664 0.3664 0.1676 0.1710 0.1810 0.1845 0.3340 0.2098 0.3160 0.3078 0.2289 0.2842 0.2842 0.2762 0.2633 0.2544 0.2491 0.2453 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25910237 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403747.72237047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52501126 PAW double counting = 61350.19799569 -59728.47483388 entropy T*S EENTRO = -0.00073438 eigenvalues EBANDS = -2586.35700077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76644981 eV energy without entropy = -416.76571542 energy(sigma->0) = -416.76620501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5419 total energy-change (2. order) :-0.2421210E-03 (-0.3147445E-06) number of electron 674.0000010 magnetization -0.0083768 augmentation part 200.2131513 magnetization -0.0061995 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.069192 electrons x Angstroem Tr[quadrupol] -14339.524918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction 3.272734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15316E-02 rms(broyden)= 0.15312E-02 rms(prec ) = 0.21938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2539 11.3671 11.3671 3.5038 2.5753 2.2223 1.5642 1.5642 1.2338 1.2338 0.9169 0.9169 1.0254 1.0254 0.7454 0.6572 0.6572 0.0328 0.5586 0.5586 0.5301 0.5301 0.4469 0.4469 0.3827 0.1676 0.1709 0.1809 0.1847 0.3473 0.3473 0.3200 0.3129 0.2877 0.2328 0.2811 0.2687 0.2565 0.2486 0.2456 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92492078 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403747.89008995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52561051 PAW double counting = 61350.28725499 -59728.56450593 entropy T*S EENTRO = -0.00074321 eigenvalues EBANDS = -2588.85551949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76669193 eV energy without entropy = -416.76594871 energy(sigma->0) = -416.76644419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3787 total energy-change (2. order) : 0.3271125E-05 (-0.7497974E-07) number of electron 674.0000010 magnetization -0.0083768 augmentation part 200.2131513 magnetization -0.0061995 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.067909 electrons x Angstroem Tr[quadrupol] -14339.599894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 4.630394 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.28258588 Ewald energy TEWEN = 353884.85574706 -Hartree energ DENC = -403748.00110272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52603258 PAW double counting = 61350.19351710 -59728.47117706 entropy T*S EENTRO = -0.00074488 eigenvalues EBANDS = -2590.10217993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76668866 eV energy without entropy = -416.76594377 energy(sigma->0) = -416.76644036 -------------------------------------------------------------------------------------------------------- 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 -73.9566 2 -73.9468 3 -73.9512 4 -73.9620 5 -73.9549 6 -73.9589 7 -73.9545 8 -73.9561 9 -73.9673 10 -73.9463 11 -73.9571 12 -73.9445 13 -73.9630 14 -73.9577 15 -73.9616 16 -73.9503 17 -74.4710 18 -74.4832 19 -74.4649 20 -74.4702 21 -74.4698 22 -74.4779 23 -74.4623 24 -74.4842 25 -74.4714 26 -74.4697 27 -74.4759 28 -74.4701 29 -74.4826 30 -74.4790 31 -74.4791 32 -74.4782 33 -74.4852 34 -74.4684 35 -74.4969 36 -74.4750 37 -74.4702 38 -74.4617 39 -74.4736 40 -74.4750 41 -74.4680 42 -74.4667 43 -74.4737 44 -74.4664 45 -74.4551 46 -74.4726 47 -74.5016 48 -74.4639 49 -73.9560 50 -73.9483 51 -73.9922 52 -73.9621 53 -74.0404 54 -73.9244 55 -73.9695 56 -73.9606 57 -73.9606 58 -73.9545 59 -73.9548 60 -73.9623 61 -73.9645 62 -73.9992 63 -73.9358 64 -73.9619 65 -40.5393 66 -39.4642 67 -39.4880 68 -40.1003 69 -76.3601 70 -76.4089 71 -76.5360 72 -75.8933 73 -94.9276 E-fermi : -0.3066 XC(G=0): -5.1139 alpha+bet : -5.3769 Fermi energy: -0.3066207262 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0871 1.00000 2 -20.8952 1.00000 3 -20.7257 1.00000 4 -19.9768 1.00000 5 -12.3754 1.00000 6 -9.9031 1.00000 7 -9.4364 1.00000 8 -8.6266 1.00000 9 -8.5403 1.00000 10 -8.0667 1.00000 11 -8.0628 1.00000 12 -8.0616 1.00000 13 -8.0605 1.00000 14 -8.0587 1.00000 15 -8.0544 1.00000 16 -7.4476 1.00000 17 -7.3826 1.00000 18 -7.1463 1.00000 19 -7.1327 1.00000 20 -7.1291 1.00000 21 -7.1170 1.00000 22 -6.9964 1.00000 23 -6.9899 1.00000 24 -6.9888 1.00000 25 -6.9834 1.00000 26 -6.9714 1.00000 27 -6.9695 1.00000 28 -6.9687 1.00000 29 -6.9666 1.00000 30 -6.9459 1.00000 31 -6.6980 1.00000 32 -6.5289 1.00000 33 -6.5272 1.00000 34 -6.5261 1.00000 35 -6.2651 1.00000 36 -6.2288 1.00000 37 -6.2280 1.00000 38 -6.2265 1.00000 39 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292 -1.3561 1.00000 293 -1.3501 1.00000 294 -1.3435 1.00000 295 -1.2523 1.00000 296 -1.2480 1.00000 297 -1.2431 1.00000 298 -1.0765 1.00000 299 -1.0593 1.00000 300 -1.0433 1.00000 301 -0.8483 1.00000 302 -0.8424 1.00000 303 -0.8394 1.00000 304 -0.8384 1.00000 305 -0.8345 1.00000 306 -0.8334 1.00000 307 -0.7745 1.00000 308 -0.7699 1.00000 309 -0.6978 1.00000 310 -0.6550 1.00000 311 -0.6471 1.00000 312 -0.6409 1.00000 313 -0.6361 1.00000 314 -0.6243 1.00000 315 -0.5834 1.00000 316 -0.5248 1.00000 317 -0.5170 1.00000 318 -0.4869 1.00000 319 -0.4397 1.00055 320 -0.4372 1.00069 321 -0.4351 1.00085 322 -0.3347 0.90209 323 -0.3182 0.69078 324 -0.2766 0.07992 325 -0.2751 0.06641 326 -0.2718 0.04134 327 -0.2698 0.02797 328 -0.2666 0.00987 329 -0.2647 0.00072 330 -0.2605 -0.01502 331 -0.2583 -0.02130 332 -0.2577 -0.02271 333 -0.2511 -0.03311 334 -0.2495 -0.03429 335 -0.2407 -0.03426 336 -0.2046 -0.00699 337 -0.2036 -0.00653 338 -0.1995 -0.00490 339 -0.0649 -0.00000 340 -0.0506 -0.00000 341 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392 3.3895 0.00000 393 3.3899 0.00000 394 3.4154 0.00000 395 3.4341 0.00000 396 3.4517 0.00000 397 3.4989 0.00000 398 4.2633 0.00000 399 4.3767 0.00000 400 4.3872 0.00000 401 4.4054 0.00000 402 4.4358 0.00000 403 4.4749 0.00000 404 4.8231 0.00000 405 4.9528 0.00000 406 5.1515 0.00000 407 5.1821 0.00000 408 5.2506 0.00000 409 5.2598 0.00000 410 5.2932 0.00000 411 5.3180 0.00000 412 5.3269 0.00000 413 5.5049 0.00000 414 5.5944 0.00000 415 5.7159 0.00000 416 5.7197 0.00000 417 5.7715 0.00000 418 5.8316 0.00000 419 5.8409 0.00000 420 5.8603 0.00000 421 6.0244 0.00000 422 6.1289 0.00000 423 6.2476 0.00000 424 6.2978 0.00000 425 6.3110 0.00000 426 6.3546 0.00000 427 6.3635 0.00000 428 6.4015 0.00000 429 6.4300 0.00000 430 6.5164 0.00000 431 6.7023 0.00000 432 6.7653 0.00000 433 6.8065 0.00000 434 6.8312 0.00000 435 6.8557 0.00000 436 6.9606 0.00000 437 7.0409 0.00000 438 7.0446 0.00000 439 7.0871 0.00000 440 7.1146 0.00000 441 7.1706 0.00000 442 7.2336 0.00000 443 7.3005 0.00000 444 7.3398 0.00000 445 7.3446 0.00000 446 7.3860 0.00000 447 7.4379 0.00000 448 7.4643 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0870 1.00000 2 -20.8953 1.00000 3 -20.7255 1.00000 4 -19.9766 1.00000 5 -12.3752 1.00000 6 -9.6608 1.00000 7 -9.4353 1.00000 8 -8.9774 1.00000 9 -8.6265 1.00000 10 -8.3674 1.00000 11 -8.3654 1.00000 12 -8.3007 1.00000 13 -7.6653 1.00000 14 -7.4786 1.00000 15 -7.4753 1.00000 16 -7.3489 1.00000 17 -7.2423 1.00000 18 -7.1566 1.00000 19 -7.1467 1.00000 20 -7.1407 1.00000 21 -7.1316 1.00000 22 -7.0520 1.00000 23 -6.9620 1.00000 24 -6.9581 1.00000 25 -6.9058 1.00000 26 -6.8048 1.00000 27 -6.8031 1.00000 28 -6.7676 1.00000 29 -6.7380 1.00000 30 -6.7353 1.00000 31 -6.7029 1.00000 32 -6.6353 1.00000 33 -6.6300 1.00000 34 -6.5993 1.00000 35 -6.5220 1.00000 36 -6.5200 1.00000 37 -6.5120 1.00000 38 -6.4147 1.00000 39 -6.4038 1.00000 40 -6.4018 1.00000 41 -6.3777 1.00000 42 -6.3729 1.00000 43 -6.2689 1.00000 44 -6.2616 1.00000 45 -6.2561 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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) -37.71767 E6 (eV) : -19.9441 E8 (eV) : -17.7735 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389364.20025388823.35299************ -349.52308 -209.84499 -25.32113 Hartree399602.67352399188.39187************ -240.90489 -168.83517 13.16212 E(xc) -2990.85150 -2991.18321 -3009.04358 -0.43470 -0.19960 -0.20784 Local ************************807196.53022 569.36733 376.90497 6.90732 n-local 307.35323 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0.156E-02 0.517E-03 0.243E-01 ----------------------------------------------------------------------------------------------- -.577E+02 -.161E+02 0.211E+02 0.625E-12 -.284E-13 0.259E-10 0.577E+02 0.161E+02 -.156E+02 0.765E-03 0.110E-02 -.550E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00074 6.36599 0.02076 0.001408 -0.003157 -0.002304 9.61773 8.76684 0.01673 0.002650 -0.001469 0.007544 8.23165 6.36690 0.02254 -0.000302 -0.001932 -0.011600 6.84372 8.76694 0.02949 0.000923 -0.001471 -0.003666 12.38534 3.96450 0.02142 0.004287 -0.000834 -0.000813 11.00263 1.56224 0.03143 0.001481 -0.000106 0.000844 9.61705 3.96467 0.02477 -0.000202 -0.001514 -0.009174 2.68734 1.56460 0.01952 -0.000541 0.003163 -0.006321 15.15923 8.76650 0.03409 0.003529 -0.001714 0.003272 13.77098 6.36777 0.01789 0.004072 -0.002163 -0.000301 12.38603 8.76624 0.02378 0.002682 0.000104 0.007544 5.45822 6.36672 0.01899 0.003213 -0.003964 -0.005832 8.23004 1.56262 0.02766 0.001179 0.002407 -0.001804 6.84624 3.96375 0.02240 -0.000725 0.001810 -0.001929 5.45913 1.56308 0.02524 0.001283 -0.000700 -0.004431 4.07224 3.96404 0.01616 0.002411 0.001244 -0.008361 12.38630 7.16075 2.31810 0.002628 -0.003519 -0.007131 11.00170 4.75686 2.31969 0.000696 -0.003868 -0.014981 9.61699 7.16387 2.31595 -0.004652 -0.001165 -0.006684 13.77186 4.75954 2.30656 0.004878 -0.001749 -0.001939 11.00206 9.56020 2.32398 -0.000476 0.001146 -0.001786 4.07438 2.35961 2.31639 -0.009308 -0.003017 -0.022928 8.23343 9.56435 2.31591 -0.005158 0.003481 -0.011528 12.39022 2.35520 2.32131 0.002375 0.002460 -0.000592 8.23081 4.75983 2.31543 -0.005702 0.001819 -0.002711 6.84198 7.16033 2.31805 0.002256 -0.000169 0.000219 5.45739 4.75800 2.30836 -0.001371 0.003911 -0.006531 15.15947 7.15822 2.32004 0.004093 -0.001685 -0.002034 9.61828 2.35405 2.32323 0.001112 0.002731 -0.005487 13.77197 9.55970 2.32793 0.004642 -0.001825 -0.004585 6.84461 2.35789 2.32224 -0.002335 -0.000118 -0.010608 16.54586 9.55237 2.33815 0.001752 -0.003546 -0.001610 5.45964 3.14966 4.57110 -0.003250 -0.001862 -0.021219 4.06718 5.55021 4.55456 0.006616 0.004963 0.011094 2.67905 3.14966 4.56863 -0.000595 0.001847 -0.002730 12.38178 5.54905 4.56846 0.000544 -0.000776 -0.009814 6.84538 0.75463 4.58686 0.002224 0.003957 -0.008327 11.00036 7.95491 4.58157 0.000425 -0.001608 -0.011094 4.07085 0.75669 4.58121 -0.001624 -0.006651 -0.009327 13.77220 7.96022 4.57833 -0.001579 -0.005490 0.000039 9.61915 5.55125 4.56943 -0.018899 0.004330 0.013394 8.24003 3.14926 4.57304 -0.010415 0.006219 0.004583 6.84264 5.55329 4.56158 0.000419 -0.000216 0.033080 11.00163 3.14441 4.58218 -0.017368 0.017029 0.007551 8.22912 7.96751 4.56674 0.002687 -0.040066 0.029717 1.29731 0.75145 4.58753 -0.002803 -0.003562 -0.013540 5.45774 7.94461 4.59964 -0.000154 -0.020035 0.016217 9.61751 0.74940 4.59258 -0.004340 0.001431 -0.005766 6.84931 3.93225 6.84765 0.009162 -0.002167 0.013177 5.45372 1.54051 6.88389 0.016455 0.017856 -0.021565 4.04776 3.92968 6.83287 0.023333 -0.025394 -0.027591 8.22909 1.54413 6.89107 -0.004689 0.007973 -0.017041 5.45132 6.33816 6.86581 -0.008247 -0.029834 0.040125 15.15111 8.75080 6.89458 -0.000968 -0.000470 -0.013328 13.75071 6.35462 6.84083 -0.008373 -0.002807 -0.007361 12.38214 8.75204 6.88677 -0.004701 0.006480 -0.016880 2.67669 1.54133 6.88363 0.001912 -0.005429 -0.019499 12.37535 3.94628 6.87720 -0.011941 -0.002166 -0.019585 10.99630 1.54566 6.89447 -0.011357 0.009710 -0.026916 9.61865 3.94588 6.88474 -0.036469 0.013618 0.037589 9.61380 8.75309 6.88113 -0.013767 -0.024287 -0.026747 8.24092 6.36020 6.83993 -0.020104 -0.081383 0.123522 6.84505 8.75331 6.88836 0.005126 -0.024854 -0.026668 10.99894 6.35165 6.87932 -0.014520 -0.010631 -0.026240 8.40575 3.47598 9.61914 0.121266 -0.676519 -1.114832 8.16073 5.28777 8.81428 0.128975 -0.295592 1.166104 5.52241 4.87205 9.61720 -0.225848 0.221862 0.109369 4.73157 6.21357 9.60064 -0.072382 -0.104321 0.085378 7.77130 5.39891 9.78357 -0.246210 1.258616 -0.403592 4.75706 5.33020 9.18187 0.236748 0.187612 0.053319 8.60200 3.28389 10.54656 -0.719215 0.122924 1.327367 6.30436 4.47514 11.38292 0.859414 -0.750781 0.188597 7.76574 4.59087 11.22169 0.021735 0.245877 -1.272314 ----------------------------------------------------------------------------------- total drift: -0.000655 0.000056 -0.010197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4843542841 eV energy without entropy= -454.4836093992 energy(sigma->0) = -454.48410599 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.214 7.201 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.790 11 0.375 0.214 7.201 7.791 12 0.375 0.213 7.202 7.790 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.202 7.790 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.197 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.199 7.837 42 0.366 0.273 7.199 7.837 43 0.366 0.274 7.198 7.837 44 0.365 0.273 7.199 7.838 45 0.365 0.272 7.202 7.839 46 0.365 0.273 7.198 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.807 50 0.375 0.214 7.204 7.793 51 0.368 0.213 7.211 7.792 52 0.375 0.215 7.202 7.793 53 0.360 0.216 7.202 7.778 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.206 7.800 61 0.376 0.215 7.202 7.793 62 0.381 0.224 7.211 7.815 63 0.374 0.212 7.206 7.792 64 0.375 0.215 7.203 7.793 65 1.189 0.684 0.381 2.255 66 1.054 0.606 0.289 1.948 67 1.140 0.638 0.341 2.119 68 1.172 0.621 0.349 2.142 69 0.149 0.637 0.000 0.786 70 0.148 0.638 0.000 0.786 71 0.152 0.630 0.000 0.781 72 0.154 0.624 0.000 0.778 73 0.526 0.660 0.094 1.280 -------------------------------------------------- tot 29.36 21.34 462.29 512.99 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 -0.01 -0.01 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): 5359.096 User time (sec): 4249.197 System time (sec): 1109.899 Elapsed time (sec): 5371.664 Maximum memory used (kb): 217512. Average memory used (kb): N/A Minor page faults: 127954 Major page faults: 0 Voluntary context switches: 3506