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 12:46:21 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 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 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 38 2.77 30 2.77 17 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 39 2.77 21 2.77 20 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 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 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 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 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 40 2.78 43 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 39 2.77 48 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 41 2.77 19 2.77 40 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 23 2.77 46 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 62 2.78 45 2.78 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 18 2.78 41 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 48 2.77 45 2.77 40 2.77 34 2.77 46 2.77 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.73 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.78 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.662 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.78 58 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 66 2.78 44 2.79 62 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.12 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.78 53 2.79 60 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.542 0.403 0.326- 69 1.12 71 1.52 66 1.74 66 0.453 0.565 0.300- 69 0.99 65 1.74 62 2.12 49 2.73 60 2.78 67 0.248 0.506 0.329- 70 0.99 68 1.55 68 0.104 0.643 0.329- 70 0.98 67 1.55 69 0.446 0.508 0.324- 66 0.99 65 1.12 70 0.151 0.546 0.318- 68 0.98 67 0.99 71 0.606 0.348 0.373- 65 1.52 72 0.330 0.481 0.394- 73 0.475 0.454 0.401- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660806750 0.663054100 0.000683260 0.411041330 0.913052370 0.000535020 0.410989560 0.663125470 0.000672180 0.160797240 0.913114330 0.000892870 0.910793320 0.412930700 0.000723090 0.911148220 0.162730000 0.001041940 0.661061260 0.412913970 0.000777930 0.161032630 0.163024880 0.000740000 0.910843580 0.913036990 0.001047730 0.910572000 0.663193810 0.000567940 0.660794590 0.912975910 0.000765980 0.160812740 0.663098770 0.000552990 0.661045900 0.162711680 0.000910370 0.411159620 0.412804000 0.000691800 0.411059730 0.162817280 0.000896680 0.160977080 0.412842440 0.000588930 0.744406650 0.745867630 0.079775420 0.744754120 0.495544240 0.079763200 0.494499340 0.746177240 0.079646200 0.994455450 0.495807260 0.079437670 0.494627900 0.995760180 0.079964700 0.244842960 0.246014300 0.079886770 0.244648200 0.996299020 0.079668570 0.995075980 0.245596560 0.079928160 0.494665390 0.495787230 0.079547970 0.244341450 0.745885850 0.079592890 0.244569470 0.495647340 0.079403700 0.994559310 0.745654470 0.079718960 0.744959610 0.245348830 0.079890460 0.744415480 0.995764010 0.080070320 0.494623070 0.245710670 0.079921700 0.994891900 0.995244730 0.080326360 0.328414320 0.328431460 0.157467820 0.077845390 0.578370230 0.156726180 0.078000180 0.328383510 0.157476240 0.827952780 0.578157800 0.157270100 0.578101960 0.078772300 0.157881420 0.577990880 0.828774400 0.157678260 0.327877760 0.079081200 0.157730860 0.827739380 0.829285050 0.157524920 0.578760160 0.578424740 0.157103600 0.579228580 0.328207420 0.157289300 0.328193740 0.578724270 0.156734000 0.828976070 0.327616060 0.157577640 0.327223480 0.830399990 0.156982430 0.078000930 0.078716350 0.157872950 0.078274500 0.828323490 0.157917560 0.828422380 0.078393370 0.157997150 0.412443820 0.410341690 0.235431510 0.411658470 0.160761540 0.237028560 0.160121340 0.410689310 0.235601350 0.661850470 0.161230750 0.237094040 0.161356950 0.661579410 0.235552650 0.910988090 0.911789010 0.237224990 0.909459740 0.662411940 0.235509520 0.661164030 0.911867080 0.237050650 0.161232500 0.161024790 0.237028060 0.910890860 0.411422700 0.236748060 0.911504340 0.161293490 0.237260060 0.662733110 0.411124270 0.236427190 0.411341560 0.912248930 0.236853900 0.411771640 0.664047020 0.234655710 0.161471840 0.912200610 0.236996100 0.661470400 0.661943360 0.236764090 0.541885480 0.402861030 0.326351950 0.453488180 0.565497300 0.299941860 0.247520680 0.506230080 0.329203770 0.103839610 0.642566550 0.328507880 0.445936030 0.507674020 0.324395960 0.150893600 0.545752790 0.317997590 0.606141100 0.347628720 0.373416610 0.330061620 0.480671340 0.394141600 0.474664350 0.453863850 0.400735540 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66080675 0.66305410 0.00068326 0.41104133 0.91305237 0.00053502 0.41098956 0.66312547 0.00067218 0.16079724 0.91311433 0.00089287 0.91079332 0.41293070 0.00072309 0.91114822 0.16273000 0.00104194 0.66106126 0.41291397 0.00077793 0.16103263 0.16302488 0.00074000 0.91084358 0.91303699 0.00104773 0.91057200 0.66319381 0.00056794 0.66079459 0.91297591 0.00076598 0.16081274 0.66309877 0.00055299 0.66104590 0.16271168 0.00091037 0.41115962 0.41280400 0.00069180 0.41105973 0.16281728 0.00089668 0.16097708 0.41284244 0.00058893 0.74440665 0.74586763 0.07977542 0.74475412 0.49554424 0.07976320 0.49449934 0.74617724 0.07964620 0.99445545 0.49580726 0.07943767 0.49462790 0.99576018 0.07996470 0.24484296 0.24601430 0.07988677 0.24464820 0.99629902 0.07966857 0.99507598 0.24559656 0.07992816 0.49466539 0.49578723 0.07954797 0.24434145 0.74588585 0.07959289 0.24456947 0.49564734 0.07940370 0.99455931 0.74565447 0.07971896 0.74495961 0.24534883 0.07989046 0.74441548 0.99576401 0.08007032 0.49462307 0.24571067 0.07992170 0.99489190 0.99524473 0.08032636 0.32841432 0.32843146 0.15746782 0.07784539 0.57837023 0.15672618 0.07800018 0.32838351 0.15747624 0.82795278 0.57815780 0.15727010 0.57810196 0.07877230 0.15788142 0.57799088 0.82877440 0.15767826 0.32787776 0.07908120 0.15773086 0.82773938 0.82928505 0.15752492 0.57876016 0.57842474 0.15710360 0.57922858 0.32820742 0.15728930 0.32819374 0.57872427 0.15673400 0.82897607 0.32761606 0.15757764 0.32722348 0.83039999 0.15698243 0.07800093 0.07871635 0.15787295 0.07827450 0.82832349 0.15791756 0.82842238 0.07839337 0.15799715 0.41244382 0.41034169 0.23543151 0.41165847 0.16076154 0.23702856 0.16012134 0.41068931 0.23560135 0.66185047 0.16123075 0.23709404 0.16135695 0.66157941 0.23555265 0.91098809 0.91178901 0.23722499 0.90945974 0.66241194 0.23550952 0.66116403 0.91186708 0.23705065 0.16123250 0.16102479 0.23702806 0.91089086 0.41142270 0.23674806 0.91150434 0.16129349 0.23726006 0.66273311 0.41112427 0.23642719 0.41134156 0.91224893 0.23685390 0.41177164 0.66404702 0.23465571 0.16147184 0.91220061 0.23699610 0.66147040 0.66194336 0.23676409 0.54188548 0.40286103 0.32635195 0.45348818 0.56549730 0.29994186 0.24752068 0.50623008 0.32920377 0.10383961 0.64256655 0.32850788 0.44593603 0.50767402 0.32439596 0.15089360 0.54575279 0.31799759 0.60614110 0.34762872 0.37341661 0.33006162 0.48067134 0.39414160 0.47466435 0.45386385 0.40073554 position of ions in cartesian coordinates (Angst): 11.00190439 6.36633806 0.01985035 9.61863310 8.76670555 0.01554362 8.23260207 6.36702332 0.01952845 6.84454562 8.76730046 0.02594003 12.38693389 3.96476914 0.02100751 11.00389377 1.56245802 0.03027087 9.61808702 3.96460850 0.02260074 2.68907264 1.56528932 0.02149878 15.15980491 8.76655788 0.03043908 13.77180097 6.36767949 0.01650003 12.38719842 8.76597141 0.02225357 5.45876893 6.36676696 0.01606569 8.23093305 1.56228211 0.02644844 6.84684317 3.96355262 0.02009846 5.45994702 1.56329604 0.02605072 4.07330770 3.96392171 0.01710984 12.38784063 7.16147518 2.31766837 11.00403801 4.75798605 2.31731335 9.61885983 7.16444792 2.31391422 13.77390947 4.76051144 2.30785592 11.00383550 9.56082759 2.32316741 4.07831693 2.36211525 2.32090336 8.23532285 9.56600129 2.31456412 12.39375893 2.35810431 2.32210583 8.23267652 4.76031913 2.31106040 6.84376927 7.16165012 2.31236543 5.45911284 4.75897597 2.30686901 15.16007626 7.15942852 2.31602807 9.61937072 2.35572572 2.32101056 13.77322641 9.56086437 2.32623593 6.84592063 2.35919994 2.32191816 16.54735457 9.55587848 2.33367451 5.46173950 3.15344661 4.57481998 4.06922994 5.55324280 4.55327355 2.68515741 3.15298622 4.57506460 12.38441722 5.55120315 4.56907574 6.84602828 0.75633510 4.58683606 11.00239526 7.95750755 4.58093377 4.07353022 0.75930102 4.58246193 13.77416242 7.96241058 4.57647888 9.62312358 5.55376618 4.56423851 8.24124991 3.15129548 4.56963355 6.84677942 5.55664213 4.55350074 11.00689693 3.14561752 4.57801052 8.23117380 7.97311571 4.56071823 1.30114852 0.75579790 4.58658999 5.45959063 7.95317812 4.58788602 9.61920492 0.75269679 4.59019830 6.84743127 3.93991066 6.83985323 5.45518930 1.54355777 6.88625138 4.05188443 3.94324835 6.84478749 8.23164378 1.54806291 6.88815373 5.45638003 6.35217877 6.84337264 15.15448897 8.75457535 6.89195815 13.75513519 6.36017234 6.84211960 12.38514762 8.75532494 6.88689315 2.68020118 1.54608538 6.88623685 12.37965579 3.95029002 6.87810218 10.99987882 1.54866531 6.89297701 9.62670154 3.94742464 6.86878013 9.61750789 8.75899129 6.88117709 8.24638148 6.37587162 6.81731437 6.84695969 8.75852734 6.88530834 11.00310488 6.35567325 6.87856789 8.24106922 3.86808484 9.48131131 8.16258318 5.42964290 8.71403449 5.55049749 4.86058653 9.56416356 4.71329427 6.16962611 9.54394628 7.75831284 4.87445057 9.42448508 4.69829495 5.24006527 9.23859700 8.64728729 3.33776980 10.84865320 6.32393698 4.61518336 11.45076415 7.77852689 4.35779027 11.64233401 -------------------------------------------------------------------------------------------------------- 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 4618 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4220963E+04 (-0.2537986E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14406.759119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004047 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635055 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403825.66124499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29233406 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00108845 eigenvalues EBANDS = 2476.45268946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.96261704 eV energy without entropy = 4220.96370549 energy(sigma->0) = 4220.96297986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4324074E+04 (-0.3924099E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14406.759119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004047 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635055 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403825.66124499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29233406 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00261940 eigenvalues EBANDS = -1847.62506604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.11143060 eV energy without entropy = -103.11405000 energy(sigma->0) = -103.11230374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3234148E+03 (-0.3019929E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14406.759119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004047 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635055 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403825.66124499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29233406 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00909711 eigenvalues EBANDS = -2171.04630397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.52619082 eV energy without entropy = -426.53528793 energy(sigma->0) = -426.52922319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8577345E+01 (-0.8470334E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14406.759119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004047 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635055 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403825.66124499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29233406 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01042016 eigenvalues EBANDS = -2179.62497175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10353556 eV energy without entropy = -435.11395572 energy(sigma->0) = -435.10700894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2898932E+00 (-0.2891385E+00) number of electron 674.0000010 magnetization 69.8655296 augmentation part 188.2521480 magnetization 53.6763905 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14406.759119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97474E+01 rms(broyden)= 0.97471E+01 rms(prec ) = 0.98263E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635055 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403825.66124499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29233406 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01044580 eigenvalues EBANDS = -2179.91489059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.39342876 eV energy without entropy = -435.40387456 energy(sigma->0) = -435.39691069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4602324E+02 (-0.1114101E+02) number of electron 674.0000010 magnetization 67.4973402 augmentation part 199.6578897 magnetization 50.4993925 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.907870 electrons x Angstroem Tr[quadrupol] -14393.689297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024113 eV added-field ion interaction 10.374159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74454E+01 rms(broyden)= 0.74446E+01 rms(prec ) = 0.80993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8255 0.8255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.00234988 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -402980.74621427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80405177 PAW double counting = 51884.66161728 -50176.57263271 entropy T*S EENTRO = -0.00177627 eigenvalues EBANDS = -2903.88923662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.37018823 eV energy without entropy = -389.36841196 energy(sigma->0) = -389.36959614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11357 total energy-change (2. order) :-0.4301301E+03 (-0.4351608E+02) number of electron 674.0000009 magnetization 66.1142588 augmentation part 181.5719051 magnetization 46.1084398 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.762985 electrons x Angstroem Tr[quadrupol] -14414.565182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.338074 eV added-field ion interaction -77.280072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15134E+02 rms(broyden)= 0.15134E+02 rms(prec ) = 0.20551E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5470 0.9645 0.1294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.03415796 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403780.03470135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.62537088 PAW double counting = 55176.67022702 -53496.41115887 entropy T*S EENTRO = 0.00379703 eigenvalues EBANDS = -2408.75963227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -819.50028689 eV energy without entropy = -819.50408392 energy(sigma->0) = -819.50155257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9887 total energy-change (2. order) : 0.3312814E+03 (-0.1005008E+02) number of electron 674.0000010 magnetization 62.9467483 augmentation part 194.8762361 magnetization 52.2214209 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.097027 electrons x Angstroem Tr[quadrupol] -14411.549078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035208 eV added-field ion interaction 25.628096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88326E+01 rms(broyden)= 0.88322E+01 rms(prec ) = 0.99375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5972 1.3188 0.3209 0.1519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.24519203 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403630.27861371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.78432216 PAW double counting = 56922.82791400 -55265.37371606 entropy T*S EENTRO = 0.01121200 eigenvalues EBANDS = -2307.80681413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -488.21885099 eV energy without entropy = -488.23006300 energy(sigma->0) = -488.22258833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.6256241E+02 (-0.6931725E+01) number of electron 674.0000010 magnetization 59.8273802 augmentation part 199.8678699 magnetization 50.3340318 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.888813 electrons x Angstroem Tr[quadrupol] -14389.521766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023111 eV added-field ion interaction -26.067705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61890E+01 rms(broyden)= 0.61888E+01 rms(prec ) = 0.85510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7155 1.7360 0.6783 0.3302 0.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.56148686 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -402923.56617567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.83597249 PAW double counting = 59850.08552298 -58225.99027425 entropy T*S EENTRO = -0.00992860 eigenvalues EBANDS = -2872.94470248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.65644597 eV energy without entropy = -425.64651738 energy(sigma->0) = -425.65313644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) : 0.5859356E+02 (-0.3348066E+01) number of electron 674.0000010 magnetization 57.4656838 augmentation part 200.0398730 magnetization 42.7648784 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.451666 electrons x Angstroem Tr[quadrupol] -14415.986217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061651 eV added-field ion interaction -51.237890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23438E+01 rms(broyden)= 0.23436E+01 rms(prec ) = 0.28073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7341 1.9134 0.6602 0.6602 0.3177 0.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.35276267 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403574.72011655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.67706010 PAW double counting = 60675.00912545 -59047.70360868 entropy T*S EENTRO = -0.02851407 eigenvalues EBANDS = -2147.02124592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.06288428 eV energy without entropy = -367.03437022 energy(sigma->0) = -367.05337959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10283 total energy-change (2. order) :-0.3676436E+01 (-0.1295709E+01) number of electron 674.0000010 magnetization 56.0903374 augmentation part 201.3950558 magnetization 40.0057841 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.056339 electrons x Angstroem Tr[quadrupol] -14413.034265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction 2.156642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27421E+01 rms(broyden)= 0.27415E+01 rms(prec ) = 0.33462E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7175 2.1482 0.6534 0.5422 0.5422 0.2998 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80885292 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403446.01658024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38472450 PAW double counting = 61310.77909512 -59689.99985840 entropy T*S EENTRO = 0.01077416 eigenvalues EBANDS = -2324.07798079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.73932004 eV energy without entropy = -370.75009420 energy(sigma->0) = -370.74291142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10107 total energy-change (2. order) : 0.6153430E+00 (-0.3600557E+00) number of electron 674.0000010 magnetization 54.9553104 augmentation part 201.1707707 magnetization 38.0002107 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.449103 electrons x Angstroem Tr[quadrupol] -14411.437557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005901 eV added-field ion interaction 18.531422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18918E+01 rms(broyden)= 0.18917E+01 rms(prec ) = 0.23301E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6669 2.1534 0.5841 0.5841 0.6352 0.1189 0.3151 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.17782453 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403415.96044609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82226999 PAW double counting = 61703.68432859 -60086.44107110 entropy T*S EENTRO = 0.00536464 eigenvalues EBANDS = -2365.78390026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.12397699 eV energy without entropy = -370.12934163 energy(sigma->0) = -370.12576521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10100 total energy-change (2. order) :-0.1589831E+01 (-0.1946335E+00) number of electron 674.0000010 magnetization 53.6370909 augmentation part 201.0183648 magnetization 38.1789055 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.396002 electrons x Angstroem Tr[quadrupol] -14408.007746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004588 eV added-field ion interaction 15.158790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14005E+01 rms(broyden)= 0.14005E+01 rms(prec ) = 0.14894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6650 2.0550 0.7139 0.7139 0.5833 0.5833 0.1189 0.2862 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.80650629 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403364.92107412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.42565868 PAW double counting = 61765.45287133 -60148.54946711 entropy T*S EENTRO = -0.00724458 eigenvalues EBANDS = -2412.29271148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.71380828 eV energy without entropy = -371.70656370 energy(sigma->0) = -371.71139342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) :-0.4593151E+01 (-0.1541353E+00) number of electron 674.0000010 magnetization 52.5891572 augmentation part 200.8593777 magnetization 36.4082419 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.313827 electrons x Angstroem Tr[quadrupol] -14405.914150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002881 eV added-field ion interaction 8.267775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11925E+01 rms(broyden)= 0.11925E+01 rms(prec ) = 0.12748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6422 1.9994 0.8553 0.8553 0.5357 0.5357 0.1189 0.3298 0.3298 0.2196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.91719728 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403335.93060097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.74478605 PAW double counting = 61580.52846182 -59960.90505929 entropy T*S EENTRO = -0.00397451 eigenvalues EBANDS = -2438.02942238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.30695930 eV energy without entropy = -376.30298479 energy(sigma->0) = -376.30563447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) :-0.2938238E+01 (-0.9136383E-01) number of electron 674.0000010 magnetization 49.1019607 augmentation part 200.7016076 magnetization 33.3674505 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.286297 electrons x Angstroem Tr[quadrupol] -14406.731247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002398 eV added-field ion interaction 16.938747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92648E+00 rms(broyden)= 0.92646E+00 rms(prec ) = 0.97274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7192 1.9182 1.2985 1.2985 0.5589 0.5589 0.6279 0.1189 0.3056 0.3056 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.58865236 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403350.02470211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.47329445 PAW double counting = 61463.28151247 -59841.68296375 entropy T*S EENTRO = -0.00681163 eigenvalues EBANDS = -2435.24583148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.24519698 eV energy without entropy = -379.23838535 energy(sigma->0) = -379.24292644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11745 total energy-change (2. order) :-0.8724845E+01 (-0.2629358E+00) number of electron 674.0000010 magnetization 46.9571970 augmentation part 200.4538220 magnetization 32.0074935 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.364689 electrons x Angstroem Tr[quadrupol] -14406.473126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003891 eV added-field ion interaction 25.929167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10690E+01 rms(broyden)= 0.10689E+01 rms(prec ) = 0.11535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7086 1.9024 1.4374 1.2863 0.7430 0.5766 0.5766 0.1189 0.3684 0.3035 0.2763 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.57757927 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403352.91927509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.57686667 PAW double counting = 61492.17766140 -59870.17149691 entropy T*S EENTRO = -0.00479911 eigenvalues EBANDS = -2444.57823120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.97004227 eV energy without entropy = -387.96524316 energy(sigma->0) = -387.96844257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.2030205E+01 (-0.1001145E+00) number of electron 674.0000010 magnetization 45.2396085 augmentation part 200.3684380 magnetization 30.6650969 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.392207 electrons x Angstroem Tr[quadrupol] -14405.856121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004500 eV added-field ion interaction 26.715515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78353E+00 rms(broyden)= 0.78351E+00 rms(prec ) = 0.86539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7207 1.8717 1.8717 0.9844 0.9844 0.6007 0.6007 0.5593 0.1189 0.2922 0.2922 0.2739 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.36331845 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403349.52617597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.29728188 PAW double counting = 61528.75612354 -59907.09610188 entropy T*S EENTRO = -0.00123369 eigenvalues EBANDS = -2449.16511269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.00024766 eV energy without entropy = -389.99901397 energy(sigma->0) = -389.99983643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10409 total energy-change (2. order) :-0.2714040E+01 (-0.4834533E-01) number of electron 674.0000010 magnetization 43.5113723 augmentation part 200.3211162 magnetization 29.4791384 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.369666 electrons x Angstroem Tr[quadrupol] -14405.936073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003998 eV added-field ion interaction 25.180092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74756E+00 rms(broyden)= 0.74756E+00 rms(prec ) = 0.84314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 2.0449 2.0449 0.9994 0.9994 0.5930 0.5930 0.6134 0.1189 0.4064 0.3566 0.3072 0.2356 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.82839778 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403356.53536466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.42366654 PAW double counting = 61483.15145533 -59861.21803080 entropy T*S EENTRO = -0.00856966 eigenvalues EBANDS = -2441.72749493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.71428770 eV energy without entropy = -392.70571804 energy(sigma->0) = -392.71143115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) :-0.2285938E+01 (-0.4860617E-01) number of electron 674.0000010 magnetization 39.7936101 augmentation part 200.2834108 magnetization 26.4688998 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.340085 electrons x Angstroem Tr[quadrupol] -14406.169445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003384 eV added-field ion interaction 21.135805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70102E+00 rms(broyden)= 0.70101E+00 rms(prec ) = 0.78292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7976 2.4079 2.4079 1.2070 1.2070 0.5772 0.5772 0.7490 0.6026 0.1189 0.3139 0.3139 0.2572 0.1990 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.78472452 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403368.33447529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.90899178 PAW double counting = 61416.10834367 -59793.66302101 entropy T*S EENTRO = -0.01526198 eigenvalues EBANDS = -2427.16117966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.00022527 eV energy without entropy = -394.98496329 energy(sigma->0) = -394.99513794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12255 total energy-change (2. order) :-0.3855733E+01 (-0.1320486E+00) number of electron 674.0000010 magnetization 36.1242913 augmentation part 200.2395153 magnetization 24.2049650 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.271489 electrons x Angstroem Tr[quadrupol] -14407.284367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002156 eV added-field ion interaction 16.062634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59132E+00 rms(broyden)= 0.59131E+00 rms(prec ) = 0.62813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8204 2.8249 2.5551 1.3100 1.3100 0.5793 0.5793 0.7470 0.6330 0.1189 0.3741 0.3156 0.2890 0.2620 0.2007 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.71278151 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403396.97679958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.29712706 PAW double counting = 61305.60057138 -59682.38046129 entropy T*S EENTRO = -0.01981401 eigenvalues EBANDS = -2395.46101562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.85595784 eV energy without entropy = -398.83614383 energy(sigma->0) = -398.84935317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12018 total energy-change (2. order) :-0.3637419E+01 (-0.9796182E-01) number of electron 674.0000010 magnetization 31.1113857 augmentation part 200.1769609 magnetization 20.4798883 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.200874 electrons x Angstroem Tr[quadrupol] -14408.325029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001180 eV added-field ion interaction 10.086682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46987E+00 rms(broyden)= 0.46986E+00 rms(prec ) = 0.47789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8782 3.8795 2.3189 1.4649 1.4649 0.7409 0.7409 0.5823 0.5823 0.5600 0.1189 0.3354 0.3084 0.3084 0.2438 0.1980 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.73780513 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403422.58877586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.55325772 PAW double counting = 61224.16919532 -59600.40056584 entropy T*S EENTRO = -0.01525441 eigenvalues EBANDS = -2365.32069148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.49337670 eV energy without entropy = -402.47812229 energy(sigma->0) = -402.48829190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12613 total energy-change (2. order) :-0.4540626E+01 (-0.1361906E+00) number of electron 674.0000010 magnetization 26.4551650 augmentation part 200.0456997 magnetization 17.5544398 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.059668 electrons x Angstroem Tr[quadrupol] -14409.868732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction 2.818155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46886E+00 rms(broyden)= 0.46885E+00 rms(prec ) = 0.48716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9342 5.0201 2.2714 1.5537 1.5537 0.7814 0.7814 0.5817 0.5817 0.5406 0.5406 0.1189 0.3026 0.3026 0.3019 0.2472 0.2011 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47035414 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403451.94704279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92263507 PAW double counting = 61162.55613752 -59538.52923929 entropy T*S EENTRO = -0.01620421 eigenvalues EBANDS = -2329.86229566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.03400252 eV energy without entropy = -407.01779831 energy(sigma->0) = -407.02860111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12399 total energy-change (2. order) :-0.2857258E+01 (-0.1030687E+00) number of electron 674.0000010 magnetization 23.2133412 augmentation part 199.9469269 magnetization 16.2820395 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.115856 electrons x Angstroem Tr[quadrupol] -14411.514994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction -5.471918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53087E+00 rms(broyden)= 0.53086E+00 rms(prec ) = 0.56560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9330 5.5134 2.3060 1.5806 1.5806 0.7851 0.7851 0.5796 0.5796 0.6029 0.6029 0.1189 0.3065 0.3058 0.3058 0.2496 0.2017 0.2017 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.17999268 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403478.84047699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.68409499 PAW double counting = 61107.36452668 -59483.20107398 entropy T*S EENTRO = -0.02582056 eigenvalues EBANDS = -2295.42415642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89126089 eV energy without entropy = -409.86544033 energy(sigma->0) = -409.88265403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11646 total energy-change (2. order) :-0.1216131E+01 (-0.4556013E-01) number of electron 674.0000010 magnetization 21.8541215 augmentation part 199.8990170 magnetization 16.3726405 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.254270 electrons x Angstroem Tr[quadrupol] -14412.939722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001891 eV added-field ion interaction -9.733344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50103E+00 rms(broyden)= 0.50102E+00 rms(prec ) = 0.52627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 5.5569 2.3141 1.5840 1.5840 0.7807 0.7807 0.5792 0.5792 0.6064 0.6064 0.1189 0.3054 0.3054 0.3055 0.2502 0.2011 0.2011 0.1835 0.0679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.91706787 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403498.59767073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76666450 PAW double counting = 61054.08891221 -59429.72233389 entropy T*S EENTRO = -0.03019112 eigenvalues EBANDS = -2271.90149339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10739185 eV energy without entropy = -411.07720073 energy(sigma->0) = -411.09732815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10646 total energy-change (2. order) :-0.4168500E+00 (-0.8418910E-02) number of electron 674.0000010 magnetization 23.5584870 augmentation part 199.8768159 magnetization 18.7651150 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.308190 electrons x Angstroem Tr[quadrupol] -14413.620231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002779 eV added-field ion interaction -10.877861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48780E+00 rms(broyden)= 0.48780E+00 rms(prec ) = 0.50477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 5.3949 2.2699 1.5592 1.5592 0.7963 0.8356 0.8356 0.5798 0.5798 0.6191 0.6191 0.1189 0.3129 0.3129 0.3065 0.2794 0.2453 0.1992 0.2044 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.77166424 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403506.88093635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44553760 PAW double counting = 61027.45767841 -59402.97376094 entropy T*S EENTRO = -0.02908127 eigenvalues EBANDS = -2262.68699624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.52424183 eV energy without entropy = -411.49516056 energy(sigma->0) = -411.51454807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) : 0.3012759E+00 (-0.6799530E-02) number of electron 674.0000010 magnetization 25.7613623 augmentation part 199.9042146 magnetization 19.9407832 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.262434 electrons x Angstroem Tr[quadrupol] -14413.014125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002015 eV added-field ion interaction -8.479832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46680E+00 rms(broyden)= 0.46679E+00 rms(prec ) = 0.48959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 5.6069 2.0543 2.2291 1.5608 1.5608 0.9033 0.9033 0.5795 0.5795 0.6482 0.6482 0.4874 0.1189 0.3240 0.3094 0.3094 0.2738 0.2470 0.1998 0.2028 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.17045648 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403499.65971047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68544682 PAW double counting = 61057.66902255 -59433.29012603 entropy T*S EENTRO = -0.03149718 eigenvalues EBANDS = -2272.13821077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22296590 eV energy without entropy = -411.19146872 energy(sigma->0) = -411.21246684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) : 0.2132493E+00 (-0.9683466E-02) number of electron 674.0000010 magnetization 29.4810994 augmentation part 199.9091948 magnetization 22.1967613 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.225815 electrons x Angstroem Tr[quadrupol] -14412.700257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001492 eV added-field ion interaction -6.622858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42960E+00 rms(broyden)= 0.42959E+00 rms(prec ) = 0.44149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0798 6.3292 4.1846 2.2206 1.6394 1.6394 1.0481 1.0481 0.5801 0.5801 0.7139 0.7139 0.5887 0.1189 0.3626 0.3091 0.3091 0.3027 0.2518 0.2429 0.1996 0.2026 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02795413 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403499.88581587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02168171 PAW double counting = 61080.84910367 -59456.45292160 entropy T*S EENTRO = -0.02234806 eigenvalues EBANDS = -2273.91902325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00971657 eV energy without entropy = -410.98736850 energy(sigma->0) = -411.00226721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12713 total energy-change (2. order) :-0.1323788E+00 (-0.2370213E-01) number of electron 674.0000010 magnetization 32.6192012 augmentation part 199.9114189 magnetization 23.5490382 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.201979 electrons x Angstroem Tr[quadrupol] -14412.442733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001193 eV added-field ion interaction -6.526418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55640E+00 rms(broyden)= 0.55639E+00 rms(prec ) = 0.57333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1117 6.3085 5.6694 2.2815 1.6346 1.6346 1.0830 1.0830 0.5802 0.5802 0.7155 0.7155 0.5777 0.3844 0.1189 0.3094 0.3094 0.2990 0.2605 0.2420 0.2011 0.2011 0.2083 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12469200 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403500.61021782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38026625 PAW double counting = 61104.27634935 -59479.95496672 entropy T*S EENTRO = -0.00924634 eigenvalues EBANDS = -2273.72062474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.14209532 eV energy without entropy = -411.13284898 energy(sigma->0) = -411.13901320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10795 total energy-change (2. order) : 0.5077316E+00 (-0.7557625E-02) number of electron 674.0000010 magnetization 28.1209283 augmentation part 199.9243921 magnetization 18.2249387 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.169683 electrons x Angstroem Tr[quadrupol] -14411.850054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction -5.989122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64007E+00 rms(broyden)= 0.64007E+00 rms(prec ) = 0.64833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 6.7275 4.2689 2.2229 1.6657 1.6657 1.0659 1.0659 0.5801 0.5801 0.7216 0.7216 0.5927 0.2756 0.1189 0.3828 0.3089 0.3089 0.3035 0.2647 0.2442 0.1999 0.2023 0.2179 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.66233903 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403495.88186813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13915218 PAW double counting = 61121.68105853 -59497.35908406 entropy T*S EENTRO = -0.00630647 eigenvalues EBANDS = -2279.24130750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63436372 eV energy without entropy = -410.62805725 energy(sigma->0) = -410.63226157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10986 total energy-change (2. order) :-0.1009950E+01 (-0.9455182E-02) number of electron 674.0000010 magnetization 20.2956753 augmentation part 199.9110247 magnetization 11.5946855 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.240886 electrons x Angstroem Tr[quadrupol] -14412.916497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001698 eV added-field ion interaction -7.783565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50838E+00 rms(broyden)= 0.50838E+00 rms(prec ) = 0.51604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1202 9.9532 1.8736 1.8736 2.2051 1.8048 1.8048 1.0556 1.0556 0.5801 0.5801 0.7150 0.7150 0.5625 0.5625 0.1189 0.3373 0.3303 0.3044 0.3044 0.2508 0.2465 0.2025 0.2002 0.1977 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.86704136 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403503.63387278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83186873 PAW double counting = 61098.64318602 -59474.41865467 entropy T*S EENTRO = -0.00812374 eigenvalues EBANDS = -2269.29741133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.64431371 eV energy without entropy = -411.63618996 energy(sigma->0) = -411.64160579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13416 total energy-change (2. order) :-0.6642815E+00 (-0.4306228E-01) number of electron 674.0000010 magnetization 14.3520849 augmentation part 199.9023825 magnetization 8.8763065 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.427631 electrons x Angstroem Tr[quadrupol] -14414.966946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005350 eV added-field ion interaction -12.541852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52815E+00 rms(broyden)= 0.52813E+00 rms(prec ) = 0.54298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 13.2900 2.0528 2.0528 2.2188 1.9002 1.9002 1.0755 1.0755 0.5800 0.5800 0.7074 0.7074 0.5810 0.5810 0.4637 0.1189 0.3354 0.3235 0.3023 0.3023 0.2504 0.2449 0.1709 0.2027 0.1997 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.10510154 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403513.78316909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90918986 PAW double counting = 61046.38641883 -59422.37588469 entropy T*S EENTRO = -0.02952333 eigenvalues EBANDS = -2253.89238102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.30859519 eV energy without entropy = -412.27907186 energy(sigma->0) = -412.29875408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12550 total energy-change (2. order) :-0.9469544E+00 (-0.2512799E-01) number of electron 674.0000010 magnetization 8.4023323 augmentation part 199.9393881 magnetization 5.6919896 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.480636 electrons x Angstroem Tr[quadrupol] -14415.310510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006758 eV added-field ion interaction -29.870803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55476E+00 rms(broyden)= 0.55474E+00 rms(prec ) = 0.56101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 16.8647 2.0017 2.0017 2.1475 2.0071 2.0071 1.0812 1.0812 0.5798 0.5798 0.7097 0.7097 0.6363 0.6363 0.5429 0.1189 0.3561 0.3213 0.3027 0.3027 0.2725 0.2471 0.2471 0.2026 0.1998 0.1708 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.77474210 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403510.89957844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84193369 PAW double counting = 61012.06522186 -59388.20711397 entropy T*S EENTRO = -0.01434149 eigenvalues EBANDS = -2239.18806605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.25554960 eV energy without entropy = -413.24120811 energy(sigma->0) = -413.25076910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11650 total energy-change (2. order) :-0.7267475E+00 (-0.1335972E-01) number of electron 674.0000010 magnetization 5.5767602 augmentation part 199.9681407 magnetization 4.4136767 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.520563 electrons x Angstroem Tr[quadrupol] -14415.998811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007928 eV added-field ion interaction -38.564859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41332E+00 rms(broyden)= 0.41331E+00 rms(prec ) = 0.42165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 17.7071 1.9701 1.9701 2.1155 2.0307 2.0307 1.0776 1.0776 0.7246 0.7246 0.5798 0.5798 0.6330 0.6330 0.5545 0.1189 0.3625 0.3256 0.2999 0.2999 0.2826 0.2471 0.2471 0.2024 0.2000 0.1942 0.1708 0.1391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.07951676 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403510.12630699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99616211 PAW double counting = 60993.10446245 -59369.51789184 entropy T*S EENTRO = 0.01623400 eigenvalues EBANDS = -2230.90612628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98229708 eV energy without entropy = -413.99853108 energy(sigma->0) = -413.98770841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10381 total energy-change (2. order) :-0.3395638E+00 (-0.3381858E-02) number of electron 674.0000010 magnetization 5.5823543 augmentation part 199.9884489 magnetization 4.6692943 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.536394 electrons x Angstroem Tr[quadrupol] -14416.263942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008417 eV added-field ion interaction -42.938484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28847E+00 rms(broyden)= 0.28847E+00 rms(prec ) = 0.29953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 17.7339 2.1160 2.0314 2.0314 1.9683 1.9683 1.0775 1.0775 0.7268 0.7268 0.5798 0.5798 0.6351 0.6351 0.5550 0.0364 0.1189 0.3640 0.3253 0.3000 0.3000 0.2867 0.2473 0.2473 0.2024 0.2000 0.1943 0.1708 0.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.70540237 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403508.48635762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57060235 PAW double counting = 60988.85770221 -59365.47192565 entropy T*S EENTRO = 0.01294343 eigenvalues EBANDS = -2227.88188066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32186086 eV energy without entropy = -414.33480429 energy(sigma->0) = -414.32617534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10995 total energy-change (2. order) :-0.2382415E-01 (-0.4292146E-03) number of electron 674.0000010 magnetization 5.6870864 augmentation part 199.9905660 magnetization 4.7712891 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.532652 electrons x Angstroem Tr[quadrupol] -14416.180777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008300 eV added-field ion interaction -44.228183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28815E+00 rms(broyden)= 0.28815E+00 rms(prec ) = 0.29963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 17.8672 2.0252 2.0252 2.0720 2.0539 2.0539 1.0920 1.0920 0.7406 0.7406 0.5798 0.5798 0.5339 0.5339 0.6277 0.6277 0.5422 0.1189 0.3608 0.3143 0.3143 0.2973 0.2973 0.2486 0.2464 0.2026 0.1997 0.1942 0.1708 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.41582020 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403508.22804065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54559830 PAW double counting = 60989.40519861 -59366.02791733 entropy T*S EENTRO = 0.01282355 eigenvalues EBANDS = -2226.84082038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34568501 eV energy without entropy = -414.35850856 energy(sigma->0) = -414.34995953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.1176934E+00 (-0.5856787E-03) number of electron 674.0000010 magnetization 4.0593266 augmentation part 199.9923665 magnetization 3.1460563 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.536165 electrons x Angstroem Tr[quadrupol] -14415.789469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008410 eV added-field ion interaction -44.519831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25378E+00 rms(broyden)= 0.25378E+00 rms(prec ) = 0.25857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 20.2460 2.0132 2.0132 2.1410 2.1410 1.9285 1.3227 1.3227 0.9172 0.9172 0.7350 0.7350 0.5799 0.5799 0.6374 0.6374 0.5727 0.1189 0.3940 0.3297 0.3297 0.3220 0.2950 0.2950 0.2492 0.2457 0.2026 0.1997 0.1941 0.1709 0.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.12406267 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403498.40982720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36349049 PAW double counting = 61007.65365757 -59384.53901150 entropy T*S EENTRO = 0.01230151 eigenvalues EBANDS = -2236.03970464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46337839 eV energy without entropy = -414.47567990 energy(sigma->0) = -414.46747890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13531 total energy-change (2. order) :-0.3325326E+00 (-0.3887593E-02) number of electron 674.0000010 magnetization 3.5165064 augmentation part 200.0246044 magnetization 2.9071216 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.544803 electrons x Angstroem Tr[quadrupol] -14415.543022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008683 eV added-field ion interaction -43.611624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19629E+00 rms(broyden)= 0.19629E+00 rms(prec ) = 0.20619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 20.6955 2.2414 2.2414 1.9332 1.9332 1.5990 1.5380 1.5380 0.9429 0.9429 0.7377 0.7377 0.5799 0.5799 0.6145 0.6145 0.5405 0.1189 0.3673 0.3673 0.3541 0.3177 0.3177 0.2887 0.2887 0.2491 0.2460 0.2026 0.1997 0.1941 0.1709 0.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.03199667 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403475.88343178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83752414 PAW double counting = 61022.17526175 -59399.58968337 entropy T*S EENTRO = 0.00393866 eigenvalues EBANDS = -2258.74316973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79591095 eV energy without entropy = -414.79984960 energy(sigma->0) = -414.79722383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.7562117E-01 (-0.1273795E-02) number of electron 674.0000010 magnetization 3.1945058 augmentation part 200.0492360 magnetization 2.7372014 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.528847 electrons x Angstroem Tr[quadrupol] -14415.252763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008182 eV added-field ion interaction -40.756430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16457E+00 rms(broyden)= 0.16457E+00 rms(prec ) = 0.17432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 20.9908 2.4042 2.4042 1.8171 1.8171 1.6994 1.6994 1.3534 0.9778 0.9778 0.7190 0.7190 0.5799 0.5799 0.6222 0.6222 0.4936 0.4936 0.4901 0.1189 0.3546 0.3204 0.3204 0.2941 0.2941 0.2493 0.2460 0.2146 0.2027 0.1997 0.1941 0.1709 0.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.88769143 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403459.58567266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61603894 PAW double counting = 61038.45126750 -59416.24280123 entropy T*S EENTRO = 0.00217122 eigenvalues EBANDS = -2277.37188002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87153212 eV energy without entropy = -414.87370333 energy(sigma->0) = -414.87225586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10818 total energy-change (2. order) :-0.8763065E-01 (-0.6975502E-03) number of electron 674.0000010 magnetization 2.7342534 augmentation part 200.0711909 magnetization 2.3538658 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.506088 electrons x Angstroem Tr[quadrupol] -14414.925981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007493 eV added-field ion interaction -37.492562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13610E+00 rms(broyden)= 0.13610E+00 rms(prec ) = 0.14455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 21.5892 2.6063 2.6063 1.7369 1.7369 1.7837 1.7837 1.2403 1.0456 1.0456 0.6618 0.6618 0.5803 0.5803 0.6490 0.6490 0.6455 0.6455 0.5151 0.1189 0.3647 0.3219 0.3219 0.3101 0.2924 0.2924 0.2488 0.2460 0.2026 0.1997 0.1941 0.1709 0.1775 0.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.15224855 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403444.98100810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40731226 PAW double counting = 61052.46693452 -59430.53857561 entropy T*S EENTRO = 0.00051009 eigenvalues EBANDS = -2294.83823718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95916277 eV energy without entropy = -414.95967285 energy(sigma->0) = -414.95933279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10937 total energy-change (2. order) :-0.1410855E+00 (-0.7064445E-03) number of electron 674.0000010 magnetization 2.0436063 augmentation part 200.0947610 magnetization 1.7536597 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.477963 electrons x Angstroem Tr[quadrupol] -14414.553490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006683 eV added-field ion interaction -33.982871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10817E+00 rms(broyden)= 0.10817E+00 rms(prec ) = 0.11581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 22.4444 2.6896 2.6896 1.7188 1.7188 1.7569 1.7569 1.4785 1.1022 1.1022 0.7467 0.7467 0.5802 0.5802 0.6783 0.6783 0.6214 0.6214 0.5800 0.3999 0.1189 0.3612 0.3241 0.3241 0.2974 0.2974 0.2601 0.2476 0.2470 0.2026 0.1997 0.1941 0.1709 0.1573 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.66274942 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403428.51012171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14832360 PAW double counting = 61058.13525931 -59436.38304520 entropy T*S EENTRO = -0.00053004 eigenvalues EBANDS = -2314.52453632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10024824 eV energy without entropy = -415.09971820 energy(sigma->0) = -415.10007156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10978 total energy-change (2. order) :-0.1651434E+00 (-0.5789596E-03) number of electron 674.0000010 magnetization 1.4203254 augmentation part 200.1133795 magnetization 1.2554381 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.448197 electrons x Angstroem Tr[quadrupol] -14414.204859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005877 eV added-field ion interaction -30.529283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86843E-01 rms(broyden)= 0.86842E-01 rms(prec ) = 0.91997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 22.8635 2.8337 2.8337 1.7267 1.7267 1.9567 1.5614 1.5614 1.1998 1.1998 0.7916 0.7916 0.5801 0.5801 0.6969 0.6969 0.6503 0.6009 0.6009 0.5032 0.3980 0.1189 0.3306 0.3306 0.3218 0.2943 0.2943 0.2460 0.2486 0.2529 0.2026 0.1997 0.1941 0.1709 0.1575 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.11714387 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403411.94548800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89481536 PAW double counting = 61048.14973131 -59426.36717623 entropy T*S EENTRO = -0.00097104 eigenvalues EBANDS = -2334.48509964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26539166 eV energy without entropy = -415.26442062 energy(sigma->0) = -415.26506798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11490 total energy-change (2. order) :-0.1313476E+00 (-0.6942625E-03) number of electron 674.0000010 magnetization 0.5761771 augmentation part 200.1324269 magnetization 0.5176605 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.407947 electrons x Angstroem Tr[quadrupol] -14413.643930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004869 eV added-field ion interaction -26.570471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66924E-01 rms(broyden)= 0.66923E-01 rms(prec ) = 0.73652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 23.2440 3.1244 3.1244 2.1293 1.7644 1.7644 1.4885 1.4885 1.2969 1.2969 0.7934 0.7934 0.8043 0.8043 0.5801 0.5801 0.6834 0.6002 0.6002 0.5662 0.4351 0.1189 0.3483 0.3257 0.3257 0.3137 0.2936 0.2936 0.2504 0.2460 0.2460 0.2026 0.1997 0.1941 0.1709 0.1575 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.07696427 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403391.90451453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67715535 PAW double counting = 61045.97979889 -59424.21844903 entropy T*S EENTRO = -0.00144774 eigenvalues EBANDS = -2358.37789916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39673925 eV energy without entropy = -415.39529151 energy(sigma->0) = -415.39625667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12814 total energy-change (2. order) :-0.9001606E-01 (-0.1732216E-02) number of electron 674.0000010 magnetization 0.2262129 augmentation part 200.1658473 magnetization 0.2923842 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.331549 electrons x Angstroem Tr[quadrupol] -14412.415779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003216 eV added-field ion interaction -19.616068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48915E-01 rms(broyden)= 0.48911E-01 rms(prec ) = 0.51828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 23.5195 3.2829 3.2829 1.7772 1.7772 1.9552 1.9552 1.4056 1.4056 1.1049 1.1049 0.7774 0.7774 0.7697 0.7697 0.5801 0.5801 0.6840 0.6117 0.6117 0.5168 0.1189 0.3891 0.3437 0.3267 0.3267 0.2944 0.2944 0.2956 0.2495 0.2455 0.2455 0.2026 0.1997 0.1941 0.1709 0.1575 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.03301952 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403354.14719232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43719304 PAW double counting = 61055.62736527 -59434.00838596 entropy T*S EENTRO = -0.00184065 eigenvalues EBANDS = -2402.79856691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48675530 eV energy without entropy = -415.48491465 energy(sigma->0) = -415.48614175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11913 total energy-change (2. order) :-0.1027566E+00 (-0.9914484E-03) number of electron 674.0000010 magnetization 0.1112370 augmentation part 200.1838176 magnetization 0.2130806 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.282569 electrons x Angstroem Tr[quadrupol] -14411.429842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002336 eV added-field ion interaction -15.875068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55909E-01 rms(broyden)= 0.55908E-01 rms(prec ) = 0.60587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 23.5927 4.0809 2.6426 2.3619 2.3619 1.7752 1.7752 1.4302 1.4302 1.1810 1.1810 0.7777 0.7777 0.7755 0.7755 0.5801 0.5801 0.6866 0.6036 0.6036 0.5231 0.4355 0.1189 0.3790 0.3316 0.3316 0.3257 0.2961 0.2961 0.2791 0.2496 0.2452 0.2452 0.2026 0.1997 0.1941 0.1709 0.1575 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.77489928 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403328.03806098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25015997 PAW double counting = 61065.26316833 -59443.72826929 entropy T*S EENTRO = -0.00174859 eigenvalues EBANDS = -2432.48131331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58951189 eV energy without entropy = -415.58776330 energy(sigma->0) = -415.58892903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11728 total energy-change (2. order) :-0.1073013E+00 (-0.9862738E-03) number of electron 674.0000010 magnetization 0.1821424 augmentation part 200.1906156 magnetization 0.2723231 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.247653 electrons x Angstroem Tr[quadrupol] -14410.542793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001794 eV added-field ion interaction -13.174535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50397E-01 rms(broyden)= 0.50396E-01 rms(prec ) = 0.56629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 23.4768 5.7896 2.5522 2.5522 2.3068 1.7717 1.7717 1.4355 1.4355 1.2802 1.2802 0.7824 0.7824 0.8389 0.8389 0.5801 0.5801 0.6570 0.6570 0.5981 0.5981 0.5557 0.1189 0.4011 0.3507 0.3267 0.3267 0.3134 0.2950 0.2950 0.2667 0.2494 0.2451 0.2451 0.2026 0.1997 0.1941 0.1709 0.1575 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.47597472 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403307.28085821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09599990 PAW double counting = 61072.48174199 -59450.96014440 entropy T*S EENTRO = -0.00172653 eigenvalues EBANDS = -2455.87945341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69681324 eV energy without entropy = -415.69508671 energy(sigma->0) = -415.69623773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12054 total energy-change (2. order) :-0.1030660E+00 (-0.1063367E-02) number of electron 674.0000010 magnetization 0.1764651 augmentation part 200.1879321 magnetization 0.2153997 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.216135 electrons x Angstroem Tr[quadrupol] -14409.666229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001367 eV added-field ion interaction -10.208165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42606E-01 rms(broyden)= 0.42605E-01 rms(prec ) = 0.45313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 23.3869 6.9161 2.7265 2.7265 1.7717 1.7717 1.9571 1.5246 1.5246 1.3073 1.3073 0.9083 0.9083 0.7821 0.7821 0.5801 0.5801 0.6816 0.6816 0.6046 0.6046 0.5572 0.4296 0.3986 0.1189 0.3346 0.3346 0.3184 0.3063 0.2954 0.2954 0.2607 0.2487 0.2459 0.2447 0.2026 0.1997 0.1941 0.1709 0.1575 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.44277157 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403288.48483247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96743695 PAW double counting = 61075.79826576 -59454.22308929 entropy T*S EENTRO = -0.00200029 eigenvalues EBANDS = -2477.67008418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79987925 eV energy without entropy = -415.79787896 energy(sigma->0) = -415.79921248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) :-0.6595553E-01 (-0.4343709E-03) number of electron 674.0000010 magnetization 0.1189582 augmentation part 200.1814549 magnetization 0.1325973 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.204250 electrons x Angstroem Tr[quadrupol] -14409.241543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001220 eV added-field ion interaction -8.428009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34344E-01 rms(broyden)= 0.34344E-01 rms(prec ) = 0.36554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 23.3828 8.2541 2.9253 2.9253 1.7724 1.7724 1.9215 1.9215 1.3316 1.3316 1.2295 1.0007 1.0007 0.7807 0.7807 0.5801 0.5801 0.6989 0.6989 0.6226 0.6226 0.6036 0.5387 0.4086 0.1189 0.3405 0.3405 0.3249 0.3249 0.2944 0.2944 0.2909 0.2536 0.2497 0.2449 0.2449 0.2026 0.1997 0.1941 0.1709 0.1575 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22307380 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403280.17955323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90382290 PAW double counting = 61073.29508696 -59451.63959014 entropy T*S EENTRO = -0.00211956 eigenvalues EBANDS = -2487.83820821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86583478 eV energy without entropy = -415.86371522 energy(sigma->0) = -415.86512826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.5658131E-01 (-0.2790507E-03) number of electron 674.0000010 magnetization 0.0721656 augmentation part 200.1749532 magnetization 0.0785999 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.206361 electrons x Angstroem Tr[quadrupol] -14409.097039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001246 eV added-field ion interaction -7.283714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25853E-01 rms(broyden)= 0.25853E-01 rms(prec ) = 0.28013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4975 23.3899 9.4756 3.0170 3.0170 2.0428 2.0428 1.7725 1.7725 1.3360 1.3360 1.2012 1.0602 1.0602 0.7796 0.7796 0.7301 0.7301 0.5801 0.5801 0.6106 0.6106 0.6221 0.5849 0.4775 0.1189 0.3950 0.3515 0.3270 0.3270 0.3144 0.2956 0.2956 0.2773 0.2510 0.2465 0.2465 0.2436 0.2026 0.1997 0.1941 0.1709 0.1575 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.36734404 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403277.97681757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86458252 PAW double counting = 61068.15604025 -59446.42064073 entropy T*S EENTRO = -0.00205064 eigenvalues EBANDS = -2491.28252665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92241609 eV energy without entropy = -415.92036545 energy(sigma->0) = -415.92173254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11215 total energy-change (2. order) :-0.4458041E-01 (-0.1727731E-03) number of electron 674.0000010 magnetization -0.0361751 augmentation part 200.1683179 magnetization -0.0310073 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.220248 electrons x Angstroem Tr[quadrupol] -14408.661986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001419 eV added-field ion interaction -15.002388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17780E-01 rms(broyden)= 0.17779E-01 rms(prec ) = 0.20262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 23.4131 10.4454 2.9939 2.9939 2.2123 2.2123 1.7726 1.7726 1.3809 1.3103 1.3103 1.1609 1.1609 0.7795 0.7795 0.7844 0.7844 0.5801 0.5801 0.6782 0.6782 0.6097 0.6097 0.5307 0.4148 0.1189 0.3731 0.3322 0.3322 0.3210 0.3159 0.2953 0.2953 0.2723 0.2499 0.2459 0.2459 0.2432 0.2026 0.1997 0.1941 0.1709 0.1575 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.64849622 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403278.62004206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.84201056 PAW double counting = 61064.28121740 -59442.49024095 entropy T*S EENTRO = -0.00196907 eigenvalues EBANDS = -2482.99812130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96699651 eV energy without entropy = -415.96502744 energy(sigma->0) = -415.96634015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) :-0.4059823E-01 (-0.9737878E-04) number of electron 674.0000010 magnetization -0.0178126 augmentation part 200.1622222 magnetization 0.0055893 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.237183 electrons x Angstroem Tr[quadrupol] -14408.490997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001646 eV added-field ion interaction -20.401909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11176E-01 rms(broyden)= 0.11175E-01 rms(prec ) = 0.12280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 23.6481 10.1165 2.8366 2.1929 2.1929 2.1089 1.7045 1.7045 1.3250 1.3250 1.1710 0.7064 0.7064 0.7956 0.7956 0.7665 0.7665 0.5460 0.5460 0.5141 0.5141 0.3828 0.3828 0.3656 0.1722 0.1722 0.1682 0.1709 0.3097 0.3097 0.3112 0.1931 0.1998 0.2024 0.2832 0.2757 0.2412 0.2501 0.2450 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.24874844 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403282.02357608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82648633 PAW double counting = 61063.62462333 -59441.82074180 entropy T*S EENTRO = -0.00186956 eigenvalues EBANDS = -2474.23291811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00759474 eV energy without entropy = -416.00572517 energy(sigma->0) = -416.00697155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.1255812E-01 (-0.5045273E-04) number of electron 674.0000010 magnetization 0.0081772 augmentation part 200.1577426 magnetization 0.0269736 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.258175 electrons x Angstroem Tr[quadrupol] -14408.438069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001950 eV added-field ion interaction -26.059035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84295E-02 rms(broyden)= 0.84285E-02 rms(prec ) = 0.10141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 23.4448 11.1228 2.8186 2.5009 2.1592 2.1592 1.7074 1.7074 1.5199 1.3265 1.3265 0.7049 0.7049 0.8704 0.7967 0.7967 0.6795 0.6795 0.5630 0.5247 0.5247 0.3837 0.3837 0.3865 0.3482 0.1751 0.1751 0.1682 0.1709 0.3090 0.3090 0.3125 0.1927 0.1998 0.2023 0.2771 0.2771 0.2409 0.2503 0.2442 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.59131887 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403287.52847344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.83659578 PAW double counting = 61062.27194973 -59440.46152936 entropy T*S EENTRO = -0.00181965 eigenvalues EBANDS = -2463.09984749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02015286 eV energy without entropy = -416.01833321 energy(sigma->0) = -416.01954631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.3389546E-01 (-0.3018623E-04) number of electron 674.0000010 magnetization 0.0040177 augmentation part 200.1555240 magnetization 0.0116433 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.267698 electrons x Angstroem Tr[quadrupol] -14408.385865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002096 eV added-field ion interaction -28.617640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50856E-02 rms(broyden)= 0.50849E-02 rms(prec ) = 0.60032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 23.4549 11.6183 2.8340 2.7066 2.1754 2.1754 1.7079 1.7079 1.5429 1.3241 1.3241 0.9878 0.6968 0.6968 0.7924 0.7924 0.7118 0.7118 0.5773 0.5402 0.5402 0.4675 0.3838 0.3838 0.3719 0.1719 0.1719 0.1683 0.1709 0.3085 0.3085 0.3169 0.3169 0.1931 0.1998 0.2022 0.2781 0.2781 0.2415 0.2503 0.2444 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.03256720 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403289.83658612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81430689 PAW double counting = 61063.91169160 -59442.11635783 entropy T*S EENTRO = -0.00189343 eigenvalues EBANDS = -2458.22942934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05404832 eV energy without entropy = -416.05215489 energy(sigma->0) = -416.05341718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8997 total energy-change (2. order) :-0.8633604E-02 (-0.8360181E-05) number of electron 674.0000010 magnetization -0.0226454 augmentation part 200.1554084 magnetization -0.0159094 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.272883 electrons x Angstroem Tr[quadrupol] -14408.363824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002178 eV added-field ion interaction -29.986181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45053E-02 rms(broyden)= 0.45049E-02 rms(prec ) = 0.57473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 23.5178 11.7228 2.9025 2.7794 2.1579 2.1579 1.7080 1.7080 1.4341 1.3309 1.3309 1.1517 0.6926 0.6926 0.7832 0.7832 0.7571 0.7571 0.6470 0.5520 0.5062 0.4889 0.4086 0.3855 0.3855 0.3626 0.1721 0.1721 0.1683 0.1709 0.3065 0.3065 0.3145 0.1932 0.1998 0.2024 0.2819 0.2819 0.2762 0.2417 0.2499 0.2445 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.66394457 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403290.89938780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80922755 PAW double counting = 61063.41184538 -59441.61876782 entropy T*S EENTRO = -0.00188764 eigenvalues EBANDS = -2455.79930888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06268192 eV energy without entropy = -416.06079429 energy(sigma->0) = -416.06205271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7963 total energy-change (2. order) :-0.4483923E-02 (-0.3588585E-05) number of electron 674.0000010 magnetization -0.0296660 augmentation part 200.1558527 magnetization -0.0189743 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.277558 electrons x Angstroem Tr[quadrupol] -14408.392332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002254 eV added-field ion interaction -30.499869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44199E-02 rms(broyden)= 0.44197E-02 rms(prec ) = 0.57426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 23.5043 11.9462 3.3473 2.8282 2.1675 2.1675 1.7094 1.7094 1.5034 1.5034 1.3544 1.3544 0.7011 0.7011 0.7924 0.7924 0.8059 0.8059 0.6498 0.6498 0.5629 0.5097 0.5097 0.3789 0.3789 0.3837 0.3470 0.1722 0.1722 0.1683 0.1709 0.3105 0.3105 0.3117 0.1931 0.1997 0.2027 0.2817 0.2780 0.2417 0.2513 0.2513 0.2443 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.15018039 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403291.94480615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80672821 PAW double counting = 61062.31320535 -59440.51931072 entropy T*S EENTRO = -0.00189738 eigenvalues EBANDS = -2454.24291825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06716585 eV energy without entropy = -416.06526847 energy(sigma->0) = -416.06653339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8076 total energy-change (2. order) :-0.3849376E-02 (-0.4204182E-05) number of electron 674.0000010 magnetization 0.0267410 augmentation part 200.1560521 magnetization 0.0371676 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.285012 electrons x Angstroem Tr[quadrupol] -14408.448328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002376 eV added-field ion interaction -31.318950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36540E-02 rms(broyden)= 0.36538E-02 rms(prec ) = 0.44895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 14.5697 11.5680 3.4569 2.7537 1.9357 1.9357 1.5954 1.5954 1.5595 1.1794 0.9485 0.9485 0.6902 0.6902 0.8230 0.8230 0.7340 0.5642 0.5258 0.4480 0.3853 0.3853 0.3823 0.1771 0.1771 0.1681 0.1707 0.3326 0.3326 0.1921 0.2024 0.3130 0.3130 0.2913 0.2781 0.2435 0.2435 0.2427 0.2499 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.33097746 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403293.90164887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80702820 PAW double counting = 61061.31160939 -59439.51766757 entropy T*S EENTRO = -0.00189822 eigenvalues EBANDS = -2451.47106831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07101522 eV energy without entropy = -416.06911700 energy(sigma->0) = -416.07038248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7158 total energy-change (2. order) : 0.1158310E-03 (-0.2631605E-05) number of electron 674.0000010 magnetization 0.0009557 augmentation part 200.1554706 magnetization 0.0001077 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.287754 electrons x Angstroem Tr[quadrupol] -14408.477333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002422 eV added-field ion interaction -31.620288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23426E-02 rms(broyden)= 0.23423E-02 rms(prec ) = 0.30409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 14.7302 11.7814 4.0930 2.7396 2.0074 2.0074 1.5383 1.5383 1.5753 1.4831 0.9232 0.9232 0.6838 0.6838 0.8705 0.8705 0.7342 0.7342 0.5614 0.5402 0.3729 0.3729 0.3880 0.3643 0.3643 0.1746 0.1746 0.1707 0.1681 0.1928 0.2023 0.3158 0.3054 0.3054 0.2866 0.2791 0.2429 0.2429 0.2432 0.2488 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.02959348 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403294.97990744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81139552 PAW double counting = 61061.75112164 -59439.95770970 entropy T*S EENTRO = -0.00189420 eigenvalues EBANDS = -2450.09515138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07089939 eV energy without entropy = -416.06900519 energy(sigma->0) = -416.07026799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7117 total energy-change (2. order) :-0.2227938E-02 (-0.2044867E-05) number of electron 674.0000010 magnetization -0.0132364 augmentation part 200.1554658 magnetization -0.0106781 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.291968 electrons x Angstroem Tr[quadrupol] -14408.553508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002494 eV added-field ion interaction -31.212228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13019E-02 rms(broyden)= 0.13014E-02 rms(prec ) = 0.15802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 14.7177 11.9765 4.3133 2.7425 1.9882 1.9882 1.5509 1.5509 1.7238 1.5477 0.9260 0.9260 0.9293 0.9293 0.6856 0.6856 0.7501 0.6842 0.6255 0.5401 0.4957 0.3717 0.3717 0.3766 0.3680 0.3680 0.1759 0.1759 0.1707 0.1681 0.1927 0.2023 0.3149 0.3077 0.2942 0.2866 0.2801 0.2433 0.2433 0.2430 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.43758170 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403296.03546307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81103907 PAW double counting = 61061.09856978 -59439.30342095 entropy T*S EENTRO = -0.00189218 eigenvalues EBANDS = -2449.45119438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07312733 eV energy without entropy = -416.07123515 energy(sigma->0) = -416.07249660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6542 total energy-change (2. order) :-0.7506655E-03 (-0.7364165E-06) number of electron 674.0000010 magnetization -0.0163545 augmentation part 200.1556366 magnetization -0.0114276 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.293510 electrons x Angstroem Tr[quadrupol] -14408.610260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002520 eV added-field ion interaction -30.501379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11997E-02 rms(broyden)= 0.11992E-02 rms(prec ) = 0.13456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 14.7192 12.1970 4.4254 2.7524 1.9928 1.9928 1.5518 1.5518 1.8199 1.5387 1.2993 0.6866 0.6866 0.7944 0.7944 0.8530 0.8335 0.8335 0.7134 0.5433 0.5184 0.3964 0.3964 0.3915 0.3915 0.1727 0.1727 0.1681 0.1707 0.3380 0.3380 0.1928 0.2023 0.3158 0.3067 0.2937 0.2844 0.2737 0.2402 0.2432 0.2432 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.14840409 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403296.41682445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81078677 PAW double counting = 61060.85456444 -59439.05897144 entropy T*S EENTRO = -0.00188743 eigenvalues EBANDS = -2449.78160267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07387799 eV energy without entropy = -416.07199056 energy(sigma->0) = -416.07324885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5722 total energy-change (2. order) :-0.4863639E-03 (-0.5237723E-06) number of electron 674.0000010 magnetization -0.0137785 augmentation part 200.1557270 magnetization -0.0083990 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.295206 electrons x Angstroem Tr[quadrupol] -14408.670477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002549 eV added-field ion interaction -29.796832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10200E-02 rms(broyden)= 0.10194E-02 rms(prec ) = 0.10678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 14.8596 12.1187 4.6966 2.7444 2.0282 2.0282 2.0274 1.5494 1.5494 1.7381 1.5484 0.6859 0.6859 0.8485 0.8485 0.8523 0.8523 0.8427 0.7218 0.6006 0.5375 0.5321 0.3675 0.3675 0.3896 0.3764 0.3764 0.1724 0.1724 0.1681 0.1708 0.1928 0.2025 0.3203 0.3077 0.3077 0.2916 0.2767 0.2767 0.2413 0.2426 0.2426 0.2481 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.85292217 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403296.90345783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81118487 PAW double counting = 61060.80051272 -59439.00561001 entropy T*S EENTRO = -0.00188632 eigenvalues EBANDS = -2449.99968266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07436436 eV energy without entropy = -416.07247804 energy(sigma->0) = -416.07373559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6473 total energy-change (2. order) :-0.2502897E-03 (-0.5146119E-06) number of electron 674.0000010 magnetization -0.0113987 augmentation part 200.1557840 magnetization -0.0069619 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.293557 electrons x Angstroem Tr[quadrupol] -14409.531508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002521 eV added-field ion interaction -12.988973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25628E-02 rms(broyden)= 0.25625E-02 rms(prec ) = 0.37135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 11.4639 9.3999 4.4785 2.4572 1.5673 1.5673 2.0621 1.7938 1.7938 1.3744 1.0098 1.0098 0.7958 0.7958 0.7025 0.7025 0.6578 0.0535 0.6087 0.4925 0.4925 0.5131 0.4004 0.1563 0.1708 0.1680 0.3797 0.1941 0.3409 0.3409 0.3190 0.3079 0.3079 0.2799 0.2799 0.2708 0.2415 0.2468 0.2432 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.66080978 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403297.29574441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81176755 PAW double counting = 61060.82730136 -59439.03260613 entropy T*S EENTRO = -0.00188212 eigenvalues EBANDS = -2466.41591339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07461465 eV energy without entropy = -416.07273253 energy(sigma->0) = -416.07398728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3827 total energy-change (2. order) : 0.9771320E-05 (-0.7237159E-07) number of electron 674.0000010 magnetization -0.0113987 augmentation part 200.1557840 magnetization -0.0069619 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.293102 electrons x Angstroem Tr[quadrupol] -14409.933887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002513 eV added-field ion interaction -5.098268 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.55152202 Ewald energy TEWEN = 353329.42101939 -Hartree energ DENC = -403297.34743375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81193098 PAW double counting = 61060.82868961 -59439.03365370 entropy T*S EENTRO = -0.00188490 eigenvalues EBANDS = -2474.25542784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07460488 eV energy without entropy = -416.07271998 energy(sigma->0) = -416.07397658 -------------------------------------------------------------------------------------------------------- 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 -73.7756 2 -73.7654 3 -73.7695 4 -73.7763 5 -73.7757 6 -73.7773 7 -73.7740 8 -73.7795 9 -73.7827 10 -73.7647 11 -73.7750 12 -73.7630 13 -73.7788 14 -73.7722 15 -73.7799 16 -73.7705 17 -74.2878 18 -74.2999 19 -74.2853 20 -74.2884 21 -74.2851 22 -74.2979 23 -74.2863 24 -74.3063 25 -74.2921 26 -74.2870 27 -74.2921 28 -74.2868 29 -74.2981 30 -74.2939 31 -74.2936 32 -74.3004 33 -74.3130 34 -74.2873 35 -74.3138 36 -74.2937 37 -74.2832 38 -74.2775 39 -74.2875 40 -74.2892 41 -74.2904 42 -74.2877 43 -74.2931 44 -74.2888 45 -74.2774 46 -74.2883 47 -74.3125 48 -74.2792 49 -73.7960 50 -73.7526 51 -73.8031 52 -73.7679 53 -73.8253 54 -73.7476 55 -73.7873 56 -73.7760 57 -73.7709 58 -73.7709 59 -73.7700 60 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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) -37.70874 E6 (eV) : -19.9394 E8 (eV) : -17.7693 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388914.94861388204.24274************ -474.24962 -155.04258 50.70101 Hartree399207.10995398650.20543************ -306.53573 -145.60853 59.90479 E(xc) -2989.95457 -2990.42021 -3008.87068 -0.72279 -0.11699 -0.01649 Local ************************806169.02720 759.29927 295.01490 -117.86633 n-local 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-.114E+02 -.197E-03 0.668E-03 -.255E-01 ----------------------------------------------------------------------------------------------- -.602E+02 -.224E+02 -.133E+02 -.199E-12 0.441E-12 -.205E-11 0.602E+02 0.224E+02 0.712E+01 -.462E-03 0.481E-02 0.613E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00190 6.36634 0.01985 0.002858 -0.002875 -0.005481 9.61863 8.76671 0.01554 0.001407 -0.002150 0.005717 8.23260 6.36702 0.01953 -0.001009 -0.002387 -0.016748 6.84455 8.76730 0.02594 0.000309 -0.001753 -0.008071 12.38693 3.96477 0.02101 0.005625 -0.001764 -0.004859 11.00389 1.56246 0.03027 0.001225 -0.001510 0.000686 9.61809 3.96461 0.02260 -0.000518 -0.002699 -0.013095 2.68907 1.56529 0.02150 -0.001508 0.002047 0.002132 15.15980 8.76656 0.03044 0.004053 -0.002466 -0.002264 13.77180 6.36768 0.01650 0.003598 -0.001871 -0.003186 12.38720 8.76597 0.02225 0.003146 -0.001720 0.004058 5.45877 6.36677 0.01607 0.002397 -0.003067 -0.008088 8.23093 1.56228 0.02645 0.001778 0.001012 -0.003222 6.84684 3.96355 0.02010 -0.001256 0.000470 -0.007865 5.45995 1.56330 0.02605 0.001648 -0.001490 -0.004921 4.07331 3.96392 0.01711 0.001731 0.001503 -0.011960 12.38784 7.16148 2.31767 0.003278 -0.003033 -0.005708 11.00404 4.75799 2.31731 0.003232 -0.002280 -0.019242 9.61886 7.16445 2.31391 0.001513 -0.004164 -0.009644 13.77391 4.76051 2.30786 0.003483 -0.001029 -0.001920 11.00384 9.56083 2.32317 0.002350 0.001852 -0.002883 4.07832 2.36212 2.32090 -0.003408 0.002027 -0.015298 8.23532 9.56600 2.31456 -0.004794 0.000891 -0.010251 12.39376 2.35810 2.32211 -0.002825 0.009421 0.004153 8.23268 4.76032 2.31106 -0.004502 -0.001300 -0.010332 6.84377 7.16165 2.31237 0.002188 -0.001916 -0.004771 5.45911 4.75898 2.30687 0.000731 0.003743 -0.011379 15.16008 7.15943 2.31603 0.001585 -0.000107 -0.005136 9.61937 2.35573 2.32101 -0.003931 0.007472 -0.002358 13.77323 9.56086 2.32624 0.004695 -0.000694 -0.004084 6.84592 2.35920 2.32192 0.004299 0.003978 -0.008811 16.54735 9.55588 2.33367 0.000972 0.001678 -0.006049 5.46174 3.15345 4.57482 0.004450 0.001947 -0.007617 4.06923 5.55324 4.55327 0.000626 0.005402 0.004243 2.68516 3.15299 4.57506 0.001310 0.003596 0.003450 12.38442 5.55120 4.56908 0.003569 0.001776 -0.009773 6.84603 0.75634 4.58684 0.004757 0.004713 -0.004147 11.00240 7.95751 4.58093 0.002204 0.004032 -0.012370 4.07353 0.75930 4.58246 -0.000729 -0.003303 -0.007401 13.77416 7.96241 4.57648 0.000076 -0.000252 -0.002919 9.62312 5.55377 4.56424 -0.001834 -0.004497 -0.014159 8.24125 3.15130 4.56963 -0.017295 0.005970 -0.005460 6.84678 5.55664 4.55350 -0.006032 -0.009093 -0.011644 11.00690 3.14562 4.57801 -0.004869 0.011449 -0.006034 8.23117 7.97312 4.56072 0.002003 0.008649 -0.022039 1.30115 0.75580 4.58659 -0.000441 0.001033 -0.012056 5.45959 7.95318 4.58789 0.002548 -0.000662 -0.012438 9.61920 0.75270 4.59020 -0.005388 0.005976 -0.005426 6.84743 3.93991 6.83985 -0.030271 0.002267 -0.053771 5.45519 1.54356 6.88625 0.010468 0.011218 -0.018515 4.05188 3.94325 6.84479 0.022106 -0.008208 -0.026654 8.23164 1.54806 6.88815 -0.000044 0.002099 -0.028067 5.45638 6.35218 6.84337 -0.006602 0.010707 -0.033980 15.15449 8.75458 6.89196 0.000597 0.002063 -0.013370 13.75514 6.36017 6.84212 -0.003016 0.002472 -0.005052 12.38515 8.75532 6.88689 0.000467 0.011121 -0.014408 2.68020 1.54609 6.88624 0.006013 0.003714 -0.019624 12.37966 3.95029 6.87810 -0.005102 0.004703 -0.017556 10.99988 1.54867 6.89298 -0.004753 0.007878 -0.025493 9.62670 3.94742 6.86878 0.038351 -0.006534 -0.124534 9.61751 8.75899 6.88118 -0.006519 -0.009556 -0.021230 8.24638 6.37587 6.81731 0.012831 0.072111 -0.154454 6.84696 8.75853 6.88531 0.000258 -0.009348 -0.021419 11.00310 6.35567 6.87857 -0.016483 -0.010616 -0.030911 8.24107 3.86808 9.48131 -0.982610 2.696078 -0.386612 8.16258 5.42964 8.71403 0.347019 0.191487 -0.224230 5.55050 4.86059 9.56416 -0.112483 0.116499 -0.009036 4.71329 6.16963 9.54395 -0.118492 -0.100953 0.022674 7.75831 4.87445 9.42449 0.442363 -1.730903 -0.609767 4.69829 5.24007 9.23860 0.228987 0.143498 0.159316 8.64729 3.33777 10.84865 -1.927523 0.560805 2.526713 6.32394 4.61518 11.45076 1.570175 -1.207776 0.661261 7.77853 4.35779 11.64233 0.514958 -0.787381 -1.214608 ----------------------------------------------------------------------------------- total drift: -0.000356 0.000004 -0.004067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.7833485891 eV energy without entropy= -453.7814636906 energy(sigma->0) = -453.78272029 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.792 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.198 7.837 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.835 41 0.366 0.273 7.198 7.838 42 0.366 0.274 7.198 7.837 43 0.366 0.275 7.198 7.839 44 0.366 0.274 7.198 7.837 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.198 7.836 49 0.369 0.215 7.216 7.799 50 0.374 0.213 7.205 7.793 51 0.366 0.212 7.210 7.788 52 0.375 0.214 7.203 7.792 53 0.365 0.216 7.209 7.790 54 0.374 0.213 7.205 7.793 55 0.376 0.215 7.208 7.799 56 0.376 0.215 7.201 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.212 7.803 61 0.376 0.216 7.201 7.793 62 0.384 0.227 7.222 7.832 63 0.375 0.214 7.204 7.792 64 0.375 0.215 7.203 7.793 65 1.006 0.600 0.300 1.907 66 1.180 0.701 0.347 2.229 67 1.148 0.638 0.345 2.131 68 1.174 0.624 0.349 2.147 69 0.150 0.634 0.000 0.784 70 0.148 0.638 0.000 0.786 71 0.156 0.617 0.000 0.772 72 0.156 0.618 0.000 0.774 73 0.532 0.668 0.087 1.286 -------------------------------------------------- tot 29.34 21.35 462.29 512.98 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): 5448.875 User time (sec): 4308.342 System time (sec): 1140.533 Elapsed time (sec): 5454.114 Maximum memory used (kb): 215780. Average memory used (kb): N/A Minor page faults: 455399 Major page faults: 7 Voluntary context switches: 3701