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 04:51:03 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 0.495 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- 43 2.76 34 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 41 2.77 45 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 2.81 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 45 2.78 62 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 2.82 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 58 2.78 40 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 2.81 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 66 2.78 49 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 2.82 62 0.412 0.664 0.235- 66 2.11 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 0.543 0.402 0.326- 69 1.13 71 1.52 66 1.75 66 0.454 0.566 0.300- 69 1.01 65 1.75 62 2.11 49 2.73 60 2.78 67 0.248 0.506 0.329- 70 0.99 68 1.56 68 0.104 0.643 0.328- 70 0.98 67 1.56 69 0.445 0.508 0.325- 66 1.01 65 1.13 70 0.151 0.546 0.318- 68 0.98 67 0.99 71 0.607 0.348 0.373- 65 1.52 72 0.329 0.482 0.394- 73 0.474 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) 0.660805740 0.663056290 0.000683610 0.411040180 0.913053620 0.000533420 0.410990390 0.663127280 0.000674600 0.160797690 0.913115680 0.000892880 0.910792220 0.412931880 0.000723660 0.911148830 0.162730970 0.001041710 0.661062220 0.412915450 0.000779400 0.161035730 0.163024430 0.000740230 0.910842200 0.913038340 0.001046360 0.910570820 0.663194690 0.000568090 0.660794490 0.912976070 0.000764530 0.160811060 0.663101500 0.000553490 0.661046720 0.162710620 0.000910330 0.411161720 0.412803520 0.000691780 0.411059180 0.162818390 0.000897840 0.160977170 0.412841610 0.000591660 0.744406130 0.745869700 0.079775830 0.744756380 0.495545870 0.079764640 0.494501460 0.746178760 0.079646800 0.994454410 0.495807420 0.079437560 0.494629530 0.995760900 0.079963900 0.244847780 0.246017440 0.079891790 0.244650070 0.996301950 0.079668220 0.995079930 0.245595500 0.079927900 0.494670390 0.495784890 0.079548100 0.244340680 0.745887680 0.079591150 0.244574140 0.495644220 0.079403310 0.994557050 0.745657180 0.079717620 0.744962240 0.245348280 0.079890080 0.744413820 0.995765100 0.080070350 0.494623250 0.245712710 0.079922930 0.994889730 0.995250630 0.080324690 0.328419920 0.328437170 0.157474580 0.077844110 0.578370710 0.156725890 0.078000690 0.328384070 0.157477180 0.827954370 0.578158570 0.157272310 0.578100850 0.078770670 0.157882830 0.577991620 0.828774980 0.157680500 0.327878760 0.079086040 0.157733310 0.827739840 0.829290720 0.157524750 0.578765010 0.578428120 0.157103900 0.579239120 0.328202960 0.157286130 0.328193900 0.578735010 0.156730430 0.828991740 0.327607140 0.157576360 0.327216120 0.830413120 0.156981220 0.078001740 0.078722520 0.157875390 0.078268950 0.828337520 0.157914430 0.828427030 0.078394450 0.157997530 0.412442160 0.410342700 0.235422940 0.411657010 0.160753840 0.237032540 0.160097480 0.410703290 0.235608370 0.661856040 0.161224860 0.237092640 0.161354310 0.661601650 0.235547220 0.910988230 0.911793640 0.237225500 0.909464290 0.662415550 0.235510590 0.661167530 0.911865710 0.237052720 0.161231280 0.161030150 0.237032070 0.910898220 0.411425170 0.236751660 0.911512270 0.161291760 0.237263770 0.662750670 0.411135070 0.236423610 0.411342070 0.912260550 0.236857730 0.411782180 0.664062040 0.234657890 0.161468860 0.912212420 0.236998890 0.661473580 0.661951740 0.236770200 0.542827790 0.401710480 0.326138180 0.453580070 0.565657560 0.299717740 0.247955260 0.505935060 0.329219130 0.103709190 0.642804370 0.328498090 0.445273040 0.507834230 0.324814720 0.150680140 0.545520420 0.317966690 0.607313010 0.347660580 0.373120700 0.328865620 0.481817190 0.394063230 0.474146730 0.453627070 0.401119440 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) 0.66080574 0.66305629 0.00068361 0.41104018 0.91305362 0.00053342 0.41099039 0.66312728 0.00067460 0.16079769 0.91311568 0.00089288 0.91079222 0.41293188 0.00072366 0.91114883 0.16273097 0.00104171 0.66106222 0.41291545 0.00077940 0.16103573 0.16302443 0.00074023 0.91084220 0.91303834 0.00104636 0.91057082 0.66319469 0.00056809 0.66079449 0.91297607 0.00076453 0.16081106 0.66310150 0.00055349 0.66104672 0.16271062 0.00091033 0.41116172 0.41280352 0.00069178 0.41105918 0.16281839 0.00089784 0.16097717 0.41284161 0.00059166 0.74440613 0.74586970 0.07977583 0.74475638 0.49554587 0.07976464 0.49450146 0.74617876 0.07964680 0.99445441 0.49580742 0.07943756 0.49462953 0.99576090 0.07996390 0.24484778 0.24601744 0.07989179 0.24465007 0.99630195 0.07966822 0.99507993 0.24559550 0.07992790 0.49467039 0.49578489 0.07954810 0.24434068 0.74588768 0.07959115 0.24457414 0.49564422 0.07940331 0.99455705 0.74565718 0.07971762 0.74496224 0.24534828 0.07989008 0.74441382 0.99576510 0.08007035 0.49462325 0.24571271 0.07992293 0.99488973 0.99525063 0.08032469 0.32841992 0.32843717 0.15747458 0.07784411 0.57837071 0.15672589 0.07800069 0.32838407 0.15747718 0.82795437 0.57815857 0.15727231 0.57810085 0.07877067 0.15788283 0.57799162 0.82877498 0.15768050 0.32787876 0.07908604 0.15773331 0.82773984 0.82929072 0.15752475 0.57876501 0.57842812 0.15710390 0.57923912 0.32820296 0.15728613 0.32819390 0.57873501 0.15673043 0.82899174 0.32760714 0.15757636 0.32721612 0.83041312 0.15698122 0.07800174 0.07872252 0.15787539 0.07826895 0.82833752 0.15791443 0.82842703 0.07839445 0.15799753 0.41244216 0.41034270 0.23542294 0.41165701 0.16075384 0.23703254 0.16009748 0.41070329 0.23560837 0.66185604 0.16122486 0.23709264 0.16135431 0.66160165 0.23554722 0.91098823 0.91179364 0.23722550 0.90946429 0.66241555 0.23551059 0.66116753 0.91186571 0.23705272 0.16123128 0.16103015 0.23703207 0.91089822 0.41142517 0.23675166 0.91151227 0.16129176 0.23726377 0.66275067 0.41113507 0.23642361 0.41134207 0.91226055 0.23685773 0.41178218 0.66406204 0.23465789 0.16146886 0.91221242 0.23699889 0.66147358 0.66195174 0.23677020 0.54282779 0.40171048 0.32613818 0.45358007 0.56565756 0.29971774 0.24795526 0.50593506 0.32921913 0.10370919 0.64280437 0.32849809 0.44527304 0.50783423 0.32481472 0.15068014 0.54552042 0.31796669 0.60731301 0.34766058 0.37312070 0.32886562 0.48181719 0.39406323 0.47414673 0.45362707 0.40111944 position of ions in cartesian coordinates (Angst): 11.00190533 6.36635909 0.01986052 9.61862728 8.76671755 0.01549714 8.23262131 6.36704070 0.01959876 6.84455810 8.76731342 0.02594032 12.38692824 3.96478047 0.02102407 11.00390591 1.56246733 0.03026419 9.61810587 3.96462272 0.02264345 2.68910451 1.56528500 0.02150547 15.15979710 8.76657084 0.03039928 13.77179276 6.36768794 0.01650438 12.38719820 8.76597295 0.02221144 5.45876543 6.36679318 0.01608022 8.23093627 1.56227194 0.02644728 6.84686379 3.96354802 0.02009788 5.45994708 1.56330669 0.02608442 4.07330410 3.96391374 0.01718915 12.38784634 7.16149506 2.31768028 11.00407210 4.75800170 2.31735518 9.61889176 7.16446251 2.31393165 13.77389883 4.76051298 2.30785272 11.00385757 9.56083451 2.32314417 4.07838778 2.36214540 2.32104920 8.23535982 9.56602942 2.31455395 12.39379685 2.35809413 2.32209828 8.23271898 4.76029666 2.31106418 6.84377087 7.16166769 2.31231488 5.45914732 4.75894601 2.30685768 15.16006623 7.15945454 2.31598914 9.61939683 2.35572044 2.32099952 13.77321404 9.56087483 2.32623680 6.84593393 2.35921952 2.32195389 16.54736322 9.55593513 2.33362599 5.46183324 3.15350144 4.57501638 4.06921841 5.55324741 4.55326513 2.68516617 3.15299159 4.57509191 12.38443912 5.55121054 4.56913995 6.84600694 0.75631945 4.58687702 11.00240668 7.95751312 4.58099885 4.07356814 0.75934749 4.58253311 13.77419895 7.96246502 4.57647394 9.62319609 5.55379864 4.56424723 8.24134204 3.15125266 4.56954145 6.84684073 5.55674525 4.55339703 11.00702122 3.14553187 4.57797333 8.23116499 7.97324178 4.56068308 1.30119170 0.75585714 4.58666087 5.45960687 7.95331283 4.58779508 9.61926246 0.75270716 4.59020934 6.84741847 3.93992036 6.83960425 5.45513043 1.54348384 6.88636701 4.05169740 3.94338258 6.84499144 8.23167288 1.54800636 6.88811306 5.45647405 6.35239231 6.84321488 15.15451618 8.75461981 6.89197296 13.75520565 6.36020700 6.84215069 12.38517883 8.75531179 6.88695329 2.68021737 1.54613684 6.88635335 12.37975108 3.95031374 6.87820677 10.99995715 1.54864870 6.89308480 9.62695610 3.94752833 6.86867612 9.61757796 8.75910286 6.88128836 8.24658160 6.37601584 6.81737770 6.84699212 8.75864074 6.88538940 11.00318659 6.35575371 6.87874540 8.24513851 3.85703779 9.47510077 8.16449035 5.43118164 8.70752327 5.55368021 4.85775388 9.56460980 4.71316666 6.17190954 9.54366185 7.75185046 4.87598883 9.43665107 4.69464021 5.23783416 9.23769928 8.66045675 3.33807571 10.84005630 6.31702901 4.62618528 11.44848731 7.77147551 4.35551682 11.65348723 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4219323E+04 (-0.2537817E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14405.063972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005103 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740685 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403802.34373203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14687066 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00125436 eigenvalues EBANDS = 2477.89535291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.32258476 eV energy without entropy = 4219.32383913 energy(sigma->0) = 4219.32300288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4322511E+04 (-0.3922392E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14405.063972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005103 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740685 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403802.34373203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14687066 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00299281 eigenvalues EBANDS = -1844.61996437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.18848534 eV energy without entropy = -103.19147815 energy(sigma->0) = -103.18948294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3233033E+03 (-0.3018136E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14405.063972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005103 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740685 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403802.34373203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14687066 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00914283 eigenvalues EBANDS = -2167.92943457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.49180552 eV energy without entropy = -426.50094835 energy(sigma->0) = -426.49485313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) :-0.8557777E+01 (-0.8450968E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14405.063972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005103 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740685 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403802.34373203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14687066 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01133404 eigenvalues EBANDS = -2176.48940267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04958241 eV energy without entropy = -435.06091645 energy(sigma->0) = -435.05336042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.2881472E+00 (-0.2873694E+00) number of electron 674.0000009 magnetization 69.8644901 augmentation part 188.2305119 magnetization 53.6871872 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14405.063972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97187E+01 rms(broyden)= 0.97183E+01 rms(prec ) = 0.97982E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740685 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403802.34373203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14687066 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01117256 eigenvalues EBANDS = -2176.77738835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.33772957 eV energy without entropy = -435.34890213 energy(sigma->0) = -435.34145376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9697 total energy-change (2. order) : 0.4557311E+02 (-0.1106414E+02) number of electron 674.0000010 magnetization 67.5415398 augmentation part 199.7137675 magnetization 50.9091532 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.928819 electrons x Angstroem Tr[quadrupol] -14391.909518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025239 eV added-field ion interaction 10.609904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75220E+01 rms(broyden)= 0.75211E+01 rms(prec ) = 0.82026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8086 0.8086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.23696901 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -402953.90521206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64504647 PAW double counting = 51855.63826524 -50147.54960638 entropy T*S EENTRO = -0.00488698 eigenvalues EBANDS = -2904.94121190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.76461955 eV energy without entropy = -389.75973258 energy(sigma->0) = -389.76299056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.4299803E+03 (-0.4232008E+02) number of electron 674.0000008 magnetization 66.1516809 augmentation part 181.1993225 magnetization 46.3257421 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -6.773522 electrons x Angstroem Tr[quadrupol] -14401.299285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.342247 eV added-field ion interaction -299.680041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15072E+02 rms(broyden)= 0.15072E+02 rms(prec ) = 0.20577E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5390 0.9483 0.1297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1052.63001592 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403757.89880660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.62656493 PAW double counting = 55032.31547324 -53350.96092857 entropy T*S EENTRO = -0.00173519 eigenvalues EBANDS = -2183.57151658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -819.74491582 eV energy without entropy = -819.74318063 energy(sigma->0) = -819.74433742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9926 total energy-change (2. order) : 0.3340351E+03 (-0.1042195E+02) number of electron 674.0000009 magnetization 62.9047053 augmentation part 195.0001033 magnetization 52.1178639 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.457970 electrons x Angstroem Tr[quadrupol] -14408.283120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.062187 eV added-field ion interaction 60.154745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87618E+01 rms(broyden)= 0.87614E+01 rms(prec ) = 0.98656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5959 1.3147 0.3268 0.1462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.74486103 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403574.20991327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.65606427 PAW double counting = 56746.39657887 -55087.82419541 entropy T*S EENTRO = 0.00913979 eigenvalues EBANDS = -2370.59835431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -485.70980199 eV energy without entropy = -485.71894178 energy(sigma->0) = -485.71284858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10220 total energy-change (2. order) : 0.6706682E+02 (-0.6947541E+01) number of electron 674.0000009 magnetization 59.7025226 augmentation part 200.1654363 magnetization 50.7098217 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.543347 electrons x Angstroem Tr[quadrupol] -14384.254815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008637 eV added-field ion interaction -25.660382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59948E+01 rms(broyden)= 0.59946E+01 rms(prec ) = 0.82169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7170 1.7487 0.6759 0.3275 0.1158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.98328447 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -402851.51157403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.75526650 PAW double counting = 59738.51886300 -58114.26804610 entropy T*S EENTRO = -0.00201783 eigenvalues EBANDS = -2912.23477111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.64297806 eV energy without entropy = -418.64096023 energy(sigma->0) = -418.64230545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10244 total energy-change (2. order) : 0.5001003E+02 (-0.3241811E+01) number of electron 674.0000009 magnetization 57.3232313 augmentation part 200.1163394 magnetization 41.9814360 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.650762 electrons x Angstroem Tr[quadrupol] -14413.569896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079721 eV added-field ion interaction -53.333428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26824E+01 rms(broyden)= 0.26823E+01 rms(prec ) = 0.34757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7334 1.9150 0.6594 0.6594 0.3160 0.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.23915501 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403531.54758075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.89232526 PAW double counting = 60672.13101171 -59045.09848213 entropy T*S EENTRO = 0.00287190 eigenvalues EBANDS = -2163.36826700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.63294896 eV energy without entropy = -368.63582086 energy(sigma->0) = -368.63390626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.7498181E+01 (-0.1411480E+01) number of electron 674.0000010 magnetization 56.0024338 augmentation part 201.2190177 magnetization 38.9346663 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.168434 electrons x Angstroem Tr[quadrupol] -14414.641438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000830 eV added-field ion interaction 6.446920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33783E+01 rms(broyden)= 0.33778E+01 rms(prec ) = 0.44571E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7252 2.1801 0.6847 0.5346 0.5346 0.2993 0.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.09839408 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403492.84846279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75588949 PAW double counting = 61286.00863679 -59664.79060379 entropy T*S EENTRO = -0.00850839 eigenvalues EBANDS = -2260.46249283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.13113039 eV energy without entropy = -376.12262200 energy(sigma->0) = -376.12829426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9990 total energy-change (2. order) : 0.5600075E+01 (-0.4498060E+00) number of electron 674.0000010 magnetization 54.8240292 augmentation part 201.0532656 magnetization 39.7442482 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.408141 electrons x Angstroem Tr[quadrupol] -14408.782583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004873 eV added-field ion interaction 16.839572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18781E+01 rms(broyden)= 0.18780E+01 rms(prec ) = 0.21995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6904 2.0851 0.5998 0.5998 0.1177 0.5695 0.5695 0.2913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.48700218 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403388.15356038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.76587248 PAW double counting = 61742.72447861 -60126.73100461 entropy T*S EENTRO = -0.01345302 eigenvalues EBANDS = -2363.72640750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.53105519 eV energy without entropy = -370.51760217 energy(sigma->0) = -370.52657085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) :-0.2294818E+00 (-0.1502635E+00) number of electron 674.0000010 magnetization 54.0211601 augmentation part 200.9866790 magnetization 38.9812302 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.462885 electrons x Angstroem Tr[quadrupol] -14405.447880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006268 eV added-field ion interaction 17.717211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14647E+01 rms(broyden)= 0.14647E+01 rms(prec ) = 0.16022E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6475 2.0601 0.6672 0.6672 0.5355 0.5355 0.1177 0.2982 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.36324679 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403329.07751887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.83726525 PAW double counting = 61532.82726650 -59914.04601399 entropy T*S EENTRO = -0.01294973 eigenvalues EBANDS = -2425.76784993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.76053694 eV energy without entropy = -370.74758722 energy(sigma->0) = -370.75622037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) :-0.2197865E+01 (-0.8000853E-01) number of electron 674.0000010 magnetization 50.8301400 augmentation part 200.9161143 magnetization 34.8408465 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.498941 electrons x Angstroem Tr[quadrupol] -14404.165563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007283 eV added-field ion interaction 14.631333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10872E+01 rms(broyden)= 0.10871E+01 rms(prec ) = 0.11520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7058 2.1141 1.0153 1.0153 0.6197 0.4940 0.4940 0.2970 0.1177 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.27635412 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403310.16875086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.41910890 PAW double counting = 61466.48441953 -59846.63850530 entropy T*S EENTRO = -0.00900277 eigenvalues EBANDS = -2442.43804262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.95840197 eV energy without entropy = -372.94939920 energy(sigma->0) = -372.95540104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11996 total energy-change (2. order) :-0.1014893E+02 (-0.2733949E+00) number of electron 674.0000010 magnetization 47.9961076 augmentation part 200.8086591 magnetization 32.7770093 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.539167 electrons x Angstroem Tr[quadrupol] -14400.960555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008505 eV added-field ion interaction 31.897643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13667E+01 rms(broyden)= 0.13666E+01 rms(prec ) = 0.15928E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7341 2.1118 1.2256 1.2256 0.7066 0.5406 0.5406 0.1177 0.3881 0.2907 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.54144220 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403256.14623565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50940754 PAW double counting = 61583.86316349 -59964.81384349 entropy T*S EENTRO = -0.01076628 eigenvalues EBANDS = -2516.16651313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10732829 eV energy without entropy = -383.09656200 energy(sigma->0) = -383.10373953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11742 total energy-change (2. order) :-0.6032828E+01 (-0.2487018E+00) number of electron 674.0000010 magnetization 46.6337902 augmentation part 200.5041283 magnetization 31.5761669 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.450768 electrons x Angstroem Tr[quadrupol] -14400.784329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005944 eV added-field ion interaction 30.702633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13732E+01 rms(broyden)= 0.13732E+01 rms(prec ) = 0.17171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 2.0384 1.1343 1.1343 1.0778 0.5737 0.5737 0.4441 0.1177 0.2830 0.2830 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.34899179 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403277.22127423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13435913 PAW double counting = 61576.16795948 -59956.06108530 entropy T*S EENTRO = -0.00519388 eigenvalues EBANDS = -2497.61993069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14015667 eV energy without entropy = -389.13496279 energy(sigma->0) = -389.13842538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10552 total energy-change (2. order) :-0.5157543E+00 (-0.8780170E-01) number of electron 674.0000010 magnetization 45.0948205 augmentation part 200.2181290 magnetization 30.1992774 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.404071 electrons x Angstroem Tr[quadrupol] -14402.880351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004777 eV added-field ion interaction 27.522037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85403E+00 rms(broyden)= 0.85401E+00 rms(prec ) = 0.10344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7260 1.9264 1.8031 0.9688 0.9688 0.6116 0.6116 0.4910 0.4910 0.1177 0.2951 0.2410 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.16956421 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403332.63241746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.83172306 PAW double counting = 61493.94681587 -59872.34529535 entropy T*S EENTRO = -0.00927246 eigenvalues EBANDS = -2440.73304589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.65591099 eV energy without entropy = -389.64663852 energy(sigma->0) = -389.65282017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10594 total energy-change (2. order) :-0.2930211E+01 (-0.5530410E-01) number of electron 674.0000010 magnetization 43.7330853 augmentation part 200.1806703 magnetization 29.6580867 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.410412 electrons x Angstroem Tr[quadrupol] -14403.513540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004928 eV added-field ion interaction 27.953929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74774E+00 rms(broyden)= 0.74773E+00 rms(prec ) = 0.84124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 2.0304 2.0304 0.8767 0.8767 0.6771 0.6771 0.5121 0.5121 0.1177 0.2947 0.2793 0.2364 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.60130474 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403342.71348559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.47105820 PAW double counting = 61427.22085339 -59805.38099110 entropy T*S EENTRO = -0.00476179 eigenvalues EBANDS = -2431.89611674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.58612185 eV energy without entropy = -392.58136006 energy(sigma->0) = -392.58453459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.1928030E+01 (-0.2452094E-01) number of electron 674.0000010 magnetization 42.1974368 augmentation part 200.2784995 magnetization 28.6744406 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.433488 electrons x Angstroem Tr[quadrupol] -14403.041111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005497 eV added-field ion interaction 29.525654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69644E+00 rms(broyden)= 0.69644E+00 rms(prec ) = 0.78764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7202 2.1587 1.9923 0.8080 0.8080 0.8771 0.8771 0.5373 0.5373 0.1177 0.3268 0.3268 0.2998 0.2304 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.17246042 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403326.51782216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.89803920 PAW double counting = 61380.48186859 -59758.78547626 entropy T*S EENTRO = -0.01032673 eigenvalues EBANDS = -2449.86891169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.51415160 eV energy without entropy = -394.50382487 energy(sigma->0) = -394.51070936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10923 total energy-change (2. order) :-0.1540363E+01 (-0.2501417E-01) number of electron 674.0000010 magnetization 38.4219226 augmentation part 200.3412145 magnetization 25.4998378 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.455697 electrons x Angstroem Tr[quadrupol] -14402.656947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006075 eV added-field ion interaction 29.678736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71997E+00 rms(broyden)= 0.71997E+00 rms(prec ) = 0.82448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7478 2.3041 2.0876 1.1038 1.1038 0.8144 0.8144 0.5625 0.5625 0.4000 0.4000 0.1177 0.2955 0.2525 0.1858 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.32496415 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403317.06364152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.81296117 PAW double counting = 61341.97778848 -59720.29032730 entropy T*S EENTRO = -0.01203032 eigenvalues EBANDS = -2459.92024623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.05451453 eV energy without entropy = -396.04248420 energy(sigma->0) = -396.05050442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12451 total energy-change (2. order) :-0.3150370E+01 (-0.1029780E+00) number of electron 674.0000010 magnetization 33.9701280 augmentation part 200.3849736 magnetization 22.3795431 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.461962 electrons x Angstroem Tr[quadrupol] -14402.753132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006243 eV added-field ion interaction 27.330111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67584E+00 rms(broyden)= 0.67583E+00 rms(prec ) = 0.77053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 3.0281 2.4892 1.3695 1.3695 0.7083 0.7083 0.7169 0.5614 0.5614 0.5426 0.1177 0.2964 0.3203 0.2398 0.1855 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.97617177 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403317.69007585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.67509403 PAW double counting = 61238.05134338 -59615.87209397 entropy T*S EENTRO = -0.00997532 eigenvalues EBANDS = -2458.45136527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.20488419 eV energy without entropy = -399.19490887 energy(sigma->0) = -399.20155908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13094 total energy-change (2. order) :-0.4303093E+01 (-0.1508795E+00) number of electron 674.0000010 magnetization 29.1923113 augmentation part 200.2021074 magnetization 19.1416290 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.314167 electrons x Angstroem Tr[quadrupol] -14404.554360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002888 eV added-field ion interaction 15.774358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54126E+00 rms(broyden)= 0.54124E+00 rms(prec ) = 0.58465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9118 4.5132 2.3447 1.4933 1.4933 0.7549 0.7549 0.7556 0.5561 0.5561 0.5544 0.1177 0.3744 0.2953 0.3071 0.2402 0.1856 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.42377365 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403360.11481046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.53769288 PAW double counting = 61109.29683747 -59485.74178746 entropy T*S EENTRO = -0.01584683 eigenvalues EBANDS = -2407.00985354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.50797725 eV energy without entropy = -403.49213042 energy(sigma->0) = -403.50269497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13205 total energy-change (2. order) :-0.4084525E+01 (-0.1411871E+00) number of electron 674.0000010 magnetization 25.2522832 augmentation part 200.0128684 magnetization 16.9402230 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.131237 electrons x Angstroem Tr[quadrupol] -14406.739782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000504 eV added-field ion interaction 6.197885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47000E+00 rms(broyden)= 0.46999E+00 rms(prec ) = 0.48714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 5.5657 2.3199 1.5915 1.5915 0.7776 0.7776 0.5576 0.5576 0.6744 0.6744 0.4123 0.1177 0.3332 0.2934 0.2565 0.2378 0.1856 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.84968514 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403401.50604962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.33728468 PAW double counting = 61025.19365159 -59400.92309839 entropy T*S EENTRO = -0.01761701 eigenvalues EBANDS = -2357.64237569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.59250227 eV energy without entropy = -407.57488526 energy(sigma->0) = -407.58662994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12290 total energy-change (2. order) :-0.2570282E+01 (-0.7274262E-01) number of electron 674.0000010 magnetization 23.1691168 augmentation part 199.9363650 magnetization 16.5290251 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.059116 electrons x Angstroem Tr[quadrupol] -14408.670433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -2.439084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47296E+00 rms(broyden)= 0.47295E+00 rms(prec ) = 0.48485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9424 5.9720 2.3467 1.6415 1.6415 0.7867 0.7867 0.5593 0.5593 0.6717 0.6717 0.1177 0.3559 0.3559 0.2947 0.2947 0.2425 0.1856 0.2036 0.2174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21311712 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403430.12186156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19646255 PAW double counting = 60983.80978838 -59359.44058987 entropy T*S EENTRO = -0.02867847 eigenvalues EBANDS = -2320.90703928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16278409 eV energy without entropy = -410.13410562 energy(sigma->0) = -410.15322460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.9648351E+00 (-0.1830964E-01) number of electron 674.0000010 magnetization 21.8751452 augmentation part 199.9029849 magnetization 16.2126693 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.185292 electrons x Angstroem Tr[quadrupol] -14409.910470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001004 eV added-field ion interaction -4.880795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47477E+00 rms(broyden)= 0.47477E+00 rms(prec ) = 0.48503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9125 6.1118 2.3614 1.6583 1.6583 0.7895 0.7895 0.6667 0.6667 0.5595 0.5595 0.1177 0.3232 0.3232 0.3001 0.3001 0.2770 0.2362 0.1855 0.2048 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77050451 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403444.91679210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38763309 PAW double counting = 60956.37672417 -59331.90305111 entropy T*S EENTRO = -0.03131535 eigenvalues EBANDS = -2303.92733942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12761917 eV energy without entropy = -411.09630382 energy(sigma->0) = -411.11718072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.3310628E+00 (-0.6053963E-02) number of electron 674.0000010 magnetization 22.5447621 augmentation part 199.8840316 magnetization 17.5502416 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.249236 electrons x Angstroem Tr[quadrupol] -14410.666139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001817 eV added-field ion interaction -4.334271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48656E+00 rms(broyden)= 0.48656E+00 rms(prec ) = 0.49522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8976 5.9419 2.3414 1.6344 1.6344 0.5547 0.7913 0.7913 0.6636 0.6636 0.5617 0.5617 0.4544 0.4544 0.1177 0.3119 0.3006 0.2688 0.2385 0.1856 0.2038 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31621495 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403453.27202336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13126594 PAW double counting = 60936.10106183 -59311.51965645 entropy T*S EENTRO = -0.03144829 eigenvalues EBANDS = -2296.30011360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45868193 eV energy without entropy = -411.42723364 energy(sigma->0) = -411.44819916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) : 0.1071244E+00 (-0.1163568E-02) number of electron 674.0000010 magnetization 25.5417718 augmentation part 199.8959990 magnetization 20.1631822 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.228871 electrons x Angstroem Tr[quadrupol] -14410.400535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001532 eV added-field ion interaction -3.297267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47624E+00 rms(broyden)= 0.47624E+00 rms(prec ) = 0.48605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9695 6.0494 2.2588 2.2603 1.5996 1.5996 0.8217 0.8217 0.5611 0.5611 0.6846 0.6846 0.6430 0.6430 0.1177 0.3541 0.3220 0.2956 0.2523 0.2396 0.1856 0.2034 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35350443 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403449.74045279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21542849 PAW double counting = 60944.54423312 -59320.01168907 entropy T*S EENTRO = -0.03193897 eigenvalues EBANDS = -2300.79665976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35155752 eV energy without entropy = -411.31961855 energy(sigma->0) = -411.34091120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12765 total energy-change (2. order) : 0.1233486E+00 (-0.1054630E-01) number of electron 674.0000010 magnetization 28.1546470 augmentation part 199.9480724 magnetization 20.9745567 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.165810 electrons x Angstroem Tr[quadrupol] -14409.574321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000804 eV added-field ion interaction -1.894051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47054E+00 rms(broyden)= 0.47053E+00 rms(prec ) = 0.47861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 6.3904 3.9503 2.2589 1.6040 1.6040 0.9241 0.9241 0.7295 0.7295 0.5585 0.5585 0.6448 0.6448 0.4508 0.1177 0.3247 0.2961 0.2961 0.2500 0.2386 0.2034 0.1856 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75744841 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403438.90226650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36329837 PAW double counting = 60974.35899730 -59350.17724185 entropy T*S EENTRO = -0.02377739 eigenvalues EBANDS = -2312.72068427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22820890 eV energy without entropy = -411.20443151 energy(sigma->0) = -411.22028311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13141 total energy-change (2. order) :-0.1623655E+00 (-0.1035403E-01) number of electron 674.0000010 magnetization 32.1327792 augmentation part 199.9707963 magnetization 23.5903056 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.139625 electrons x Angstroem Tr[quadrupol] -14409.047591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000570 eV added-field ion interaction -1.594933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50786E+00 rms(broyden)= 0.50785E+00 rms(prec ) = 0.52123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 6.4492 5.6783 2.3226 1.6021 1.6021 1.0104 1.0104 0.7371 0.7371 0.5581 0.5581 0.6403 0.6403 0.4986 0.1177 0.3275 0.3010 0.3010 0.2533 0.2388 0.1856 0.2045 0.1997 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05680002 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403431.89934035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41641350 PAW double counting = 60991.10667402 -59367.05312764 entropy T*S EENTRO = -0.01173008 eigenvalues EBANDS = -2320.12228096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39057445 eV energy without entropy = -411.37884437 energy(sigma->0) = -411.38666443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13235 total energy-change (2. order) : 0.3421375E+00 (-0.1137710E-01) number of electron 674.0000010 magnetization 31.4349182 augmentation part 199.9753686 magnetization 21.6693067 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.091883 electrons x Angstroem Tr[quadrupol] -14408.004746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction -1.597875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61307E+00 rms(broyden)= 0.61307E+00 rms(prec ) = 0.62136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0421 6.5883 5.1478 2.3020 1.6112 1.6112 1.0040 1.0040 0.7389 0.7389 0.5583 0.5583 0.6390 0.6390 0.5048 0.1177 0.3282 0.3028 0.3028 0.2530 0.2389 0.1856 0.2042 0.1997 0.1706 0.1041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05418160 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403419.94711888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11177865 PAW double counting = 61010.71869376 -59386.66383857 entropy T*S EENTRO = -0.01024204 eigenvalues EBANDS = -2332.42790853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04843697 eV energy without entropy = -411.03819493 energy(sigma->0) = -411.04502295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) :-0.3170752E+00 (-0.5644199E-03) number of electron 674.0000010 magnetization 21.3006659 augmentation part 199.9728114 magnetization 11.6997611 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.108281 electrons x Angstroem Tr[quadrupol] -14408.259318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -1.559957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58992E+00 rms(broyden)= 0.58992E+00 rms(prec ) = 0.59839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0428 8.5987 1.8817 1.8817 2.2252 1.7158 1.7158 1.0209 1.0209 0.7519 0.7519 0.5587 0.5587 0.6022 0.5841 0.5841 0.1177 0.3414 0.3414 0.3232 0.2956 0.2508 0.2389 0.2034 0.1856 0.1706 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.09200341 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403422.52711122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74797097 PAW double counting = 61006.98622572 -59382.92863821 entropy T*S EENTRO = -0.01110562 eigenvalues EBANDS = -2329.84087423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.36551214 eV energy without entropy = -411.35440652 energy(sigma->0) = -411.36181027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16294 total energy-change (2. order) :-0.7994197E+00 (-0.5055361E-01) number of electron 674.0000010 magnetization 16.7094934 augmentation part 199.8802617 magnetization 10.7465255 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.372592 electrons x Angstroem Tr[quadrupol] -14412.277834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004061 eV added-field ion interaction -4.256123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51571E+00 rms(broyden)= 0.51565E+00 rms(prec ) = 0.52821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 10.6715 2.2461 2.2461 2.2218 1.8086 1.8086 1.0715 1.0715 0.7569 0.7569 0.5597 0.5597 0.6432 0.5606 0.5606 0.5550 0.1177 0.3520 0.3204 0.2961 0.2766 0.2495 0.2385 0.2034 0.1856 0.1706 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39211960 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403462.18275334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57734158 PAW double counting = 60938.96835431 -59314.91966986 entropy T*S EENTRO = -0.02893891 eigenvalues EBANDS = -2287.08740221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.16493180 eV energy without entropy = -412.13599289 energy(sigma->0) = -412.15528550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15109 total energy-change (2. order) :-0.4221923E+00 (-0.1477884E-01) number of electron 674.0000010 magnetization 7.1379628 augmentation part 199.9870492 magnetization 3.4579461 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.391309 electrons x Angstroem Tr[quadrupol] -14412.506985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004480 eV added-field ion interaction -21.982722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54315E+00 rms(broyden)= 0.54310E+00 rms(prec ) = 0.54710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 16.6701 2.0818 2.0818 2.1036 2.1084 2.1084 1.1091 1.1091 0.7656 0.7656 0.5605 0.5605 0.6095 0.6095 0.6063 0.6063 0.4101 0.1177 0.3347 0.3025 0.3025 0.2769 0.2493 0.2390 0.2034 0.1856 0.1706 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.66510201 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403455.56128869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.01907534 PAW double counting = 60915.42698511 -59291.59939128 entropy T*S EENTRO = -0.02473911 eigenvalues EBANDS = -2275.62888452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.58712410 eV energy without entropy = -412.56238499 energy(sigma->0) = -412.57887773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15891 total energy-change (2. order) :-0.3758404E+00 (-0.3471665E-01) number of electron 674.0000010 magnetization 4.7782264 augmentation part 200.0146772 magnetization 3.6718168 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.544119 electrons x Angstroem Tr[quadrupol] -14414.551445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008661 eV added-field ion interaction -38.684384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37308E+00 rms(broyden)= 0.37306E+00 rms(prec ) = 0.38114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 17.5865 2.0281 2.0281 2.1483 2.1483 2.0755 1.1147 1.1147 0.7688 0.7688 0.5607 0.5607 0.6076 0.6076 0.5697 0.5697 0.4713 0.1177 0.3366 0.3009 0.3009 0.2834 0.2495 0.2391 0.2034 0.1856 0.1887 0.1705 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.95925777 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403469.54537441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54099434 PAW double counting = 60881.29695338 -59257.87820479 entropy T*S EENTRO = 0.01807408 eigenvalues EBANDS = -2244.47068194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.96296451 eV energy without entropy = -412.98103860 energy(sigma->0) = -412.96898921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11985 total energy-change (2. order) :-0.9026466E+00 (-0.2715832E-02) number of electron 674.0000010 magnetization 4.6228315 augmentation part 200.0267647 magnetization 3.7760157 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.578655 electrons x Angstroem Tr[quadrupol] -14415.030375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009796 eV added-field ion interaction -44.592723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28950E+00 rms(broyden)= 0.28950E+00 rms(prec ) = 0.29845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 17.5198 2.0338 2.0338 2.1447 2.1447 2.0638 1.1148 1.1148 0.7683 0.7683 0.5608 0.5608 0.6089 0.6089 0.6077 0.4854 0.4854 0.1177 0.3343 0.2994 0.2994 0.2798 0.2494 0.2391 0.2034 0.1856 0.1706 0.1888 0.1695 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.04978427 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403474.79475767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59842080 PAW double counting = 60878.94047840 -59255.69241579 entropy T*S EENTRO = 0.01009551 eigenvalues EBANDS = -2233.09323365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86561108 eV energy without entropy = -413.87570660 energy(sigma->0) = -413.86897625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10354 total energy-change (2. order) :-0.1361378E+00 (-0.3619263E-03) number of electron 674.0000010 magnetization 4.8785336 augmentation part 200.0296910 magnetization 4.0745517 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.574098 electrons x Angstroem Tr[quadrupol] -14414.941929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009642 eV added-field ion interaction -45.954491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27085E+00 rms(broyden)= 0.27085E+00 rms(prec ) = 0.28121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3013 17.6985 2.1604 2.1604 2.1937 2.1937 1.9004 1.1144 1.1144 0.7887 0.7887 0.7399 0.7399 0.5599 0.5599 0.6849 0.6386 0.6386 0.5376 0.1177 0.3834 0.3290 0.3135 0.2996 0.2748 0.2492 0.2388 0.2034 0.1856 0.1890 0.1706 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.68817055 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403473.55119368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44748583 PAW double counting = 60885.76429010 -59262.61288807 entropy T*S EENTRO = 0.00872045 eigenvalues EBANDS = -2232.86235113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00174892 eV energy without entropy = -414.01046937 energy(sigma->0) = -414.00465574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12050 total energy-change (2. order) :-0.3388822E+00 (-0.1433330E-02) number of electron 674.0000010 magnetization 4.0274773 augmentation part 200.0384998 magnetization 3.2336013 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.571798 electrons x Angstroem Tr[quadrupol] -14414.590641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009565 eV added-field ion interaction -45.770361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23833E+00 rms(broyden)= 0.23833E+00 rms(prec ) = 0.24770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 19.6131 2.1949 2.1949 2.2315 2.2315 1.6837 1.2190 1.2190 1.0414 1.0414 0.7403 0.7403 0.6650 0.5605 0.5605 0.6188 0.6188 0.5510 0.4449 0.1177 0.3463 0.3116 0.3116 0.2962 0.2563 0.2492 0.2387 0.2034 0.1856 0.1891 0.1707 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.87237736 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403462.66630512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02944287 PAW double counting = 60914.31906754 -59291.52465454 entropy T*S EENTRO = 0.00834324 eigenvalues EBANDS = -2243.49491948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34063108 eV energy without entropy = -414.34897432 energy(sigma->0) = -414.34341216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12960 total energy-change (2. order) :-0.2930512E+00 (-0.2206011E-02) number of electron 674.0000010 magnetization 3.0439668 augmentation part 200.0568511 magnetization 2.4095753 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.585305 electrons x Angstroem Tr[quadrupol] -14414.501207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010022 eV added-field ion interaction -46.851511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19446E+00 rms(broyden)= 0.19446E+00 rms(prec ) = 0.20870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 20.7357 2.0446 2.0446 2.0801 2.0801 1.7708 1.7708 1.4678 1.0602 1.0602 0.7562 0.7562 0.6232 0.6232 0.5608 0.5608 0.6018 0.6018 0.5545 0.1177 0.3789 0.3391 0.3139 0.2976 0.2916 0.2386 0.2494 0.2462 0.2034 0.1856 0.1890 0.1706 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.79077005 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403450.13522792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58579572 PAW double counting = 60931.99067040 -59309.57981070 entropy T*S EENTRO = 0.00524551 eigenvalues EBANDS = -2254.40714241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63368232 eV energy without entropy = -414.63892783 energy(sigma->0) = -414.63543082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11808 total energy-change (2. order) :-0.1568834E+00 (-0.1103562E-02) number of electron 674.0000010 magnetization 1.8745189 augmentation part 200.0669534 magnetization 1.4430535 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.575551 electrons x Angstroem Tr[quadrupol] -14414.479755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009691 eV added-field ion interaction -44.353551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16054E+00 rms(broyden)= 0.16054E+00 rms(prec ) = 0.18241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 21.7883 2.5296 2.5296 1.8794 1.8794 1.8345 1.8345 1.4978 1.0577 1.0577 0.7802 0.7802 0.6345 0.6345 0.5599 0.5599 0.6251 0.6251 0.5922 0.4513 0.1177 0.3630 0.3206 0.3052 0.3052 0.2792 0.2386 0.2488 0.2471 0.2034 0.1856 0.1891 0.1706 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.28906110 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403439.85005781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31523666 PAW double counting = 60937.82128955 -59315.62396238 entropy T*S EENTRO = 0.00206455 eigenvalues EBANDS = -2266.86021439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79056568 eV energy without entropy = -414.79263023 energy(sigma->0) = -414.79125386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11899 total energy-change (2. order) :-0.1654962E+00 (-0.1254225E-02) number of electron 674.0000010 magnetization 1.1676933 augmentation part 200.0760455 magnetization 0.9973815 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.553140 electrons x Angstroem Tr[quadrupol] -14414.136497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008951 eV added-field ion interaction -39.325785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11574E+00 rms(broyden)= 0.11574E+00 rms(prec ) = 0.13512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 22.3627 2.7735 2.7735 1.8810 1.8810 1.7394 1.7394 1.5823 1.0468 1.0468 0.7996 0.7996 0.6450 0.6450 0.5595 0.5595 0.6401 0.6401 0.6281 0.5003 0.1177 0.3955 0.3415 0.3168 0.3168 0.2972 0.2755 0.2487 0.2385 0.2440 0.2034 0.1856 0.1890 0.1706 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.31756798 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403419.13231043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99992090 PAW double counting = 60944.13774806 -59322.14243859 entropy T*S EENTRO = -0.00110568 eigenvalues EBANDS = -2292.25146119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95606190 eV energy without entropy = -414.95495623 energy(sigma->0) = -414.95569334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11355 total energy-change (2. order) :-0.1761120E+00 (-0.8382572E-03) number of electron 674.0000010 magnetization 0.8982946 augmentation part 200.0886620 magnetization 0.8935757 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.518564 electrons x Angstroem Tr[quadrupol] -14413.579296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007867 eV added-field ion interaction -35.320344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96096E-01 rms(broyden)= 0.96094E-01 rms(prec ) = 0.11250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 22.6236 2.9232 2.9232 1.8824 1.8824 1.7080 1.7080 1.4754 1.0575 1.0575 0.8614 0.8614 0.7230 0.7230 0.6792 0.6792 0.5600 0.5600 0.6032 0.5102 0.5102 0.1177 0.3636 0.3343 0.3016 0.3016 0.2985 0.2654 0.2496 0.2386 0.2427 0.2034 0.1856 0.1890 0.1706 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.32409255 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403397.71402706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69980466 PAW double counting = 60949.49501389 -59327.63699526 entropy T*S EENTRO = -0.00160434 eigenvalues EBANDS = -2317.41447540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13217391 eV energy without entropy = -415.13056958 energy(sigma->0) = -415.13163913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.1235727E+00 (-0.6174327E-03) number of electron 674.0000010 magnetization 0.6765920 augmentation part 200.1073278 magnetization 0.7322565 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.469736 electrons x Angstroem Tr[quadrupol] -14412.877713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006455 eV added-field ion interaction -29.191581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86306E-01 rms(broyden)= 0.86305E-01 rms(prec ) = 0.10006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 22.9028 3.0607 3.0607 1.8934 1.8934 1.7816 1.7816 1.3101 1.3101 0.9988 0.9988 0.9384 0.7527 0.7527 0.6507 0.6507 0.5602 0.5602 0.5780 0.5584 0.5584 0.1177 0.3862 0.3478 0.3161 0.3161 0.2994 0.2759 0.2502 0.2389 0.2447 0.2034 0.2215 0.1856 0.1890 0.1706 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.45426764 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403374.40927108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46776739 PAW double counting = 60954.02082365 -59332.25289170 entropy T*S EENTRO = -0.00126664 eigenvalues EBANDS = -2346.65119291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25574660 eV energy without entropy = -415.25447996 energy(sigma->0) = -415.25532439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11535 total energy-change (2. order) :-0.8394926E-01 (-0.6569456E-03) number of electron 674.0000010 magnetization 0.6986769 augmentation part 200.1244332 magnetization 0.7909766 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.412644 electrons x Angstroem Tr[quadrupol] -14411.963344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004981 eV added-field ion interaction -24.412431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76653E-01 rms(broyden)= 0.76652E-01 rms(prec ) = 0.87736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 23.0506 3.1872 3.1872 1.9004 1.9004 2.0347 1.6621 1.4354 1.4354 1.0393 1.0393 0.7654 0.7654 0.8164 0.6356 0.6356 0.5601 0.5601 0.6694 0.5966 0.5966 0.4434 0.1177 0.3579 0.3256 0.3121 0.3052 0.2908 0.2660 0.2494 0.2385 0.2426 0.2034 0.1856 0.1890 0.1706 0.1693 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.23489119 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403349.75373099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27464791 PAW double counting = 60958.41586274 -59336.71039760 entropy T*S EENTRO = -0.00158467 eigenvalues EBANDS = -2375.91540147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33969586 eV energy without entropy = -415.33811118 energy(sigma->0) = -415.33916763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11576 total energy-change (2. order) :-0.9047626E-01 (-0.6023933E-03) number of electron 674.0000010 magnetization 0.8397518 augmentation part 200.1360644 magnetization 0.9005625 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.355442 electrons x Angstroem Tr[quadrupol] -14411.059206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003696 eV added-field ion interaction -17.846799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62550E-01 rms(broyden)= 0.62549E-01 rms(prec ) = 0.69443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 22.9904 3.3163 3.3163 2.2815 1.9032 1.9032 1.5339 1.4581 1.4581 1.0601 1.0601 0.7730 0.7730 0.8115 0.8115 0.6349 0.6349 0.5600 0.5600 0.6006 0.6006 0.4806 0.1177 0.3751 0.3698 0.3265 0.3095 0.3008 0.2894 0.2628 0.2493 0.2386 0.2423 0.2034 0.1856 0.1890 0.1706 0.1695 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.80180805 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403325.91528998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09729862 PAW double counting = 60960.47588524 -59338.76489542 entropy T*S EENTRO = -0.00169364 eigenvalues EBANDS = -2406.23930203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43017211 eV energy without entropy = -415.42847847 energy(sigma->0) = -415.42960757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.5744599E-01 (-0.3823062E-03) number of electron 674.0000010 magnetization 0.8873749 augmentation part 200.1435488 magnetization 0.8880749 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.307344 electrons x Angstroem Tr[quadrupol] -14410.162823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002763 eV added-field ion interaction -14.514759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53055E-01 rms(broyden)= 0.53054E-01 rms(prec ) = 0.54729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 22.8954 3.4149 3.4149 2.8573 1.9131 1.9131 1.5294 1.5294 1.2843 1.2843 0.9968 0.9968 0.9523 0.7703 0.7703 0.6601 0.6601 0.5600 0.5600 0.6213 0.6213 0.5526 0.4871 0.1177 0.3610 0.3431 0.3065 0.3065 0.2992 0.2801 0.2490 0.2490 0.2386 0.2429 0.2034 0.1856 0.1890 0.1706 0.1694 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.13478096 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403306.80296738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98545826 PAW double counting = 60962.25213632 -59340.52780839 entropy T*S EENTRO = -0.00201120 eigenvalues EBANDS = -2428.64322372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48761811 eV energy without entropy = -415.48560691 energy(sigma->0) = -415.48694771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11851 total energy-change (2. order) :-0.8932971E-01 (-0.5878174E-03) number of electron 674.0000010 magnetization 0.3471852 augmentation part 200.1512540 magnetization 0.2773052 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.244671 electrons x Angstroem Tr[quadrupol] -14409.104520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001751 eV added-field ion interaction -7.174915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43901E-01 rms(broyden)= 0.43900E-01 rms(prec ) = 0.45141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 23.1687 4.9252 3.0762 3.0762 1.9234 1.9234 1.6747 1.6747 1.4907 1.4907 0.9922 0.9922 0.7754 0.7754 0.7410 0.7410 0.7204 0.6526 0.6526 0.5600 0.5600 0.5638 0.5638 0.4257 0.1177 0.3676 0.3321 0.3087 0.3087 0.2962 0.2775 0.2505 0.2491 0.2386 0.2420 0.2034 0.1856 0.1890 0.1706 0.1694 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.47563736 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403281.88106513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.84621330 PAW double counting = 60961.55046252 -59339.76914576 entropy T*S EENTRO = -0.00193095 eigenvalues EBANDS = -2460.91313620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57694781 eV energy without entropy = -415.57501687 energy(sigma->0) = -415.57630417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11928 total energy-change (2. order) :-0.9825808E-01 (-0.6132192E-03) number of electron 674.0000010 magnetization 0.0205294 augmentation part 200.1574006 magnetization -0.0021167 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.218853 electrons x Angstroem Tr[quadrupol] -14407.584406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001401 eV added-field ion interaction -15.559432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31371E-01 rms(broyden)= 0.31370E-01 rms(prec ) = 0.34033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 23.4284 7.5875 2.7896 2.7896 1.9205 1.9205 1.6569 1.6569 1.5690 1.5690 0.9837 0.9837 1.0348 0.7745 0.7745 0.7250 0.7250 0.6518 0.6518 0.5600 0.5600 0.5882 0.5882 0.5129 0.1177 0.3788 0.3614 0.3259 0.3099 0.3099 0.2962 0.2759 0.2489 0.2489 0.2387 0.2417 0.2034 0.1856 0.1890 0.1706 0.1694 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.09146995 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403262.04817866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.72069967 PAW double counting = 60956.87068526 -59335.01430281 entropy T*S EENTRO = -0.00189916 eigenvalues EBANDS = -2472.40969718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67520589 eV energy without entropy = -415.67330673 energy(sigma->0) = -415.67457284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11639 total energy-change (2. order) :-0.7611828E-01 (-0.4925167E-03) number of electron 674.0000010 magnetization -0.0083006 augmentation part 200.1661372 magnetization 0.0155036 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.189912 electrons x Angstroem Tr[quadrupol] -14406.676769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001055 eV added-field ion interaction -16.334978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39910E-01 rms(broyden)= 0.39909E-01 rms(prec ) = 0.45268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 23.3980 8.8223 2.8001 2.8001 1.9194 1.9194 2.0092 1.5604 1.5604 1.2596 1.2596 1.0154 1.0154 0.7783 0.7783 0.7775 0.7775 0.6566 0.6566 0.5600 0.5600 0.5949 0.5696 0.5696 0.4475 0.1177 0.3572 0.3553 0.3161 0.3074 0.3074 0.2949 0.2742 0.2489 0.2489 0.2387 0.2415 0.2034 0.1856 0.1890 0.1706 0.1694 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.31627084 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403245.34212864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60620134 PAW double counting = 60964.89686868 -59343.11628490 entropy T*S EENTRO = -0.00199717 eigenvalues EBANDS = -2488.22627137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75132417 eV energy without entropy = -415.74932700 energy(sigma->0) = -415.75065845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10974 total energy-change (2. order) :-0.4452322E-01 (-0.1661831E-03) number of electron 674.0000010 magnetization -0.0180417 augmentation part 200.1679584 magnetization 0.0091220 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.182862 electrons x Angstroem Tr[quadrupol] -14406.362752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000978 eV added-field ion interaction -16.819814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38071E-01 rms(broyden)= 0.38071E-01 rms(prec ) = 0.43667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4960 23.3567 9.9275 3.0061 3.0061 1.9206 1.9206 2.1922 1.6075 1.6075 1.1781 1.1781 1.0200 1.0200 0.9232 0.9232 0.7757 0.7757 0.6544 0.6544 0.5600 0.5600 0.6472 0.5908 0.5908 0.4992 0.1177 0.3775 0.3700 0.3304 0.3089 0.3089 0.2973 0.2806 0.2722 0.2486 0.2486 0.2387 0.2417 0.2034 0.1856 0.1890 0.1706 0.1694 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.83151156 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403240.48293044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.55814825 PAW double counting = 60970.99452602 -59349.26338640 entropy T*S EENTRO = -0.00204238 eigenvalues EBANDS = -2492.54769105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79584739 eV energy without entropy = -415.79380501 energy(sigma->0) = -415.79516660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11400 total energy-change (2. order) :-0.4190693E-01 (-0.2029052E-03) number of electron 674.0000010 magnetization -0.0772076 augmentation part 200.1638573 magnetization -0.0535003 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.192092 electrons x Angstroem Tr[quadrupol] -14406.316427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001079 eV added-field ion interaction -18.241933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25543E-01 rms(broyden)= 0.25542E-01 rms(prec ) = 0.27773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 23.7215 8.2692 2.7429 1.7826 1.7826 2.0162 2.0162 1.6531 1.6531 1.1019 1.1019 0.9218 0.9218 0.9084 0.6523 0.6523 0.6342 0.6342 0.5754 0.5754 0.4895 0.3932 0.3633 0.3633 0.1703 0.1703 0.1680 0.1694 0.1847 0.1895 0.2039 0.3037 0.3037 0.3051 0.2753 0.2383 0.2415 0.2574 0.2532 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.40929119 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403242.85681316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54665665 PAW double counting = 60973.35650591 -59351.62719061 entropy T*S EENTRO = -0.00190860 eigenvalues EBANDS = -2488.78031275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83775432 eV energy without entropy = -415.83584572 energy(sigma->0) = -415.83711812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12339 total energy-change (2. order) : 0.3369262E-01 (-0.3086904E-03) number of electron 674.0000010 magnetization -0.0033828 augmentation part 200.1536506 magnetization 0.0286896 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.233158 electrons x Angstroem Tr[quadrupol] -14406.738814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001590 eV added-field ion interaction -23.533029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16547E-01 rms(broyden)= 0.16545E-01 rms(prec ) = 0.19472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 23.5060 9.2654 2.8682 2.2613 2.2613 1.7840 1.7840 1.6514 1.6514 1.1398 1.1398 0.9183 0.9183 0.9631 0.6736 0.6736 0.6616 0.6616 0.6024 0.6024 0.4853 0.3974 0.3749 0.3749 0.1718 0.1718 0.1684 0.1694 0.1847 0.1897 0.2038 0.3234 0.3234 0.3006 0.3006 0.2755 0.2384 0.2547 0.2489 0.2489 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.11768446 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403258.96513763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.65351820 PAW double counting = 60967.81020492 -59346.01277097 entropy T*S EENTRO = -0.00180143 eigenvalues EBANDS = -2467.52177627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80406169 eV energy without entropy = -415.80226026 energy(sigma->0) = -415.80346122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10910 total energy-change (2. order) :-0.2375275E-01 (-0.7032908E-04) number of electron 674.0000010 magnetization 0.0246618 augmentation part 200.1451331 magnetization 0.0383544 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.245058 electrons x Angstroem Tr[quadrupol] -14406.684413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001757 eV added-field ion interaction -25.465274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11851E-01 rms(broyden)= 0.11850E-01 rms(prec ) = 0.13926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 23.3666 9.8907 2.8522 1.8210 1.8210 2.1119 2.1119 1.6725 1.6725 1.4995 1.1173 1.1173 0.9222 0.9222 0.6633 0.6633 0.6387 0.6387 0.6097 0.5940 0.5940 0.4784 0.1409 0.3930 0.3743 0.3743 0.1678 0.1703 0.1694 0.1851 0.1892 0.2036 0.3219 0.3127 0.2989 0.2989 0.2731 0.2383 0.2412 0.2491 0.2491 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.18527302 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403261.31796032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.64400796 PAW double counting = 60967.03994330 -59345.21942035 entropy T*S EENTRO = -0.00194699 eigenvalues EBANDS = -2463.27372811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82781445 eV energy without entropy = -415.82586746 energy(sigma->0) = -415.82716545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.3214831E-01 (-0.6139459E-04) number of electron 674.0000010 magnetization 0.0412473 augmentation part 200.1417527 magnetization 0.0509780 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.253467 electrons x Angstroem Tr[quadrupol] -14406.652977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001880 eV added-field ion interaction -27.095310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66903E-02 rms(broyden)= 0.66893E-02 rms(prec ) = 0.80224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 23.2846 10.7076 2.9088 1.8085 1.8085 2.2863 2.2863 1.6557 1.6557 1.6448 1.1233 1.1233 0.9186 0.9186 0.6679 0.6679 0.6493 0.6493 0.6502 0.6502 0.6181 0.5228 0.4652 0.1247 0.3907 0.3717 0.3717 0.1682 0.1704 0.1694 0.1851 0.1892 0.2036 0.3152 0.3152 0.2991 0.2991 0.2727 0.2383 0.2412 0.2446 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.55511364 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403262.78789033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61925059 PAW double counting = 60966.30546810 -59344.47862383 entropy T*S EENTRO = -0.00187345 eigenvalues EBANDS = -2460.18742452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85996275 eV energy without entropy = -415.85808931 energy(sigma->0) = -415.85933827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.3143836E-01 (-0.4430916E-04) number of electron 674.0000010 magnetization 0.0112733 augmentation part 200.1402950 magnetization 0.0135344 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.257918 electrons x Angstroem Tr[quadrupol] -14406.707455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001946 eV added-field ion interaction -26.032112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62854E-02 rms(broyden)= 0.62848E-02 rms(prec ) = 0.83922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 23.3265 11.5133 3.0140 1.7969 1.7969 2.3592 2.3592 1.7039 1.7039 1.6888 1.1379 1.1379 0.9197 0.9197 0.8815 0.6691 0.6691 0.7334 0.6583 0.6583 0.5942 0.5942 0.4790 0.1277 0.3917 0.3747 0.3747 0.3424 0.1682 0.1704 0.1694 0.1851 0.1892 0.2036 0.3155 0.3142 0.2975 0.2833 0.2705 0.2384 0.2487 0.2487 0.2452 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.61824509 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403263.37983687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.59195767 PAW double counting = 60964.55056102 -59342.71083176 entropy T*S EENTRO = -0.00187956 eigenvalues EBANDS = -2460.67563374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89140111 eV energy without entropy = -415.88952155 energy(sigma->0) = -415.89077459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9851 total energy-change (2. order) :-0.2470066E-01 (-0.1927081E-04) number of electron 674.0000010 magnetization 0.0720780 augmentation part 200.1408460 magnetization 0.0749849 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.264079 electrons x Angstroem Tr[quadrupol] -14406.753981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002040 eV added-field ion interaction -25.866057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56857E-02 rms(broyden)= 0.56855E-02 rms(prec ) = 0.78991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2431 11.6296 11.6296 2.5997 2.3041 2.3041 1.5041 1.5041 1.5314 1.1276 1.1276 1.1397 0.9703 0.6709 0.6709 0.6810 0.6810 0.6462 0.5590 0.5590 0.5205 0.5205 0.3782 0.3730 0.1424 0.3404 0.1689 0.1694 0.1694 0.1889 0.2031 0.3103 0.3103 0.3019 0.2893 0.2758 0.2370 0.2502 0.2502 0.2444 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.78420637 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403264.13617704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.56926265 PAW double counting = 60963.04503014 -59341.20264305 entropy T*S EENTRO = -0.00186211 eigenvalues EBANDS = -2460.08993578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91610177 eV energy without entropy = -415.91423966 energy(sigma->0) = -415.91548107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9510 total energy-change (2. order) :-0.2027344E-02 (-0.7709073E-05) number of electron 674.0000010 magnetization 0.0394761 augmentation part 200.1412773 magnetization 0.0302813 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.267305 electrons x Angstroem Tr[quadrupol] -14406.799107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002090 eV added-field ion interaction -26.181975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48041E-02 rms(broyden)= 0.48038E-02 rms(prec ) = 0.51144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2439 11.7496 11.7496 3.0025 2.2608 2.2608 1.5034 1.5034 1.6812 1.1428 1.1428 1.1477 0.9956 0.6324 0.6324 0.7833 0.6947 0.6947 0.6285 0.5574 0.5574 0.5092 0.3859 0.3859 0.1321 0.3505 0.3445 0.1683 0.1693 0.1701 0.1890 0.2032 0.3152 0.3012 0.2930 0.2754 0.2683 0.2350 0.2497 0.2489 0.2449 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.46823864 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403265.40213599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57087153 PAW double counting = 60962.90287343 -59341.06348975 entropy T*S EENTRO = -0.00184909 eigenvalues EBANDS = -2458.50865492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91812911 eV energy without entropy = -415.91628002 energy(sigma->0) = -415.91751275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8140 total energy-change (2. order) :-0.5083227E-02 (-0.3874727E-05) number of electron 674.0000010 magnetization 0.0007211 augmentation part 200.1406940 magnetization -0.0033786 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.274796 electrons x Angstroem Tr[quadrupol] -14406.812195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002209 eV added-field ion interaction -27.735651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37899E-02 rms(broyden)= 0.37896E-02 rms(prec ) = 0.50249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 11.7711 11.7711 3.5725 2.2251 2.2251 1.5185 1.5185 1.8586 1.1333 1.1333 1.1645 1.0365 1.0365 0.6346 0.6346 0.6897 0.6897 0.6665 0.5601 0.5601 0.4791 0.4635 0.3985 0.1347 0.3704 0.3438 0.3385 0.1684 0.1701 0.1694 0.1890 0.2033 0.3191 0.2987 0.2987 0.2755 0.2347 0.2582 0.2510 0.2473 0.2449 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.91444343 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403267.05241238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.56938030 PAW double counting = 60961.95659249 -59340.11602753 entropy T*S EENTRO = -0.00186310 eigenvalues EBANDS = -2455.30934259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92321234 eV energy without entropy = -415.92134924 energy(sigma->0) = -415.92259130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7543 total energy-change (2. order) :-0.2258717E-02 (-0.2784560E-05) number of electron 674.0000010 magnetization -0.0148480 augmentation part 200.1409904 magnetization -0.0112965 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.280916 electrons x Angstroem Tr[quadrupol] -14406.830530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002309 eV added-field ion interaction -29.191506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21998E-02 rms(broyden)= 0.21994E-02 rms(prec ) = 0.28822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 11.8386 11.8386 3.9315 2.2276 2.2276 1.9880 1.5382 1.5382 1.1359 1.1359 1.1979 1.1979 1.0491 0.6591 0.6591 0.7227 0.6803 0.6803 0.5605 0.5605 0.5240 0.5240 0.1242 0.3925 0.3925 0.3593 0.1683 0.1702 0.1694 0.1890 0.3401 0.2034 0.3169 0.3169 0.3007 0.2926 0.2761 0.2303 0.2574 0.2525 0.2465 0.2446 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.45848922 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403268.52728741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.56946734 PAW double counting = 60961.43032779 -59339.59269498 entropy T*S EENTRO = -0.00184920 eigenvalues EBANDS = -2452.37794086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92547106 eV energy without entropy = -415.92362185 energy(sigma->0) = -415.92485465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7036 total energy-change (2. order) :-0.1308842E-02 (-0.1652238E-05) number of electron 674.0000010 magnetization -0.0158769 augmentation part 200.1412270 magnetization -0.0098886 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.284710 electrons x Angstroem Tr[quadrupol] -14406.867365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002371 eV added-field ion interaction -29.585775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15723E-02 rms(broyden)= 0.15719E-02 rms(prec ) = 0.18649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 12.0046 12.0046 4.1159 2.2030 2.2030 2.0677 1.5694 1.5694 1.2797 1.2797 1.1686 1.1686 1.0459 0.8530 0.6729 0.6729 0.6446 0.6446 0.5922 0.5922 0.5668 0.5392 0.4830 0.1208 0.3870 0.3870 0.3577 0.1683 0.1702 0.1693 0.1890 0.3400 0.2033 0.3083 0.3083 0.2971 0.2971 0.2761 0.2302 0.2574 0.2518 0.2463 0.2446 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.06415683 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403269.44796696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.56979617 PAW double counting = 60961.24951232 -59339.41294242 entropy T*S EENTRO = -0.00185092 eigenvalues EBANDS = -2451.06350196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92677990 eV energy without entropy = -415.92492898 energy(sigma->0) = -415.92616292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6776 total energy-change (2. order) :-0.8456677E-03 (-0.1135286E-05) number of electron 674.0000010 magnetization -0.0111069 augmentation part 200.1412808 magnetization -0.0058173 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.287224 electrons x Angstroem Tr[quadrupol] -14406.889163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002413 eV added-field ion interaction -29.846957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13162E-02 rms(broyden)= 0.13157E-02 rms(prec ) = 0.15887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 10.6878 8.9862 3.2141 2.3226 1.7047 1.7047 1.9239 1.9239 1.4567 1.0713 1.0713 0.8550 0.8550 0.7307 0.7307 0.6882 0.5541 0.5541 0.4998 0.4998 0.3970 0.3889 0.3889 0.1447 0.1699 0.1699 0.1682 0.1889 0.3521 0.3164 0.3164 0.3168 0.2925 0.2823 0.2782 0.2574 0.2406 0.2406 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.80293284 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403270.04757400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57032336 PAW double counting = 60961.25567605 -59339.41921226 entropy T*S EENTRO = -0.00186285 eigenvalues EBANDS = -2450.20392574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92762557 eV energy without entropy = -415.92576272 energy(sigma->0) = -415.92700462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) :-0.5057788E-03 (-0.7626114E-06) number of electron 674.0000010 magnetization -0.0104483 augmentation part 200.1414205 magnetization -0.0064567 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.288875 electrons x Angstroem Tr[quadrupol] -14406.952512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002441 eV added-field ion interaction -29.156687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82811E-03 rms(broyden)= 0.82742E-03 rms(prec ) = 0.92724E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 11.1534 8.5756 3.2609 2.2356 2.1567 2.1567 1.6921 1.6921 1.4571 1.1547 1.1547 0.8247 0.8247 0.7181 0.7181 0.6904 0.6904 0.5524 0.5524 0.4816 0.4816 0.1248 0.4065 0.4065 0.1702 0.1700 0.1679 0.1889 0.3667 0.3488 0.3211 0.3155 0.3155 0.2930 0.2817 0.2732 0.2386 0.2410 0.2512 0.2474 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.49317494 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403270.52664106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57097594 PAW double counting = 60961.39832536 -59339.56322871 entropy T*S EENTRO = -0.00185743 eigenvalues EBANDS = -2450.41489743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92813134 eV energy without entropy = -415.92627391 energy(sigma->0) = -415.92751220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5171 total energy-change (2. order) :-0.2053141E-03 (-0.3481840E-06) number of electron 674.0000010 magnetization -0.0030502 augmentation part 200.1414870 magnetization 0.0002765 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.290158 electrons x Angstroem Tr[quadrupol] -14406.965068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002463 eV added-field ion interaction -29.286188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66440E-03 rms(broyden)= 0.66360E-03 rms(prec ) = 0.72311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 11.0038 8.9390 3.2915 2.3449 2.3449 2.2392 1.6688 1.6688 1.4962 1.2816 1.1488 0.8255 0.8255 0.7162 0.7162 0.7830 0.7830 0.5568 0.5568 0.4787 0.4787 0.4411 0.1394 0.4005 0.1699 0.1699 0.1682 0.1889 0.3734 0.3591 0.3387 0.3153 0.3153 0.3093 0.2861 0.2821 0.2730 0.2349 0.2410 0.2521 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.36365255 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403270.81848106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57110289 PAW double counting = 60961.31889732 -59339.48333612 entropy T*S EENTRO = -0.00185734 eigenvalues EBANDS = -2449.99433193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92833666 eV energy without entropy = -415.92647931 energy(sigma->0) = -415.92771754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5878 total energy-change (2. order) :-0.9649934E-04 (-0.3087126E-06) number of electron 674.0000010 magnetization -0.0063504 augmentation part 200.1414601 magnetization -0.0048970 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.289504 electrons x Angstroem Tr[quadrupol] -14407.723119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002452 eV added-field ion interaction -14.536031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13462E-02 rms(broyden)= 0.13458E-02 rms(prec ) = 0.19348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 11.3517 8.7642 3.2265 2.4818 2.4818 1.6192 1.6192 2.0386 1.5046 1.5046 1.2398 0.9370 0.9370 0.7401 0.7401 0.7943 0.7943 0.6010 0.5748 0.5748 0.0374 0.4741 0.4741 0.4297 0.3947 0.3696 0.1677 0.1707 0.1696 0.1889 0.3385 0.3265 0.3128 0.3128 0.3034 0.2864 0.2789 0.2734 0.2349 0.2408 0.2463 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.11382024 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403271.08516026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57152867 PAW double counting = 60961.37492073 -59339.53905196 entropy T*S EENTRO = -0.00185555 eigenvalues EBANDS = -2464.47865207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92843316 eV energy without entropy = -415.92657761 energy(sigma->0) = -415.92781464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3582 total energy-change (2. order) :-0.5681125E-04 (-0.9146300E-07) number of electron 674.0000010 magnetization -0.0048464 augmentation part 200.1415048 magnetization -0.0029282 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.289447 electrons x Angstroem Tr[quadrupol] -14408.073801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002451 eV added-field ion interaction -7.624348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64706E-03 rms(broyden)= 0.64624E-03 rms(prec ) = 0.86134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 11.4727 8.7675 3.3083 2.5460 2.5460 1.6233 1.6233 1.9509 1.9509 1.5356 1.2464 0.9327 0.9327 0.7397 0.7397 0.8054 0.8054 0.6647 0.5731 0.5731 0.0510 0.5041 0.5041 0.4403 0.3893 0.3893 0.3792 0.1677 0.1707 0.1696 0.1889 0.3328 0.3260 0.3120 0.3120 0.3006 0.2865 0.2792 0.2736 0.2344 0.2408 0.2490 0.2461 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.02550496 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403271.05476012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57110459 PAW double counting = 60961.35263198 -59339.51639095 entropy T*S EENTRO = -0.00185670 eigenvalues EBANDS = -2471.42074076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92848997 eV energy without entropy = -415.92663326 energy(sigma->0) = -415.92787107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4240 total energy-change (2. order) :-0.2257170E-04 (-0.1113201E-06) number of electron 674.0000010 magnetization 0.0000206 augmentation part 200.1414969 magnetization 0.0015283 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.289734 electrons x Angstroem Tr[quadrupol] -14408.247065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002456 eV added-field ion interaction -4.174096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65461E-03 rms(broyden)= 0.65376E-03 rms(prec ) = 0.86537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 10.8986 2.9557 2.9557 2.6638 2.1986 2.1986 1.4929 1.4929 1.4659 1.4659 1.1484 0.9422 0.9422 0.9613 0.6622 0.6622 0.7719 0.6799 0.0251 0.5989 0.5620 0.4136 0.3981 0.3746 0.1674 0.1695 0.1888 0.3579 0.3290 0.3290 0.3044 0.3044 0.2799 0.2741 0.2280 0.2280 0.2500 0.2500 0.2423 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47575154 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403270.98690163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57077965 PAW double counting = 60961.38747037 -59339.55108535 entropy T*S EENTRO = -0.00185796 eigenvalues EBANDS = -2474.93868621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92851254 eV energy without entropy = -415.92665459 energy(sigma->0) = -415.92789322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.4749248E-04 (-0.1202558E-06) number of electron 674.0000010 magnetization 0.0029204 augmentation part 200.1414480 magnetization 0.0032783 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.290749 electrons x Angstroem Tr[quadrupol] -14408.301191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002473 eV added-field ion interaction -3.321225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94869E-03 rms(broyden)= 0.94813E-03 rms(prec ) = 0.13639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 10.9541 3.3247 3.3247 2.7337 2.3519 1.5619 1.5619 1.8952 1.4789 1.4789 1.2520 0.9149 0.9149 0.9712 0.6648 0.6648 0.8565 0.7104 0.0208 0.6347 0.5728 0.4788 0.3964 0.3964 0.3778 0.1674 0.1695 0.1888 0.3448 0.3270 0.3218 0.2182 0.2255 0.3055 0.3035 0.2805 0.2742 0.2501 0.2501 0.2414 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.32860506 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403271.15151760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57107604 PAW double counting = 60961.41698616 -59339.58063480 entropy T*S EENTRO = -0.00186021 eigenvalues EBANDS = -2475.62723173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92856003 eV energy without entropy = -415.92669982 energy(sigma->0) = -415.92793996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) :-0.2231320E-04 (-0.6738278E-07) number of electron 674.0000010 magnetization 0.0002904 augmentation part 200.1414317 magnetization -0.0000377 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.291321 electrons x Angstroem Tr[quadrupol] -14408.307384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002483 eV added-field ion interaction -3.327761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89432E-03 rms(broyden)= 0.89374E-03 rms(prec ) = 0.12949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0994 10.9548 3.6852 3.6852 2.7928 2.4032 1.5386 1.5386 1.8449 1.5502 1.5502 1.3020 0.9166 0.9166 0.9521 0.9521 0.6580 0.6580 0.7426 0.6638 0.0217 0.6037 0.5676 0.4043 0.4043 0.3998 0.3775 0.1695 0.1674 0.1888 0.2117 0.3403 0.3278 0.3087 0.3087 0.2267 0.3036 0.2806 0.2744 0.2401 0.2417 0.2502 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.32205981 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403271.23904058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57122394 PAW double counting = 60961.43203627 -59339.59568701 entropy T*S EENTRO = -0.00185958 eigenvalues EBANDS = -2475.53333223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92858235 eV energy without entropy = -415.92672276 energy(sigma->0) = -415.92796249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2814 total energy-change (2. order) :-0.3775895E-04 (-0.2125357E-07) number of electron 674.0000010 magnetization 0.0006688 augmentation part 200.1414673 magnetization 0.0008760 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.291819 electrons x Angstroem Tr[quadrupol] -14408.314323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002491 eV added-field ion interaction -3.333448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58154E-03 rms(broyden)= 0.58064E-03 rms(prec ) = 0.84107E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 10.9962 3.7293 3.7293 2.6685 2.4109 1.5478 1.5478 1.8863 1.6402 1.6402 1.3925 0.9337 0.9337 0.9545 0.9545 0.6660 0.6660 0.7542 0.0263 0.6763 0.6450 0.5775 0.4553 0.4287 0.3994 0.1695 0.1670 0.3829 0.3650 0.1888 0.2087 0.3338 0.3240 0.2286 0.3104 0.3046 0.2965 0.2812 0.2742 0.2400 0.2417 0.2496 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31636441 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403271.32302205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57125864 PAW double counting = 60961.40816946 -59339.57196164 entropy T*S EENTRO = -0.00185798 eigenvalues EBANDS = -2475.44358799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92862011 eV energy without entropy = -415.92676212 energy(sigma->0) = -415.92800078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2924 total energy-change (2. order) :-0.2062033E-04 (-0.2600167E-07) number of electron 674.0000010 magnetization -0.0008045 augmentation part 200.1414625 magnetization -0.0007534 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.292234 electrons x Angstroem Tr[quadrupol] -14408.274791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002498 eV added-field ion interaction -4.210112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38504E-03 rms(broyden)= 0.38369E-03 rms(prec ) = 0.55388E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1017 11.1406 3.7823 3.7823 2.9118 2.5304 1.5546 1.5546 1.8111 1.8111 1.5572 1.5572 0.9718 0.9718 0.9712 0.9055 0.6482 0.6482 0.8219 0.7500 0.0256 0.6823 0.5721 0.5721 0.4110 0.4110 0.3901 0.3901 0.1693 0.1671 0.1887 0.2087 0.2183 0.3431 0.3231 0.3231 0.3129 0.3045 0.2306 0.2796 0.2742 0.2418 0.2495 0.2495 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.43969295 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403271.38559476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57130968 PAW double counting = 60961.40122584 -59339.56503356 entropy T*S EENTRO = -0.00185724 eigenvalues EBANDS = -2474.50440067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92864073 eV energy without entropy = -415.92678348 energy(sigma->0) = -415.92802165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2873 total energy-change (2. order) :-0.2021807E-04 (-0.2379949E-07) number of electron 674.0000010 magnetization -0.0003765 augmentation part 200.1414735 magnetization -0.0000905 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.292694 electrons x Angstroem Tr[quadrupol] -14408.235207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002506 eV added-field ion interaction -5.090031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27289E-03 rms(broyden)= 0.27099E-03 rms(prec ) = 0.38653E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1864 11.0754 5.9825 4.3292 3.0361 2.4293 1.8759 1.8759 1.6067 1.6067 0.9719 0.9719 0.7060 0.7060 0.8992 0.0235 0.5940 0.5940 0.7097 0.6847 0.6269 0.5513 0.4938 0.4492 0.1669 0.1696 0.1875 0.2088 0.3683 0.3683 0.3492 0.3313 0.3313 0.3358 0.3015 0.2774 0.2723 0.2390 0.2519 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.55976613 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403271.43957529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57128605 PAW double counting = 60961.38552415 -59339.54934468 entropy T*S EENTRO = -0.00185805 eigenvalues EBANDS = -2473.57047629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92866094 eV energy without entropy = -415.92680289 energy(sigma->0) = -415.92804159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2884 total energy-change (2. order) :-0.1014772E-04 (-0.2246481E-07) number of electron 674.0000010 magnetization -0.0004032 augmentation part 200.1414680 magnetization -0.0002630 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.293056 electrons x Angstroem Tr[quadrupol] -14408.194583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002512 eV added-field ion interaction -5.970681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14004E-03 rms(broyden)= 0.13628E-03 rms(prec ) = 0.19401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 11.0770 6.4175 4.3132 3.2209 2.3836 1.8699 1.8699 1.6211 1.6211 1.0144 1.0144 0.9085 0.7304 0.7304 0.7984 0.0220 0.7083 0.5953 0.5953 0.6444 0.5927 0.4676 0.4676 0.3988 0.1764 0.1669 0.1697 0.3723 0.2082 0.3551 0.3410 0.3318 0.3318 0.3179 0.3015 0.2764 0.2725 0.2390 0.2520 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.67910966 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403271.48599356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57131043 PAW double counting = 60961.38039497 -59339.54418613 entropy T*S EENTRO = -0.00185809 eigenvalues EBANDS = -2472.64346542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92867109 eV energy without entropy = -415.92681300 energy(sigma->0) = -415.92805173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2438 total energy-change (2. order) :-0.5610535E-05 (-0.6697361E-08) number of electron 674.0000010 magnetization -0.0004032 augmentation part 200.1414680 magnetization -0.0002630 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.293198 electrons x Angstroem Tr[quadrupol] -14408.151047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002515 eV added-field ion interaction -6.848378 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80141111 Ewald energy TEWEN = 353303.16538373 -Hartree energ DENC = -403271.49061324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57128750 PAW double counting = 60961.38765918 -59339.55149773 entropy T*S EENTRO = -0.00185766 eigenvalues EBANDS = -2471.76108289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92867670 eV energy without entropy = -415.92681904 energy(sigma->0) = -415.92805748 -------------------------------------------------------------------------------------------------------- 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 -73.7754 2 -73.7650 3 -73.7693 4 -73.7761 5 -73.7755 6 -73.7770 7 -73.7738 8 -73.7790 9 -73.7824 10 -73.7645 11 -73.7747 12 -73.7628 13 -73.7785 14 -73.7720 15 -73.7798 16 -73.7702 17 -74.2879 18 -74.3000 19 -74.2854 20 -74.2886 21 -74.2850 22 -74.2979 23 -74.2861 24 -74.3065 25 -74.2924 26 -74.2871 27 -74.2921 28 -74.2869 29 -74.2983 30 -74.2939 31 -74.2936 32 -74.3006 33 -74.3132 34 -74.2875 35 -74.3145 36 -74.2940 37 -74.2835 38 -74.2778 39 -74.2880 40 -74.2896 41 -74.2910 42 -74.2884 43 -74.2936 44 -74.2894 45 -74.2778 46 -74.2888 47 -74.3131 48 -74.2796 49 -73.7975 50 -73.7533 51 -73.8043 52 -73.7687 53 -73.8260 54 -73.7483 55 -73.7880 56 -73.7767 57 -73.7716 58 -73.7715 59 -73.7708 60 -73.7692 61 -73.7853 62 -73.8136 63 -73.7602 64 -73.7764 65 -38.5259 66 -39.3227 67 -39.3501 68 -39.9012 69 -76.0854 70 -76.1932 71 -76.5403 72 -76.9001 73 -95.1205 E-fermi : -0.1237 XC(G=0): -5.1448 alpha+bet : -5.3940 Fermi energy: -0.1237318154 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.7653 1.00000 2 -20.7540 1.00000 3 -20.6137 1.00000 4 -19.7382 1.00000 5 -11.3624 1.00000 6 -9.7240 1.00000 7 -8.9920 1.00000 8 -8.4284 1.00000 9 -8.3545 1.00000 10 -7.8863 1.00000 11 -7.8835 1.00000 12 -7.8816 1.00000 13 -7.8802 1.00000 14 -7.8777 1.00000 15 -7.8745 1.00000 16 -7.2648 1.00000 17 -7.2019 1.00000 18 -7.1058 1.00000 19 -6.9530 1.00000 20 -6.9517 1.00000 21 -6.9491 1.00000 22 -6.8118 1.00000 23 -6.8096 1.00000 24 -6.8090 1.00000 25 -6.8032 1.00000 26 -6.7950 1.00000 27 -6.7908 1.00000 28 -6.7881 1.00000 29 -6.7860 1.00000 30 -6.7855 1.00000 31 -6.5534 1.00000 32 -6.3502 1.00000 33 -6.3484 1.00000 34 -6.3465 1.00000 35 -6.1834 1.00000 36 -6.0637 1.00000 37 -6.0506 1.00000 38 -6.0493 1.00000 39 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0.00000 446 7.3640 0.00000 447 7.4141 0.00000 448 7.4910 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -22.7652 1.00000 2 -20.7540 1.00000 3 -20.6136 1.00000 4 -19.7380 1.00000 5 -11.3624 1.00000 6 -9.4812 1.00000 7 -8.9946 1.00000 8 -8.7927 1.00000 9 -8.4281 1.00000 10 -8.1874 1.00000 11 -8.1845 1.00000 12 -8.1167 1.00000 13 -7.4822 1.00000 14 -7.2988 1.00000 15 -7.2961 1.00000 16 -7.1690 1.00000 17 -7.1391 1.00000 18 -6.9921 1.00000 19 -6.9687 1.00000 20 -6.9615 1.00000 21 -6.9518 1.00000 22 -6.9455 1.00000 23 -6.7820 1.00000 24 -6.7799 1.00000 25 -6.7258 1.00000 26 -6.6244 1.00000 27 -6.6234 1.00000 28 -6.5867 1.00000 29 -6.5613 1.00000 30 -6.5562 1.00000 31 -6.5525 1.00000 32 -6.4561 1.00000 33 -6.4528 1.00000 34 -6.4210 1.00000 35 -6.3426 1.00000 36 -6.3403 1.00000 37 -6.3327 1.00000 38 -6.2367 1.00000 39 -6.2259 1.00000 40 -6.2225 1.00000 41 -6.1979 1.00000 42 -6.1960 1.00000 43 -6.1693 1.00000 44 -6.0881 1.00000 45 -6.0804 1.00000 46 -6.0705 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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) -37.70811 E6 (eV) : -19.9391 E8 (eV) : -17.7690 % 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 388896.92440388178.74055************ -474.79518 -153.83628 53.44229 Hartree399187.99490398627.45047************ -308.12276 -144.12200 60.73775 E(xc) -2989.69446 -2990.18646 -3008.59446 -0.73104 -0.11434 -0.01520 Local ************************806135.45975 761.97029 293.03084 -121.21676 n-local 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-.119E+02 -.640E-04 -.587E-04 0.146E-02 ----------------------------------------------------------------------------------------------- -.601E+02 -.210E+02 -.558E+01 0.341E-12 -.121E-12 0.398E-10 0.601E+02 0.210E+02 0.599E+01 0.104E-03 -.635E-03 -.408E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00191 6.36636 0.01986 0.002912 -0.002961 -0.004975 9.61863 8.76672 0.01550 0.001640 -0.002159 0.006696 8.23262 6.36704 0.01960 -0.000929 -0.002479 -0.016748 6.84456 8.76731 0.02594 0.000273 -0.001575 -0.007675 12.38693 3.96478 0.02102 0.005675 -0.001901 -0.004183 11.00391 1.56247 0.03026 0.001364 -0.001453 0.000999 9.61811 3.96462 0.02264 -0.000564 -0.002712 -0.012758 2.68910 1.56528 0.02151 -0.001805 0.002369 0.002290 15.15980 8.76657 0.03040 0.003930 -0.002493 -0.001476 13.77179 6.36769 0.01650 0.003610 -0.001876 -0.002687 12.38720 8.76597 0.02221 0.003137 -0.001616 0.004839 5.45877 6.36679 0.01608 0.002336 -0.003319 -0.007988 8.23094 1.56227 0.02645 0.001894 0.000910 -0.002755 6.84686 3.96355 0.02010 -0.001377 0.000508 -0.007012 5.45995 1.56331 0.02608 0.001684 -0.001607 -0.004275 4.07330 3.96391 0.01719 0.001858 0.001441 -0.011653 12.38785 7.16150 2.31768 0.003216 -0.002970 -0.006104 11.00407 4.75800 2.31736 0.003183 -0.002120 -0.019991 9.61889 7.16446 2.31393 0.001388 -0.003790 -0.009873 13.77390 4.76051 2.30785 0.003833 -0.000707 -0.002071 11.00386 9.56083 2.32314 0.002341 0.001708 -0.002801 4.07839 2.36215 2.32105 -0.003986 0.001474 -0.016636 8.23536 9.56603 2.31455 -0.004556 0.001727 -0.011319 12.39380 2.35809 2.32210 -0.002187 0.009396 0.003518 8.23272 4.76030 2.31106 -0.004454 -0.000786 -0.010642 6.84377 7.16167 2.31231 0.002226 -0.001694 -0.005135 5.45915 4.75895 2.30686 0.000046 0.004157 -0.011394 15.16007 7.15945 2.31599 0.001810 -0.000461 -0.005498 9.61940 2.35572 2.32100 -0.003958 0.007227 -0.003384 13.77321 9.56087 2.32624 0.004712 -0.000516 -0.004709 6.84593 2.35922 2.32195 0.003992 0.003350 -0.009123 16.54736 9.55594 2.33363 0.001043 0.001357 -0.006144 5.46183 3.15350 4.57502 0.003513 0.002190 -0.008260 4.06922 5.55325 4.55327 0.001105 0.005741 0.003400 2.68517 3.15299 4.57509 0.002603 0.003994 0.004127 12.38444 5.55121 4.56914 0.003525 0.002024 -0.010141 6.84601 0.75632 4.58688 0.005019 0.005120 -0.004804 11.00241 7.95751 4.58100 0.002241 0.004113 -0.013042 4.07357 0.75935 4.58253 -0.000886 -0.003492 -0.008435 13.77420 7.96247 4.57647 -0.000274 -0.000777 -0.003159 9.62320 5.55380 4.56425 -0.002219 -0.004024 -0.014450 8.24134 3.15125 4.56954 -0.016861 0.006412 -0.004244 6.84684 5.55675 4.55340 -0.005896 -0.008664 -0.010995 11.00702 3.14553 4.57797 -0.005876 0.012546 -0.005452 8.23116 7.97324 4.56068 0.002556 0.006866 -0.020779 1.30119 0.75586 4.58666 -0.000212 0.000789 -0.013144 5.45961 7.95331 4.58780 0.002629 -0.001492 -0.012199 9.61926 0.75271 4.59021 -0.005738 0.006136 -0.005864 6.84742 3.93992 6.83960 -0.026213 0.006550 -0.036230 5.45513 1.54348 6.88637 0.011139 0.012233 -0.018571 4.05170 3.94338 6.84499 0.024893 -0.007092 -0.024798 8.23167 1.54801 6.88811 -0.000028 0.002796 -0.026910 5.45647 6.35239 6.84321 -0.008466 0.008719 -0.030384 15.15452 8.75462 6.89197 0.000717 0.002073 -0.012720 13.75521 6.36021 6.84215 -0.003740 0.003517 -0.004923 12.38518 8.75531 6.88695 0.000625 0.011284 -0.013873 2.68022 1.54614 6.88635 0.006011 0.003434 -0.018931 12.37975 3.95031 6.87821 -0.006111 0.004684 -0.017500 10.99996 1.54865 6.89308 -0.005342 0.008650 -0.025229 9.62696 3.94753 6.86868 0.032638 -0.006728 -0.114775 9.61758 8.75910 6.88129 -0.006749 -0.009591 -0.021588 8.24658 6.37602 6.81738 0.009012 0.054203 -0.119870 6.84699 8.75864 6.88539 0.000451 -0.009305 -0.022007 11.00319 6.35575 6.87875 -0.014631 -0.010097 -0.031747 8.24514 3.85704 9.47510 -1.080281 2.804654 -0.199005 8.16449 5.43118 8.70752 0.065149 -0.091569 0.213531 5.55368 4.85775 9.56461 -0.324150 0.219821 -0.096378 4.71317 6.17191 9.54366 -0.122059 -0.290671 -0.042363 7.75185 4.87599 9.43665 0.797917 -1.492501 -1.238155 4.69464 5.23783 9.23770 0.449234 0.232981 0.296158 8.66046 3.33808 10.84006 -2.149452 0.775272 2.757224 6.31703 4.62619 11.44849 1.699753 -1.249814 0.737738 7.77148 4.35552 11.65349 0.630167 -1.017410 -1.570587 ----------------------------------------------------------------------------------- total drift: -0.000240 0.000088 0.005103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.6367878550 eV energy without entropy= -453.6349301910 energy(sigma->0) = -453.63616863 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 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 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 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 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.199 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 7.838 45 0.366 0.273 7.202 7.841 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.193 7.833 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 7.793 53 0.365 0.216 7.210 7.790 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.376 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.792 60 0.376 0.216 7.212 7.803 61 0.376 0.216 7.201 7.793 62 0.384 0.227 7.221 7.832 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.203 7.793 65 0.991 0.583 0.290 1.864 66 1.161 0.677 0.332 2.170 67 1.139 0.629 0.339 2.107 68 1.168 0.617 0.345 2.130 69 0.151 0.631 0.000 0.782 70 0.148 0.637 0.000 0.785 71 0.156 0.615 0.000 0.771 72 0.156 0.618 0.000 0.774 73 0.533 0.665 0.083 1.282 -------------------------------------------------- tot 29.29 21.28 462.25 512.82 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 -0.000 0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 -0.000 0.000 -0.000 71 0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6273.860 User time (sec): 4972.595 System time (sec): 1301.265 Elapsed time (sec): 6280.276 Maximum memory used (kb): 205236. Average memory used (kb): N/A Minor page faults: 653327 Major page faults: 8 Voluntary context switches: 3070