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 2024.09.30 06:32:33 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 12 2.77 7 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 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.80 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 27 2.77 18 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.80 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.77 35 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 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 46 2.77 18 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 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 20 2.77 40 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 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 11 2.80 13 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 48 2.77 26 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- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 49 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78 40 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 44 2.77 34 2.77 38 2.77 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 45 2.77 19 2.77 41 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 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 62 2.77 38 2.77 43 2.77 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 33 2.78 43 2.78 49 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.328 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 62 2.77 47 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78 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 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 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 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.411 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.78 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.78 55 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 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 58 2.77 36 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.236- 58 2.76 59 2.76 64 2.77 52 2.77 49 2.78 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.22 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 60 2.79 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.76 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 41 2.81 36 2.81 65 0.560 0.382 0.336- 71 1.09 69 1.55 73 1.85 66 2.03 66 0.460 0.573 0.305- 69 1.03 65 2.03 62 2.22 67 0.247 0.510 0.329- 70 0.99 68 1.55 68 0.102 0.643 0.329- 70 0.98 67 1.55 69 0.424 0.520 0.324- 66 1.03 65 1.55 70 0.150 0.546 0.318- 68 0.98 67 0.99 71 0.596 0.339 0.370- 65 1.09 72 0.349 0.459 0.399- 73 0.465 0.482 0.387- 65 1.85 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660873710 0.662989610 0.000656000 0.411108070 0.913015120 0.000556150 0.410993980 0.663105410 0.000575900 0.160834210 0.913073750 0.000847420 0.910898730 0.412897330 0.000706550 0.911192240 0.162724260 0.001044320 0.661073260 0.412879910 0.000704260 0.160992890 0.163099380 0.000717530 0.910935720 0.912999850 0.001038310 0.910669670 0.663142330 0.000546230 0.660859570 0.912962270 0.000796430 0.160898660 0.663040350 0.000499290 0.661061780 0.162743840 0.000892780 0.411141430 0.412817140 0.000649560 0.411105460 0.162780860 0.000852600 0.161005640 0.412863720 0.000513240 0.744468280 0.745828970 0.079735010 0.744741900 0.495536850 0.079688760 0.494471090 0.746156250 0.079612380 0.994555300 0.495805360 0.079440360 0.494608770 0.995805960 0.079952700 0.244777470 0.245991910 0.079787450 0.244584260 0.996321010 0.079620940 0.995024740 0.245698030 0.079947750 0.494606990 0.495805330 0.079517250 0.244433310 0.745864340 0.079588220 0.244534040 0.495723810 0.079342460 0.994616280 0.745653210 0.079693990 0.744892760 0.245449040 0.079879660 0.744485180 0.995768810 0.080047340 0.494619330 0.245739930 0.079864050 0.994927550 0.995247380 0.080300990 0.328381110 0.328482050 0.157340970 0.077866070 0.578477920 0.156736970 0.077998760 0.328456410 0.157479350 0.827947720 0.578198590 0.157202580 0.578118060 0.078859390 0.157828860 0.578034340 0.828793960 0.157598660 0.327912190 0.078984880 0.157665380 0.827761230 0.829243470 0.157497370 0.578512210 0.578495500 0.157137920 0.578935370 0.328348520 0.157281640 0.328202820 0.578631140 0.156811510 0.828655960 0.327917630 0.157561880 0.327502000 0.829954260 0.157046810 0.078006610 0.078693750 0.157784460 0.078349900 0.828207100 0.157889970 0.828317000 0.078494550 0.157946700 0.412474240 0.410337120 0.235494920 0.411733510 0.161021850 0.236905330 0.160590550 0.410534320 0.235488440 0.661761340 0.161382920 0.237007010 0.161320150 0.661360230 0.235573340 0.910976980 0.911836010 0.237135110 0.909374030 0.662424890 0.235476340 0.661044180 0.912041000 0.236950930 0.161300120 0.161034210 0.236905020 0.910754080 0.411490490 0.236643760 0.911295430 0.161485980 0.237106610 0.662322090 0.411233550 0.236368740 0.411338060 0.912031870 0.236703880 0.411825740 0.663533930 0.234998440 0.161595940 0.911970070 0.236823430 0.661354490 0.661785950 0.236626860 0.560387720 0.382248600 0.335533210 0.460111330 0.572949030 0.305156360 0.246786490 0.509592580 0.329105550 0.102097370 0.643024290 0.329013160 0.423962890 0.519588290 0.324478970 0.150399220 0.546428340 0.318276770 0.596389430 0.338968430 0.369712410 0.349381220 0.458704790 0.398765980 0.465093910 0.481540320 0.387103940 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 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) 0.66087371 0.66298961 0.00065600 0.41110807 0.91301512 0.00055615 0.41099398 0.66310541 0.00057590 0.16083421 0.91307375 0.00084742 0.91089873 0.41289733 0.00070655 0.91119224 0.16272426 0.00104432 0.66107326 0.41287991 0.00070426 0.16099289 0.16309938 0.00071753 0.91093572 0.91299985 0.00103831 0.91066967 0.66314233 0.00054623 0.66085957 0.91296227 0.00079643 0.16089866 0.66304035 0.00049929 0.66106178 0.16274384 0.00089278 0.41114143 0.41281714 0.00064956 0.41110546 0.16278086 0.00085260 0.16100564 0.41286372 0.00051324 0.74446828 0.74582897 0.07973501 0.74474190 0.49553685 0.07968876 0.49447109 0.74615625 0.07961238 0.99455530 0.49580536 0.07944036 0.49460877 0.99580596 0.07995270 0.24477747 0.24599191 0.07978745 0.24458426 0.99632101 0.07962094 0.99502474 0.24569803 0.07994775 0.49460699 0.49580533 0.07951725 0.24443331 0.74586434 0.07958822 0.24453404 0.49572381 0.07934246 0.99461628 0.74565321 0.07969399 0.74489276 0.24544904 0.07987966 0.74448518 0.99576881 0.08004734 0.49461933 0.24573993 0.07986405 0.99492755 0.99524738 0.08030099 0.32838111 0.32848205 0.15734097 0.07786607 0.57847792 0.15673697 0.07799876 0.32845641 0.15747935 0.82794772 0.57819859 0.15720258 0.57811806 0.07885939 0.15782886 0.57803434 0.82879396 0.15759866 0.32791219 0.07898488 0.15766538 0.82776123 0.82924347 0.15749737 0.57851221 0.57849550 0.15713792 0.57893537 0.32834852 0.15728164 0.32820282 0.57863114 0.15681151 0.82865596 0.32791763 0.15756188 0.32750200 0.82995426 0.15704681 0.07800661 0.07869375 0.15778446 0.07834990 0.82820710 0.15788997 0.82831700 0.07849455 0.15794670 0.41247424 0.41033712 0.23549492 0.41173351 0.16102185 0.23690533 0.16059055 0.41053432 0.23548844 0.66176134 0.16138292 0.23700701 0.16132015 0.66136023 0.23557334 0.91097698 0.91183601 0.23713511 0.90937403 0.66242489 0.23547634 0.66104418 0.91204100 0.23695093 0.16130012 0.16103421 0.23690502 0.91075408 0.41149049 0.23664376 0.91129543 0.16148598 0.23710661 0.66232209 0.41123355 0.23636874 0.41133806 0.91203187 0.23670388 0.41182574 0.66353393 0.23499844 0.16159594 0.91197007 0.23682343 0.66135449 0.66178595 0.23662686 0.56038772 0.38224860 0.33553321 0.46011133 0.57294903 0.30515636 0.24678649 0.50959258 0.32910555 0.10209737 0.64302429 0.32901316 0.42396289 0.51958829 0.32447897 0.15039922 0.54642834 0.31827677 0.59638943 0.33896843 0.36971241 0.34938122 0.45870479 0.39876598 0.46509391 0.48154032 0.38710394 position of ions in cartesian coordinates (Angst): 11.00228917 6.36571882 0.01905838 9.61916645 8.76634784 0.01615750 8.23253979 6.36683068 0.01673128 6.84473048 8.76691077 0.02461960 12.38791747 3.96444871 0.02052698 11.00434990 1.56240289 0.03034002 9.61803117 3.96428145 0.02046045 2.68904501 1.56600462 0.02084598 15.16062043 8.76620122 0.03016541 13.77259832 6.36718517 0.01586930 12.38784311 8.76584039 0.02313821 5.45939760 6.36620600 0.01450558 8.23128732 1.56259089 0.02593741 6.84671427 3.96367876 0.01887128 5.46025209 1.56294634 0.02477009 4.07374227 3.96412600 0.01491086 12.38830949 7.16110394 2.31649438 11.00386146 4.75791506 2.31515070 9.61843017 7.16424633 2.31293168 13.77500584 4.76049317 2.30793408 11.00387708 9.56126709 2.32281880 4.07746669 2.36190026 2.31801788 8.23473576 9.56621236 2.31318037 12.39375323 2.35907856 2.32267499 8.23212930 4.76049288 2.31016792 6.84466840 7.16144355 2.31222977 5.45914388 4.75971017 2.30508985 15.16070076 7.15941638 2.31530265 9.61918499 2.35668787 2.32069681 13.77402563 9.56091040 2.32556832 6.84604130 2.35948086 2.32024330 16.54776435 9.55590387 2.33293746 5.46165169 3.15393233 4.57113471 4.07005615 5.55427676 4.55358706 2.68554575 3.15368615 4.57515499 12.38458712 5.55159476 4.56711415 6.84668950 0.75717130 4.58530909 11.00298542 7.95769531 4.57862123 4.07337796 0.75837619 4.58055961 13.77417404 7.96201130 4.57567851 9.62076674 5.55444555 4.56523562 8.23878123 3.15265024 4.56941103 6.84636375 5.55574791 4.55575262 11.00501955 3.14851303 4.57755268 8.23179075 7.96883597 4.56258866 1.30108620 0.75558090 4.58401917 5.45978132 7.95206055 4.58708449 9.61859739 0.75366827 4.58873263 6.84774314 3.93986676 6.84169548 5.45746423 1.54605714 6.88267129 4.05622730 3.94176018 6.84150722 8.23149908 1.54952397 6.88562534 5.45475696 6.35007427 6.84397377 15.15462619 8.75502657 6.88934696 13.75425660 6.36029664 6.84115569 12.38478285 8.75699479 6.88399608 2.68100307 1.54617582 6.88266229 12.37851500 3.95094089 6.87507206 10.99862962 1.55051350 6.88851896 9.62275031 3.94847387 6.86708206 9.61626573 8.75690712 6.87681869 8.24413691 6.37094513 6.82727154 6.84705751 8.75631375 6.88029190 11.00094710 6.35416183 6.87458107 8.33193766 3.67017382 9.74804912 8.27732158 5.50119092 8.86552835 5.56099739 4.89287167 9.56131009 4.69651564 6.17402108 9.55862594 7.58074494 4.98884584 9.42689678 4.69655863 5.24655155 9.24670791 8.49116356 3.25461769 10.74103732 6.41636092 4.40427070 11.58511361 7.82584341 4.62352687 11.24630322 -------------------------------------------------------------------------------------------------------- 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 4615 (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) : 0.4225680E+04 (-0.2538392E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14391.054318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006154 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846865 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404333.06592066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74374649 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00125424 eigenvalues EBANDS = 2477.40267702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.68017611 eV energy without entropy = 4225.68143035 energy(sigma->0) = 4225.68059419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4328570E+04 (-0.3925905E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14391.054318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006154 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846865 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404333.06592066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74374649 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00084663 eigenvalues EBANDS = -1851.16922012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.88962016 eV energy without entropy = -102.89046679 energy(sigma->0) = -102.88990237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3228088E+03 (-0.3022907E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14391.054318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006154 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846865 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404333.06592066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74374649 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00694346 eigenvalues EBANDS = -2173.98410531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.69840852 eV energy without entropy = -425.70535198 energy(sigma->0) = -425.70072300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8560544E+01 (-0.8451475E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14391.054318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006154 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846865 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404333.06592066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74374649 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01054781 eigenvalues EBANDS = -2182.54825349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.25895234 eV energy without entropy = -434.26950016 energy(sigma->0) = -434.26246828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2985681E+00 (-0.2976810E+00) number of electron 674.0000009 magnetization 69.7827951 augmentation part 188.6769766 magnetization 54.6456538 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14391.054318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98429E+01 rms(broyden)= 0.98425E+01 rms(prec ) = 0.99117E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846865 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404333.06592066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74374649 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01065912 eigenvalues EBANDS = -2182.84693294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55752049 eV energy without entropy = -434.56817961 energy(sigma->0) = -434.56107353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9672 total energy-change (2. order) : 0.5681911E+02 (-0.1143552E+02) number of electron 674.0000010 magnetization 66.5712174 augmentation part 198.4794375 magnetization 47.9433874 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.115044 electrons x Angstroem Tr[quadrupol] -14381.941233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction 0.987742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67580E+01 rms(broyden)= 0.67578E+01 rms(prec ) = 0.69713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0511 1.0511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63966959 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403606.85280215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.86796239 PAW double counting = 51978.61794497 -50269.73333615 entropy T*S EENTRO = 0.00126206 eigenvalues EBANDS = -2771.36964364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.73840778 eV energy without entropy = -377.73966985 energy(sigma->0) = -377.73882847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10063 total energy-change (2. order) :-0.1432713E+03 (-0.1763709E+02) number of electron 674.0000009 magnetization 63.6933639 augmentation part 193.5797258 magnetization 52.7195929 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.158367 electrons x Angstroem Tr[quadrupol] -14402.457742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.136285 eV added-field ion interaction -50.729851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93750E+01 rms(broyden)= 0.93747E+01 rms(prec ) = 0.10858E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8519 1.3727 0.3310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.78617824 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404392.19043922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.93079488 PAW double counting = 56877.33451296 -55213.16749215 entropy T*S EENTRO = -0.00699012 eigenvalues EBANDS = -2018.78683506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -521.00973534 eV energy without entropy = -521.00274522 energy(sigma->0) = -521.00740530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) : 0.7516623E+02 (-0.8071661E+01) number of electron 674.0000010 magnetization 62.2810130 augmentation part 199.4942853 magnetization 49.1097505 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.198082 electrons x Angstroem Tr[quadrupol] -14396.256755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.141347 eV added-field ion interaction 71.337977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65751E+01 rms(broyden)= 0.65744E+01 rms(prec ) = 0.83316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7954 1.6465 0.4947 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.84894510 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403861.35655665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.81426250 PAW double counting = 59858.59476922 -58228.19764531 entropy T*S EENTRO = -0.00994484 eigenvalues EBANDS = -2567.62787310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84350794 eV energy without entropy = -445.83356310 energy(sigma->0) = -445.84019300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.2289489E+01 (-0.4207174E+01) number of electron 674.0000009 magnetization 60.0759977 augmentation part 200.1102931 magnetization 47.7309712 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.156320 electrons x Angstroem Tr[quadrupol] -14384.621891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.136027 eV added-field ion interaction -57.115363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68450E+01 rms(broyden)= 0.68446E+01 rms(prec ) = 0.95550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8021 2.0636 0.7202 0.2992 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.40092541 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403671.09027440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.83323598 PAW double counting = 60730.64631306 -59109.16888393 entropy T*S EENTRO = -0.00155240 eigenvalues EBANDS = -2622.84329547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.13299661 eV energy without entropy = -448.13144421 energy(sigma->0) = -448.13247915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10429 total energy-change (2. order) : 0.5267074E+02 (-0.4347581E+01) number of electron 674.0000010 magnetization 57.9738436 augmentation part 201.3146852 magnetization 40.1146277 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.068711 electrons x Angstroem Tr[quadrupol] -14396.912056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033413 eV added-field ion interaction 25.118785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43589E+01 rms(broyden)= 0.43585E+01 rms(prec ) = 0.51724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 2.2645 0.7699 0.3615 0.2621 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.73768602 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403888.50596804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.54449564 PAW double counting = 61704.91457143 -60091.92776628 entropy T*S EENTRO = 0.00418199 eigenvalues EBANDS = -2427.31999279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.46225689 eV energy without entropy = -395.46643888 energy(sigma->0) = -395.46365089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9617 total energy-change (2. order) : 0.1870511E+02 (-0.7899302E+00) number of electron 674.0000010 magnetization 57.0205811 augmentation part 201.0439515 magnetization 41.6216253 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.148429 electrons x Angstroem Tr[quadrupol] -14397.080770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000645 eV added-field ion interaction 3.045788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26390E+01 rms(broyden)= 0.26389E+01 rms(prec ) = 0.29657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7117 1.9766 0.8048 0.8048 0.2879 0.2879 0.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.69745836 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403952.35953785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.73195827 PAW double counting = 62268.24645827 -60658.52181300 entropy T*S EENTRO = 0.00565951 eigenvalues EBANDS = -2319.64786479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.75714609 eV energy without entropy = -376.76280560 energy(sigma->0) = -376.75903260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) : 0.1838404E+01 (-0.5405658E+00) number of electron 674.0000010 magnetization 56.0546148 augmentation part 201.0084067 magnetization 40.9220073 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.058299 electrons x Angstroem Tr[quadrupol] -14395.128608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction 0.326600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21169E+01 rms(broyden)= 0.21168E+01 rms(prec ) = 0.24175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6664 1.8865 0.8775 0.8775 0.3844 0.2656 0.2656 0.1078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97881544 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403922.15393168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.89616119 PAW double counting = 61628.30183653 -60009.80095673 entropy T*S EENTRO = -0.01017143 eigenvalues EBANDS = -2355.22103081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.91874235 eV energy without entropy = -374.90857092 energy(sigma->0) = -374.91535187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10124 total energy-change (2. order) : 0.3042412E+00 (-0.2173364E+00) number of electron 674.0000010 magnetization 54.7643857 augmentation part 200.8404967 magnetization 38.6512263 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.085041 electrons x Angstroem Tr[quadrupol] -14394.641291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -1.237598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12961E+01 rms(broyden)= 0.12961E+01 rms(prec ) = 0.13597E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6634 1.9568 0.9179 0.9179 0.6370 0.2804 0.2804 0.1079 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41450534 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403917.23011902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.09744844 PAW double counting = 61528.08187992 -59907.61608656 entropy T*S EENTRO = -0.00292160 eigenvalues EBANDS = -2358.44974279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.61450114 eV energy without entropy = -374.61157954 energy(sigma->0) = -374.61352727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.2749437E+01 (-0.1029668E+00) number of electron 674.0000010 magnetization 53.0975498 augmentation part 200.8145259 magnetization 36.9657618 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.232911 electrons x Angstroem Tr[quadrupol] -14394.652665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001587 eV added-field ion interaction -3.389554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11264E+01 rms(broyden)= 0.11263E+01 rms(prec ) = 0.11974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6512 1.9977 0.9984 0.9984 0.6412 0.1079 0.3133 0.3133 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26117387 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403927.31374356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.63707583 PAW double counting = 61649.83868107 -60030.19107116 entropy T*S EENTRO = -0.01640651 eigenvalues EBANDS = -2345.67018282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.36393815 eV energy without entropy = -377.34753163 energy(sigma->0) = -377.35846931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.4195389E+01 (-0.9683039E-01) number of electron 674.0000010 magnetization 50.3603382 augmentation part 200.7301270 magnetization 34.0046793 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.265906 electrons x Angstroem Tr[quadrupol] -14395.005023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002068 eV added-field ion interaction -3.869724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11081E+01 rms(broyden)= 0.11081E+01 rms(prec ) = 0.12461E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6833 2.0093 1.1591 1.1591 0.6409 0.6409 0.3617 0.1079 0.2744 0.2744 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78052260 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403947.67480892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.14251317 PAW double counting = 61705.02124985 -60085.26320809 entropy T*S EENTRO = 0.00040672 eigenvalues EBANDS = -2326.65653759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.55932712 eV energy without entropy = -381.55973384 energy(sigma->0) = -381.55946269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11591 total energy-change (2. order) :-0.6132583E+01 (-0.2464595E+00) number of electron 674.0000010 magnetization 47.4302354 augmentation part 200.3783935 magnetization 31.8714883 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.118697 electrons x Angstroem Tr[quadrupol] -14395.912408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -1.727402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94881E+00 rms(broyden)= 0.94878E+00 rms(prec ) = 0.10009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7291 1.9830 1.3941 1.3941 0.9683 0.5843 0.5843 0.1079 0.2816 0.2816 0.2318 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92450052 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403987.49768007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.69253910 PAW double counting = 61630.55644845 -60008.80593183 entropy T*S EENTRO = 0.00300075 eigenvalues EBANDS = -2293.65532253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.69191048 eV energy without entropy = -387.69491123 energy(sigma->0) = -387.69291073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.4989612E+01 (-0.1492481E+00) number of electron 674.0000010 magnetization 45.8860564 augmentation part 200.1513793 magnetization 31.0780831 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.011070 electrons x Angstroem Tr[quadrupol] -14396.596724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.161100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79626E+00 rms(broyden)= 0.79623E+00 rms(prec ) = 0.83977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 1.9855 1.4066 1.4066 1.0823 0.5594 0.5594 0.1079 0.3740 0.2793 0.2793 0.2428 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49121076 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404016.24449190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.61703185 PAW double counting = 61536.84621257 -59913.39773563 entropy T*S EENTRO = -0.00090534 eigenvalues EBANDS = -2270.08337942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.68152198 eV energy without entropy = -392.68061664 energy(sigma->0) = -392.68122020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10244 total energy-change (2. order) :-0.1220909E+01 (-0.3229117E-01) number of electron 674.0000010 magnetization 43.3984911 augmentation part 200.1076445 magnetization 28.8654637 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.043552 electrons x Angstroem Tr[quadrupol] -14396.739684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -0.633815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66127E+00 rms(broyden)= 0.66126E+00 rms(prec ) = 0.68381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7312 1.9908 1.9908 1.0367 1.0367 0.7519 0.7519 0.5655 0.1079 0.2794 0.2794 0.2819 0.2295 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01844409 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404022.43896524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.93080465 PAW double counting = 61513.22812050 -59889.45277542 entropy T*S EENTRO = -0.00359546 eigenvalues EBANDS = -2264.27499948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.90243122 eV energy without entropy = -393.89883576 energy(sigma->0) = -393.90123273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11187 total energy-change (2. order) :-0.2684954E+01 (-0.6074538E-01) number of electron 674.0000010 magnetization 40.6201253 augmentation part 200.1083486 magnetization 26.9131705 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.094391 electrons x Angstroem Tr[quadrupol] -14396.853152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction -0.810415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63211E+00 rms(broyden)= 0.63210E+00 rms(prec ) = 0.65908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7415 2.2147 2.2147 0.9032 0.9032 0.9250 0.9250 0.5767 0.1079 0.3656 0.2811 0.2811 0.2562 0.2216 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84163939 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404024.49325052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.19563889 PAW double counting = 61448.94396996 -59824.50689993 entropy T*S EENTRO = -0.00814581 eigenvalues EBANDS = -2263.65087229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.58738518 eV energy without entropy = -396.57923936 energy(sigma->0) = -396.58466990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11716 total energy-change (2. order) :-0.2728078E+01 (-0.7369189E-01) number of electron 674.0000010 magnetization 39.4235728 augmentation part 200.0984648 magnetization 26.8361412 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.144517 electrons x Angstroem Tr[quadrupol] -14396.981037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000611 eV added-field ion interaction -5.121447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58012E+00 rms(broyden)= 0.58011E+00 rms(prec ) = 0.60062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 2.2124 2.2124 0.9416 0.9416 0.9609 0.9609 0.4893 0.4676 0.1079 0.2835 0.2835 0.2523 0.2523 0.2190 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.53025645 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404027.83319258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.35181330 PAW double counting = 61389.10410720 -59764.07997664 entropy T*S EENTRO = -0.01947594 eigenvalues EBANDS = -2257.45952997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.31546304 eV energy without entropy = -399.29598710 energy(sigma->0) = -399.30897106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.1008070E+01 (-0.1381627E-01) number of electron 674.0000010 magnetization 36.6374038 augmentation part 200.0929050 magnetization 24.5950425 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.150341 electrons x Angstroem Tr[quadrupol] -14397.122018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000661 eV added-field ion interaction -7.122042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54703E+00 rms(broyden)= 0.54703E+00 rms(prec ) = 0.55803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7721 2.3629 2.2040 1.2349 1.2349 1.0204 1.0204 0.5660 0.5305 0.5305 0.1079 0.2804 0.2804 0.3078 0.2514 0.2045 0.2174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.52961185 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404029.55190253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.52129087 PAW double counting = 61388.89513269 -59763.96891850 entropy T*S EENTRO = -0.02303829 eigenvalues EBANDS = -2253.81624382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.32353260 eV energy without entropy = -400.30049431 energy(sigma->0) = -400.31585317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12056 total energy-change (2. order) :-0.2388938E+01 (-0.5596705E-01) number of electron 674.0000010 magnetization 31.1523356 augmentation part 200.0597120 magnetization 20.2760528 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.144645 electrons x Angstroem Tr[quadrupol] -14397.555962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000612 eV added-field ion interaction -6.852236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51856E+00 rms(broyden)= 0.51856E+00 rms(prec ) = 0.52973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8578 3.8719 2.0006 1.4542 1.4542 0.9665 0.9665 0.7049 0.6189 0.6189 0.1079 0.3338 0.2808 0.2808 0.2638 0.2404 0.2038 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.79946706 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404034.25833347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.56471601 PAW double counting = 61399.94569124 -59775.46315446 entropy T*S EENTRO = -0.01718039 eigenvalues EBANDS = -2249.37421148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.71247035 eV energy without entropy = -402.69528996 energy(sigma->0) = -402.70674356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13842 total energy-change (2. order) :-0.3992928E+01 (-0.1650190E+00) number of electron 674.0000010 magnetization 26.3496857 augmentation part 199.9813583 magnetization 17.6104474 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.170284 electrons x Angstroem Tr[quadrupol] -14397.925567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000848 eV added-field ion interaction -8.066807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55673E+00 rms(broyden)= 0.55671E+00 rms(prec ) = 0.58805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 5.6530 2.0858 1.5392 1.5392 0.9492 0.9492 0.7683 0.6540 0.6540 0.4236 0.1079 0.2798 0.2798 0.3164 0.2512 0.2336 0.2051 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.58465945 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404033.35196627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.38708480 PAW double counting = 61358.21930893 -59734.10475722 entropy T*S EENTRO = -0.01916418 eigenvalues EBANDS = -2249.51109882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.70539817 eV energy without entropy = -406.68623399 energy(sigma->0) = -406.69901011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13485 total energy-change (2. order) :-0.3137810E+01 (-0.1069828E+00) number of electron 674.0000010 magnetization 22.1111066 augmentation part 199.9401330 magnetization 15.4473681 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.203831 electrons x Angstroem Tr[quadrupol] -14397.948390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001215 eV added-field ion interaction -9.047894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65417E+00 rms(broyden)= 0.65416E+00 rms(prec ) = 0.71293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 6.9844 2.1072 1.5993 1.5993 0.9773 0.9773 0.6825 0.6825 0.7004 0.4220 0.1079 0.3384 0.2797 0.2797 0.2527 0.2527 0.2155 0.2050 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.60320534 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404020.60577500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77107638 PAW double counting = 61281.51794470 -59657.42121647 entropy T*S EENTRO = -0.02889713 eigenvalues EBANDS = -2261.77008125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84320829 eV energy without entropy = -409.81431116 energy(sigma->0) = -409.83357591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12386 total energy-change (2. order) :-0.1606812E+01 (-0.5732349E-01) number of electron 674.0000010 magnetization 21.3789848 augmentation part 199.9459356 magnetization 16.6673480 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.221176 electrons x Angstroem Tr[quadrupol] -14397.929372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001431 eV added-field ion interaction -8.497983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62913E+00 rms(broyden)= 0.62912E+00 rms(prec ) = 0.67966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9424 6.9694 2.1076 1.5974 1.5974 0.9760 0.9760 0.6810 0.6810 0.7037 0.4283 0.1079 0.3374 0.2798 0.2798 0.2528 0.2528 0.2155 0.2049 0.1859 0.0137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.15290102 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404005.09052513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25247690 PAW double counting = 61227.35722640 -59603.48153786 entropy T*S EENTRO = -0.02468259 eigenvalues EBANDS = -2277.70641438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45002050 eV energy without entropy = -411.42533791 energy(sigma->0) = -411.44179297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.3483801E+00 (-0.2826124E-02) number of electron 674.0000010 magnetization 22.3131094 augmentation part 199.9448526 magnetization 17.9922759 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.220228 electrons x Angstroem Tr[quadrupol] -14397.936876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001419 eV added-field ion interaction -7.804508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62851E+00 rms(broyden)= 0.62851E+00 rms(prec ) = 0.67650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 6.8477 2.0976 1.5632 1.5632 0.6288 0.9595 0.9595 0.6906 0.6689 0.6689 0.4237 0.4237 0.1079 0.2816 0.2816 0.2925 0.2665 0.2354 0.2043 0.2124 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.84638805 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404001.97210879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89066299 PAW double counting = 61222.40147505 -59598.62183875 entropy T*S EENTRO = -0.02151087 eigenvalues EBANDS = -2281.41200341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79840059 eV energy without entropy = -411.77688972 energy(sigma->0) = -411.79123030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.2188014E+00 (-0.1545611E-02) number of electron 674.0000010 magnetization 23.9660173 augmentation part 199.9516158 magnetization 19.0771625 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.217104 electrons x Angstroem Tr[quadrupol] -14398.041915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001379 eV added-field ion interaction -7.046043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59909E+00 rms(broyden)= 0.59909E+00 rms(prec ) = 0.64277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 6.7010 2.0711 1.6391 1.5436 1.5436 0.9601 0.9601 0.6838 0.6838 0.6685 0.5012 0.5012 0.1079 0.2801 0.2801 0.3280 0.3201 0.2479 0.2479 0.2046 0.2127 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.60489268 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404006.44455535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11162854 PAW double counting = 61232.70846673 -59608.85531607 entropy T*S EENTRO = -0.02727829 eigenvalues EBANDS = -2277.76797255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57959917 eV energy without entropy = -411.55232088 energy(sigma->0) = -411.57050640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11001 total energy-change (2. order) : 0.1751778E+00 (-0.3316568E-02) number of electron 674.0000010 magnetization 27.4041227 augmentation part 199.9529757 magnetization 21.5070645 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.216679 electrons x Angstroem Tr[quadrupol] -14398.142577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction -7.032256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56870E+00 rms(broyden)= 0.56869E+00 rms(prec ) = 0.60915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9837 6.5488 3.0614 2.0316 1.5352 1.5352 0.9827 0.9827 0.6925 0.6925 0.6761 0.6227 0.6227 0.1079 0.3714 0.2802 0.2802 0.3143 0.2514 0.2462 0.2133 0.2048 0.1978 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.61868545 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404012.18339443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34285863 PAW double counting = 61257.08419736 -59633.28607623 entropy T*S EENTRO = -0.03014293 eigenvalues EBANDS = -2272.04108433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40442135 eV energy without entropy = -411.37427841 energy(sigma->0) = -411.39437370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12224 total energy-change (2. order) : 0.1209275E+00 (-0.7885277E-02) number of electron 674.0000010 magnetization 32.8626702 augmentation part 199.9606968 magnetization 25.0297666 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.223606 electrons x Angstroem Tr[quadrupol] -14398.177461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001463 eV added-field ion interaction -7.924216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51186E+00 rms(broyden)= 0.51185E+00 rms(prec ) = 0.54670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 6.5800 6.2708 1.9966 1.5490 1.5490 1.0898 1.0898 0.7361 0.7361 0.6633 0.6633 0.6821 0.5033 0.1079 0.3533 0.2805 0.2805 0.3036 0.2569 0.2419 0.2128 0.2045 0.1774 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.72663579 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404017.16303872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.65720263 PAW double counting = 61309.66633588 -59686.30802840 entropy T*S EENTRO = -0.02015543 eigenvalues EBANDS = -2265.93298074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28349385 eV energy without entropy = -411.26333842 energy(sigma->0) = -411.27677537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14625 total energy-change (2. order) : 0.2391014E+00 (-0.2501463E-01) number of electron 674.0000010 magnetization 35.0003110 augmentation part 200.0194608 magnetization 25.1664850 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.232501 electrons x Angstroem Tr[quadrupol] -14398.079498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001581 eV added-field ion interaction -8.239447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63419E+00 rms(broyden)= 0.63418E+00 rms(prec ) = 0.65558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0917 6.4979 6.8434 1.9910 1.5573 1.5573 1.0951 1.0951 0.7383 0.7383 0.6640 0.6640 0.6724 0.5019 0.1079 0.3561 0.2806 0.2806 0.3038 0.2573 0.2418 0.2128 0.2045 0.1777 0.1718 0.0808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.41128610 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404010.60602128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36038404 PAW double counting = 61366.84520463 -59744.40398419 entropy T*S EENTRO = -0.00695741 eigenvalues EBANDS = -2271.73483945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04439242 eV energy without entropy = -411.03743502 energy(sigma->0) = -411.04207329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10570 total energy-change (2. order) : 0.2167467E+00 (-0.2113685E-02) number of electron 674.0000010 magnetization 22.4389748 augmentation part 200.0255921 magnetization 12.2572280 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.238409 electrons x Angstroem Tr[quadrupol] -14398.100730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001663 eV added-field ion interaction -8.448790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73245E+00 rms(broyden)= 0.73245E+00 rms(prec ) = 0.75223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 8.5405 1.9801 1.9801 2.0693 1.5687 1.5687 1.1244 1.1244 0.7162 0.7162 0.7774 0.6514 0.6514 0.5833 0.1079 0.3785 0.2805 0.2805 0.3110 0.2769 0.2536 0.2422 0.2126 0.2046 0.1762 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.20186225 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -404011.82414354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73445471 PAW double counting = 61389.55511186 -59767.32385046 entropy T*S EENTRO = -0.00079015 eigenvalues EBANDS = -2270.26082552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82764571 eV energy without entropy = -410.82685556 energy(sigma->0) = -410.82738233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15776 total energy-change (2. order) :-0.1716160E+01 (-0.6202974E-01) number of electron 674.0000010 magnetization 15.8169663 augmentation part 200.0527270 magnetization 9.6385456 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.199349 electrons x Angstroem Tr[quadrupol] -14397.480111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001163 eV added-field ion interaction -7.064598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50252E+00 rms(broyden)= 0.50248E+00 rms(prec ) = 0.51072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 11.5812 2.3430 2.3430 2.0354 1.6283 1.6283 1.1988 1.1988 0.7344 0.7344 0.6944 0.6944 0.6134 0.6134 0.4865 0.1079 0.3442 0.2805 0.2805 0.3059 0.2668 0.2592 0.2417 0.2127 0.2046 0.1764 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.58655392 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403972.82298037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30405903 PAW double counting = 61231.80385358 -59608.90672899 entropy T*S EENTRO = -0.03015788 eigenvalues EBANDS = -2310.56894059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.54380616 eV energy without entropy = -412.51364828 energy(sigma->0) = -412.53375354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14701 total energy-change (2. order) : 0.2560461E-01 (-0.2077084E-01) number of electron 674.0000010 magnetization 9.6919961 augmentation part 200.0485300 magnetization 6.7496168 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.158982 electrons x Angstroem Tr[quadrupol] -14396.928243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000739 eV added-field ion interaction -5.634059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58050E+00 rms(broyden)= 0.58047E+00 rms(prec ) = 0.58822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 14.4401 2.4130 2.4130 2.0134 1.6516 1.6516 1.2339 1.2339 0.7389 0.7389 0.7347 0.7347 0.5674 0.5674 0.5018 0.1079 0.3530 0.2805 0.2805 0.3276 0.2943 0.2605 0.2046 0.2127 0.2383 0.2337 0.1763 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.01751580 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403942.75554832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02319867 PAW double counting = 61190.09841774 -59567.46016123 entropy T*S EENTRO = -0.01463816 eigenvalues EBANDS = -2341.51752120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.51820156 eV energy without entropy = -412.50356340 energy(sigma->0) = -412.51332217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13895 total energy-change (2. order) :-0.1040794E+01 (-0.1545421E-01) number of electron 674.0000010 magnetization 5.4504957 augmentation part 200.0608717 magnetization 4.1743552 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.119637 electrons x Angstroem Tr[quadrupol] -14396.411404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -2.454977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41916E+00 rms(broyden)= 0.41915E+00 rms(prec ) = 0.42684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 16.2538 2.4085 2.4085 2.0144 1.6556 1.6556 1.2429 1.2429 0.7331 0.7331 0.7352 0.7352 0.5467 0.5467 0.4908 0.4492 0.1079 0.3522 0.2805 0.2805 0.3019 0.2649 0.2435 0.2435 0.2127 0.2046 0.1761 0.1723 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.19691925 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403918.45517670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81061570 PAW double counting = 61167.59125325 -59545.21593624 entropy T*S EENTRO = 0.01617370 eigenvalues EBANDS = -2368.59337950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55899541 eV energy without entropy = -413.57516911 energy(sigma->0) = -413.56438664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11929 total energy-change (2. order) :-0.6517412E+00 (-0.5964113E-02) number of electron 674.0000010 magnetization 4.6611738 augmentation part 200.0845664 magnetization 3.8172997 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.106002 electrons x Angstroem Tr[quadrupol] -14395.989750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction -2.491452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23633E+00 rms(broyden)= 0.23633E+00 rms(prec ) = 0.24189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2392 16.4033 2.4217 2.4217 2.0135 1.6520 1.6520 1.2435 1.2435 0.7311 0.7311 0.7272 0.7272 0.5442 0.5442 0.5154 0.3630 0.3630 0.1079 0.2806 0.2806 0.2993 0.2623 0.2398 0.2215 0.2215 0.2128 0.2043 0.2008 0.1762 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.16053415 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403901.46634497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05373345 PAW double counting = 61154.12545463 -59531.87222191 entropy T*S EENTRO = 0.00933930 eigenvalues EBANDS = -2385.31176644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21073665 eV energy without entropy = -414.22007595 energy(sigma->0) = -414.21384975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) :-0.6356881E-01 (-0.7287243E-03) number of electron 674.0000010 magnetization 4.6356128 augmentation part 200.0898114 magnetization 3.9492057 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.102467 electrons x Angstroem Tr[quadrupol] -14395.841889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction -2.408367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20809E+00 rms(broyden)= 0.20809E+00 rms(prec ) = 0.21339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 17.4786 2.5677 2.5677 1.8304 1.7299 1.7299 1.2428 1.2428 0.9306 0.9306 0.7360 0.7360 0.6658 0.6658 0.5890 0.5890 0.5287 0.1079 0.3644 0.2805 0.2805 0.3334 0.3029 0.2602 0.2538 0.2423 0.2127 0.2046 0.1764 0.1711 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24364017 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403895.97408477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96767708 PAW double counting = 61158.60332158 -59536.39512698 entropy T*S EENTRO = 0.00549991 eigenvalues EBANDS = -2390.81576759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.27430547 eV energy without entropy = -414.27980537 energy(sigma->0) = -414.27613877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11704 total energy-change (2. order) :-0.3504294E+00 (-0.2176057E-02) number of electron 674.0000010 magnetization 3.2531473 augmentation part 200.1142844 magnetization 2.6401007 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.084012 electrons x Angstroem Tr[quadrupol] -14395.342382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction -1.974603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17089E+00 rms(broyden)= 0.17089E+00 rms(prec ) = 0.17739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 19.8910 2.2847 2.2847 2.1229 2.1229 1.4737 1.4737 1.4624 1.0096 1.0096 0.6726 0.6726 0.6871 0.6871 0.5699 0.5699 0.5339 0.5339 0.1079 0.3549 0.2805 0.2805 0.3108 0.2887 0.2541 0.2541 0.2421 0.2127 0.2046 0.1764 0.1712 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.67750485 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403878.29035239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51185041 PAW double counting = 61209.68196824 -59587.96532021 entropy T*S EENTRO = 0.00426652 eigenvalues EBANDS = -2408.33518742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62473486 eV energy without entropy = -414.62900137 energy(sigma->0) = -414.62615703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12152 total energy-change (2. order) :-0.4442385E+00 (-0.2914427E-02) number of electron 674.0000010 magnetization 2.1073887 augmentation part 200.1533868 magnetization 1.7963167 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.055594 electrons x Angstroem Tr[quadrupol] -14394.643701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -0.643187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12097E+00 rms(broyden)= 0.12097E+00 rms(prec ) = 0.12755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 21.0035 2.1782 2.1782 2.2687 2.2687 1.5233 1.5233 1.4333 1.0512 1.0512 0.7141 0.7141 0.6739 0.6739 0.6314 0.5848 0.5848 0.5012 0.1079 0.3561 0.2805 0.2805 0.3259 0.3047 0.2616 0.2597 0.2046 0.2127 0.2397 0.2397 0.1764 0.1712 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00903735 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403851.19711860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89006261 PAW double counting = 61245.39633036 -59624.21418479 entropy T*S EENTRO = 0.00008417 eigenvalues EBANDS = -2436.04371963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06897339 eV energy without entropy = -415.06905756 energy(sigma->0) = -415.06900145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.2897751E+00 (-0.1480823E-02) number of electron 674.0000010 magnetization 1.0345089 augmentation part 200.1683256 magnetization 0.9387144 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.022930 electrons x Angstroem Tr[quadrupol] -14394.188098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.949409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10623E+00 rms(broyden)= 0.10623E+00 rms(prec ) = 0.11468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 21.6115 2.1497 2.1497 2.3082 2.3082 1.5514 1.5514 1.4826 1.1088 1.1088 0.7876 0.7876 0.6744 0.6744 0.6557 0.5770 0.5770 0.4536 0.4536 0.1079 0.3563 0.2805 0.2805 0.3109 0.2831 0.2599 0.2500 0.2429 0.2127 0.2046 0.1763 0.1811 0.1713 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70289042 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403837.29661791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53419153 PAW double counting = 61241.51484424 -59620.39427344 entropy T*S EENTRO = -0.00233986 eigenvalues EBANDS = -2449.50797857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35874846 eV energy without entropy = -415.35640860 energy(sigma->0) = -415.35796851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.2530297E+00 (-0.1512774E-02) number of electron 674.0000010 magnetization 0.9994532 augmentation part 200.1776658 magnetization 1.0996266 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.006464 electrons x Angstroem Tr[quadrupol] -14393.744726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.364092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81391E-01 rms(broyden)= 0.81388E-01 rms(prec ) = 0.88791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 21.8392 2.1292 2.1292 2.2953 2.2953 1.6625 1.5576 1.5576 1.1755 1.1755 0.8511 0.8511 0.6723 0.6723 0.6508 0.5708 0.5708 0.5834 0.5834 0.1079 0.3635 0.3438 0.2805 0.2805 0.3038 0.2859 0.2543 0.2543 0.2422 0.2127 0.2046 0.1764 0.1712 0.1695 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01640567 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403821.71206130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22776543 PAW double counting = 61230.29193434 -59609.07143777 entropy T*S EENTRO = -0.00209618 eigenvalues EBANDS = -2466.45282354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61177820 eV energy without entropy = -415.60968202 energy(sigma->0) = -415.61107948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11425 total energy-change (2. order) :-0.1811457E+00 (-0.1683548E-02) number of electron 674.0000010 magnetization 0.8360814 augmentation part 200.1681259 magnetization 0.9095271 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.009555 electrons x Angstroem Tr[quadrupol] -14393.270523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.595182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64443E-01 rms(broyden)= 0.64442E-01 rms(prec ) = 0.67580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 22.4278 2.5170 2.5170 2.1065 2.1065 1.8778 1.4200 1.4200 1.0676 0.9877 0.9877 0.8799 0.8799 0.6860 0.6860 0.5991 0.5991 0.5848 0.5848 0.4746 0.1079 0.3606 0.2805 0.2805 0.3222 0.3056 0.2772 0.2564 0.2512 0.2425 0.2127 0.2046 0.1764 0.1712 0.1691 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24749394 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403809.08782316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05167345 PAW double counting = 61224.50541945 -59603.02476345 entropy T*S EENTRO = -0.00250113 eigenvalues EBANDS = -2479.57295815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79292391 eV energy without entropy = -415.79042278 energy(sigma->0) = -415.79209020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11720 total energy-change (2. order) :-0.2387337E-01 (-0.1646727E-02) number of electron 674.0000010 magnetization 0.6018101 augmentation part 200.1621807 magnetization 0.6788701 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.012383 electrons x Angstroem Tr[quadrupol] -14392.696294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.771322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60178E-01 rms(broyden)= 0.60177E-01 rms(prec ) = 0.62604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 22.7551 2.5284 2.5284 2.1113 2.1113 2.1382 1.3766 1.3766 1.4239 1.0382 1.0382 0.7294 0.7294 0.7335 0.7335 0.6557 0.6557 0.5886 0.5886 0.5288 0.1079 0.3686 0.3511 0.2805 0.2805 0.3083 0.2934 0.2709 0.2554 0.2517 0.2424 0.2046 0.2127 0.1764 0.1712 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42363254 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403792.82539807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01444206 PAW double counting = 61224.88912886 -59603.22545916 entropy T*S EENTRO = -0.00240167 eigenvalues EBANDS = -2496.18127698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81679728 eV energy without entropy = -415.81439561 energy(sigma->0) = -415.81599672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.7403073E-01 (-0.5811154E-03) number of electron 674.0000010 magnetization 0.5065351 augmentation part 200.1621294 magnetization 0.6033771 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.015755 electrons x Angstroem Tr[quadrupol] -14392.384916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.934395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54244E-01 rms(broyden)= 0.54243E-01 rms(prec ) = 0.57392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 22.9483 2.7111 2.4386 2.4386 2.1205 2.1205 1.6420 1.4260 1.4260 1.0724 1.0724 0.8050 0.8050 0.8221 0.6570 0.6570 0.6223 0.6223 0.5678 0.5678 0.4908 0.1079 0.3572 0.3461 0.2805 0.2805 0.3073 0.2849 0.2046 0.2127 0.2424 0.2571 0.2537 0.2507 0.1764 0.1712 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58670271 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403782.90184706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92446317 PAW double counting = 61221.61266636 -59599.86886456 entropy T*S EENTRO = -0.00194814 eigenvalues EBANDS = -2506.33253563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89082801 eV energy without entropy = -415.88887987 energy(sigma->0) = -415.89017863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.7066865E-01 (-0.7048775E-03) number of electron 674.0000010 magnetization 0.4272894 augmentation part 200.1651213 magnetization 0.5085255 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.014397 electrons x Angstroem Tr[quadrupol] -14392.029439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.853824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50028E-01 rms(broyden)= 0.50027E-01 rms(prec ) = 0.54407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 23.0885 3.5346 2.1252 2.1252 2.2449 2.2449 1.8058 1.4716 1.4716 1.1294 1.1294 0.8387 0.8387 0.8075 0.6667 0.6667 0.6597 0.6597 0.5802 0.5802 0.5100 0.1079 0.3726 0.3726 0.2805 0.2805 0.3242 0.3038 0.2835 0.2046 0.2127 0.2539 0.2539 0.2428 0.2468 0.1764 0.1712 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50613299 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403771.84412273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83070061 PAW double counting = 61219.76123016 -59597.96664197 entropy T*S EENTRO = -0.00152921 eigenvalues EBANDS = -2517.33780165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96149666 eV energy without entropy = -415.95996745 energy(sigma->0) = -415.96098692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11906 total energy-change (2. order) :-0.6057614E-01 (-0.8631678E-03) number of electron 674.0000010 magnetization 0.0553190 augmentation part 200.1681694 magnetization 0.1147092 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.000215 electrons x Angstroem Tr[quadrupol] -14391.575250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35821E-01 rms(broyden)= 0.35820E-01 rms(prec ) = 0.39626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 23.3627 4.4368 2.1251 2.1251 2.3483 2.3483 1.9137 1.4271 1.4271 1.0657 1.0657 0.9092 0.9092 0.8252 0.8252 0.6955 0.6955 0.7314 0.5731 0.5731 0.6118 0.4946 0.1079 0.3603 0.3603 0.2805 0.2805 0.3081 0.3055 0.2813 0.2046 0.2127 0.2558 0.2517 0.2430 0.2436 0.1764 0.1712 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66445076 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403758.84204200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74051298 PAW double counting = 61221.15168693 -59599.31529217 entropy T*S EENTRO = -0.00153353 eigenvalues EBANDS = -2529.51039091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02207280 eV energy without entropy = -416.02053927 energy(sigma->0) = -416.02156163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11977 total energy-change (2. order) :-0.1265892E+00 (-0.7146742E-03) number of electron 674.0000010 magnetization -0.3524209 augmentation part 200.1669893 magnetization -0.2705512 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.016323 electrons x Angstroem Tr[quadrupol] -14391.252305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.870677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31621E-01 rms(broyden)= 0.31620E-01 rms(prec ) = 0.36559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 23.6927 5.8420 2.3972 2.3972 2.1283 2.1283 2.0121 1.4245 1.4245 1.2928 1.0466 1.0466 1.0432 0.7934 0.7934 0.6806 0.6806 0.6584 0.6584 0.5738 0.5738 0.5092 0.1079 0.4143 0.3765 0.3485 0.2805 0.2805 0.3074 0.2984 0.2802 0.2046 0.2127 0.2556 0.2524 0.2430 0.2430 0.1764 0.1712 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78163026 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.22204498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59430892 PAW double counting = 61217.22290148 -59595.31721713 entropy T*S EENTRO = -0.00107570 eigenvalues EBANDS = -2538.29770002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14866203 eV energy without entropy = -416.14758633 energy(sigma->0) = -416.14830347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.7174193E-01 (-0.3853859E-03) number of electron 674.0000010 magnetization -0.4181968 augmentation part 200.1657500 magnetization -0.2894084 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.029435 electrons x Angstroem Tr[quadrupol] -14391.082675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.394422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34964E-01 rms(broyden)= 0.34964E-01 rms(prec ) = 0.37279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 23.8495 7.7206 2.1250 2.1250 2.3656 2.3656 2.0391 1.4254 1.4254 1.3853 1.3853 1.0471 1.0471 0.8162 0.8162 0.6788 0.6788 0.6867 0.6304 0.6304 0.5795 0.5795 0.5017 0.1079 0.3804 0.3643 0.2805 0.2805 0.3323 0.3032 0.2962 0.2766 0.2046 0.2127 0.2561 0.2520 0.2428 0.2428 0.1764 0.1712 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25786687 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403743.95547198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51032616 PAW double counting = 61217.05789812 -59595.14470977 entropy T*S EENTRO = -0.00094055 eigenvalues EBANDS = -2543.03590795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22040397 eV energy without entropy = -416.21946342 energy(sigma->0) = -416.22009045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.1051729E+00 (-0.1945452E-03) number of electron 674.0000010 magnetization -0.3183942 augmentation part 200.1656135 magnetization -0.1900115 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.038624 electrons x Angstroem Tr[quadrupol] -14390.987332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -1.714492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26178E-01 rms(broyden)= 0.26177E-01 rms(prec ) = 0.27624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 23.8202 8.9933 2.5367 2.5367 2.1213 2.1213 1.9438 1.4377 1.4377 1.5000 1.5000 1.0558 1.0558 0.8302 0.8302 0.6851 0.6851 0.7169 0.6732 0.6732 0.5763 0.5763 0.5374 0.4532 0.1079 0.3681 0.3681 0.2805 0.2805 0.3237 0.3028 0.2953 0.2767 0.2046 0.2127 0.2556 0.2523 0.2428 0.2428 0.1764 0.1712 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93777950 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403741.46179880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39945752 PAW double counting = 61224.50081670 -59602.65369832 entropy T*S EENTRO = -0.00128459 eigenvalues EBANDS = -2545.13738404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32557690 eV energy without entropy = -416.32429230 energy(sigma->0) = -416.32514870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10754 total energy-change (2. order) :-0.5732576E-01 (-0.7788141E-04) number of electron 674.0000010 magnetization -0.1998084 augmentation part 200.1672302 magnetization -0.0982197 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.046922 electrons x Angstroem Tr[quadrupol] -14390.980150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -1.942810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17537E-01 rms(broyden)= 0.17536E-01 rms(prec ) = 0.18527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 23.7214 9.8804 2.6858 2.6858 2.1229 2.1229 1.7661 1.7661 1.4440 1.4440 1.4368 1.0555 1.0555 0.8201 0.8201 0.6872 0.6872 0.7515 0.7515 0.6931 0.5744 0.5744 0.5904 0.4715 0.1079 0.3733 0.3733 0.2805 0.2805 0.3404 0.3060 0.3060 0.2888 0.2046 0.2127 0.2735 0.2560 0.2520 0.2429 0.2429 0.1764 0.1712 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70944040 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403741.33033922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34077485 PAW double counting = 61228.78247286 -59606.99250339 entropy T*S EENTRO = -0.00165196 eigenvalues EBANDS = -2544.98163132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38290266 eV energy without entropy = -416.38125070 energy(sigma->0) = -416.38235200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10684 total energy-change (2. order) :-0.2776090E-01 (-0.4360308E-04) number of electron 674.0000010 magnetization -0.1249249 augmentation part 200.1683410 magnetization -0.0564369 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.056051 electrons x Angstroem Tr[quadrupol] -14391.014034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -2.153576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11762E-01 rms(broyden)= 0.11761E-01 rms(prec ) = 0.12390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 23.3263 10.1013 2.6321 1.8588 1.8588 2.0358 2.0358 1.6869 1.6869 0.9293 0.9293 0.8154 0.8154 0.7738 0.7738 0.6573 0.6573 0.5952 0.5952 0.4978 0.3826 0.3631 0.3631 0.3016 0.3016 0.3346 0.1664 0.1761 0.1688 0.1711 0.3043 0.1974 0.2093 0.2556 0.2556 0.2332 0.2773 0.2678 0.2517 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49864692 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403742.40007441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31584023 PAW double counting = 61229.85342172 -59608.09947813 entropy T*S EENTRO = -0.00192047 eigenvalues EBANDS = -2543.66763457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41066356 eV energy without entropy = -416.40874309 energy(sigma->0) = -416.41002340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) :-0.1964542E-02 (-0.1877527E-04) number of electron 674.0000010 magnetization -0.0940335 augmentation part 200.1656276 magnetization -0.0498966 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.062087 electrons x Angstroem Tr[quadrupol] -14391.043849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction -2.385492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89535E-02 rms(broyden)= 0.89531E-02 rms(prec ) = 0.10530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5262 23.1364 11.2140 2.7327 1.8688 1.8688 2.0496 2.0496 1.6731 1.6731 1.5381 0.8198 0.8198 0.9116 0.9116 0.6580 0.6580 0.6731 0.6156 0.6156 0.5256 0.3830 0.3830 0.3569 0.3569 0.3253 0.3115 0.3115 0.3049 0.1668 0.1686 0.1713 0.1762 0.1918 0.2047 0.2170 0.2775 0.2600 0.2514 0.2514 0.2501 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.26670996 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403743.86732424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32709469 PAW double counting = 61227.49872280 -59605.71328905 entropy T*S EENTRO = -0.00192806 eigenvalues EBANDS = -2542.01314934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41262810 eV energy without entropy = -416.41070005 energy(sigma->0) = -416.41198542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10445 total energy-change (2. order) :-0.9309806E-02 (-0.1585939E-04) number of electron 674.0000010 magnetization -0.0755922 augmentation part 200.1653516 magnetization -0.0454642 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.068348 electrons x Angstroem Tr[quadrupol] -14391.080273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -2.422130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61711E-02 rms(broyden)= 0.61707E-02 rms(prec ) = 0.65800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 23.0292 11.6760 2.7261 1.8872 1.8872 2.1663 2.1663 1.6845 1.6845 1.6992 0.9631 0.9631 0.8197 0.8197 0.6649 0.6649 0.6348 0.6348 0.5843 0.5843 0.4719 0.3746 0.3746 0.1654 0.1794 0.1692 0.1707 0.1731 0.3483 0.3483 0.3239 0.3239 0.3069 0.3069 0.2053 0.2152 0.2770 0.2572 0.2558 0.2558 0.2403 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23004836 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403744.95312753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32362943 PAW double counting = 61226.92879234 -59605.15380532 entropy T*S EENTRO = -0.00196164 eigenvalues EBANDS = -2540.88604870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42193791 eV energy without entropy = -416.41997627 energy(sigma->0) = -416.42128403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8355 total energy-change (2. order) :-0.2129910E-02 (-0.5164593E-05) number of electron 674.0000010 magnetization -0.0405448 augmentation part 200.1658592 magnetization -0.0166220 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.071105 electrons x Angstroem Tr[quadrupol] -14391.092349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -2.519844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49822E-02 rms(broyden)= 0.49820E-02 rms(prec ) = 0.51900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 22.9708 11.9251 1.9346 1.9346 2.5096 2.2404 2.2404 1.9130 1.6381 1.6381 1.0472 1.0472 0.8192 0.8192 0.7070 0.7070 0.6243 0.6243 0.6469 0.6469 0.5050 0.4089 0.3888 0.3614 0.3614 0.3426 0.1571 0.1776 0.1685 0.1685 0.1715 0.3079 0.3079 0.3049 0.2052 0.2148 0.2911 0.2754 0.2522 0.2522 0.2517 0.2409 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13232282 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403745.45451796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32347830 PAW double counting = 61226.40833295 -59604.64055162 entropy T*S EENTRO = -0.00196288 eigenvalues EBANDS = -2540.28170457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42406782 eV energy without entropy = -416.42210494 energy(sigma->0) = -416.42341353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7960 total energy-change (2. order) :-0.1356515E-02 (-0.4001625E-05) number of electron 674.0000010 magnetization -0.0158345 augmentation part 200.1664423 magnetization -0.0007124 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.074932 electrons x Angstroem Tr[quadrupol] -14391.119395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction -2.431902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32810E-02 rms(broyden)= 0.32808E-02 rms(prec ) = 0.37670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 22.9251 12.0615 2.7074 2.7074 1.9257 1.9257 1.9712 1.9712 1.5545 1.5545 1.2363 0.9933 0.8182 0.8182 0.7271 0.7271 0.6556 0.6556 0.6571 0.6571 0.6140 0.4735 0.3850 0.3850 0.3574 0.3574 0.3431 0.1645 0.1777 0.1707 0.1707 0.1700 0.3089 0.3089 0.3050 0.2060 0.2160 0.2858 0.2724 0.2525 0.2525 0.2518 0.2410 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22024857 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403746.09664393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32412306 PAW double counting = 61226.07125407 -59604.31328017 entropy T*S EENTRO = -0.00197474 eigenvalues EBANDS = -2539.71968633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42542433 eV energy without entropy = -416.42344959 energy(sigma->0) = -416.42476609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7543 total energy-change (2. order) :-0.1042268E-02 (-0.2504451E-05) number of electron 674.0000010 magnetization -0.0044883 augmentation part 200.1663974 magnetization 0.0036961 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.078104 electrons x Angstroem Tr[quadrupol] -14391.151186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction -2.301805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21289E-02 rms(broyden)= 0.21286E-02 rms(prec ) = 0.24955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 16.8553 12.1763 2.7941 2.3054 2.2147 1.6767 1.6767 1.6229 1.3167 1.0606 1.0606 0.8981 0.8981 0.7269 0.7269 0.6365 0.6365 0.5232 0.4855 0.4310 0.3962 0.3962 0.3827 0.3827 0.3428 0.1770 0.1661 0.1693 0.1693 0.1710 0.2152 0.3171 0.2961 0.2886 0.2809 0.2712 0.2380 0.2436 0.2505 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35033101 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403746.91859013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32631777 PAW double counting = 61225.83089327 -59604.07830735 entropy T*S EENTRO = -0.00199199 eigenvalues EBANDS = -2539.02565432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42646660 eV energy without entropy = -416.42447461 energy(sigma->0) = -416.42580260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6544 total energy-change (2. order) :-0.2783747E-03 (-0.1033293E-05) number of electron 674.0000010 magnetization 0.0039225 augmentation part 200.1655529 magnetization 0.0084719 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.079613 electrons x Angstroem Tr[quadrupol] -14391.176278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction -2.108733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13385E-02 rms(broyden)= 0.13380E-02 rms(prec ) = 0.15474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 16.9304 12.3489 3.2637 2.4660 2.3001 1.6781 1.6781 1.5221 1.3888 1.1397 1.1397 0.8763 0.8763 0.7209 0.7209 0.6770 0.6770 0.5758 0.5143 0.4539 0.4184 0.4184 0.3833 0.3833 0.1579 0.1764 0.1677 0.1677 0.1710 0.3446 0.2154 0.3253 0.2996 0.2996 0.2868 0.2783 0.2697 0.2373 0.2436 0.2506 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54339624 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403747.52381804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32980312 PAW double counting = 61225.56876896 -59603.81014908 entropy T*S EENTRO = -0.00198427 eigenvalues EBANDS = -2538.62329703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42674498 eV energy without entropy = -416.42476071 energy(sigma->0) = -416.42608355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6838 total energy-change (2. order) :-0.6954144E-03 (-0.1023524E-05) number of electron 674.0000010 magnetization -0.0059827 augmentation part 200.1652389 magnetization -0.0046894 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.081482 electrons x Angstroem Tr[quadrupol] -14391.229075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -1.428917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93410E-03 rms(broyden)= 0.93351E-03 rms(prec ) = 0.10580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 16.6494 12.3476 3.4658 2.6216 2.2761 1.7330 1.7330 1.5289 1.3820 1.0771 1.0771 0.8960 0.8960 0.8837 0.7213 0.7213 0.7575 0.5922 0.5922 0.5074 0.4127 0.4127 0.4008 0.4008 0.1595 0.1765 0.1685 0.1685 0.1710 0.3404 0.3404 0.2148 0.3217 0.2987 0.2987 0.2866 0.2774 0.2686 0.2374 0.2435 0.2507 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.22320321 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403748.23264942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33202603 PAW double counting = 61225.27060587 -59603.51276349 entropy T*S EENTRO = -0.00199291 eigenvalues EBANDS = -2538.59640482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42744039 eV energy without entropy = -416.42544748 energy(sigma->0) = -416.42677609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6311 total energy-change (2. order) :-0.4338619E-03 (-0.4331428E-06) number of electron 674.0000010 magnetization -0.0156378 augmentation part 200.1652023 magnetization -0.0125543 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.083851 electrons x Angstroem Tr[quadrupol] -14391.079213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction -4.472595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20355E-02 rms(broyden)= 0.20352E-02 rms(prec ) = 0.28248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 16.3779 12.3292 3.6915 2.6265 2.2877 1.7524 1.7524 1.5164 1.5164 1.3389 1.0134 1.0134 0.8330 0.8330 0.7783 0.7187 0.7187 0.5939 0.5939 0.0836 0.5078 0.4686 0.4197 0.4197 0.1762 0.1672 0.1710 0.1687 0.3838 0.3713 0.3490 0.3490 0.2147 0.2373 0.2434 0.2480 0.2515 0.2683 0.2770 0.2832 0.2881 0.3007 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.17951414 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403748.46263117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33231956 PAW double counting = 61225.13458685 -59603.37720049 entropy T*S EENTRO = -0.00199108 eigenvalues EBANDS = -2535.32300720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42787425 eV energy without entropy = -416.42588317 energy(sigma->0) = -416.42721056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.3962061E-03 (-0.2858785E-06) number of electron 674.0000010 magnetization -0.0140519 augmentation part 200.1652418 magnetization -0.0091512 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.085589 electrons x Angstroem Tr[quadrupol] -14391.016745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction -5.842156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20349E-02 rms(broyden)= 0.20347E-02 rms(prec ) = 0.28339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 16.4603 12.3209 3.9257 2.5863 2.2724 1.7506 1.7506 1.6526 1.6526 1.3253 0.9854 0.9854 0.9031 0.7464 0.7464 0.7685 0.7685 0.6876 0.5770 0.5770 0.5117 0.0976 0.4457 0.4457 0.3941 0.3818 0.1760 0.1672 0.1711 0.1688 0.3385 0.3385 0.2154 0.3017 0.3017 0.3046 0.2350 0.2892 0.2795 0.2781 0.2688 0.2512 0.2480 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.80994446 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403748.63571508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33250432 PAW double counting = 61225.03142952 -59603.27423720 entropy T*S EENTRO = -0.00198806 eigenvalues EBANDS = -2533.78074355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42827046 eV energy without entropy = -416.42628240 energy(sigma->0) = -416.42760777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.1605786E-03 (-0.9772656E-07) number of electron 674.0000010 magnetization -0.0017145 augmentation part 200.1652345 magnetization 0.0026063 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.086032 electrons x Angstroem Tr[quadrupol] -14390.993295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction -6.385759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12210E-02 rms(broyden)= 0.12206E-02 rms(prec ) = 0.15576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 10.8417 10.8417 3.9157 1.5867 1.5867 2.3350 2.0662 2.0662 1.6358 1.1018 0.8986 0.8986 0.6986 0.6986 0.8675 0.8675 0.6533 0.6533 0.6662 0.5174 0.0651 0.4603 0.3901 0.3736 0.1758 0.1670 0.1709 0.1687 0.3388 0.3294 0.3097 0.2945 0.2945 0.2332 0.2779 0.2713 0.2514 0.2537 0.2436 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.26633957 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403748.72981251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33271964 PAW double counting = 61225.03020913 -59603.27310717 entropy T*S EENTRO = -0.00198796 eigenvalues EBANDS = -2533.14332687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42843104 eV energy without entropy = -416.42644308 energy(sigma->0) = -416.42776838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6409 total energy-change (2. order) :-0.2494943E-03 (-0.4238567E-06) number of electron 674.0000010 magnetization -0.0048221 augmentation part 200.1652061 magnetization -0.0032539 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.085999 electrons x Angstroem Tr[quadrupol] -14391.000264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction -6.383294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12624E-02 rms(broyden)= 0.12619E-02 rms(prec ) = 0.17491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2682 11.1153 11.1153 3.9296 2.3111 2.3111 1.6040 1.6040 2.0766 1.6185 1.1082 0.9154 0.9154 0.7314 0.7314 0.9103 0.8261 0.6468 0.6468 0.6816 0.0377 0.5264 0.4868 0.4106 0.3852 0.1759 0.1709 0.1669 0.1687 0.3505 0.3388 0.3137 0.3035 0.2931 0.2931 0.2324 0.2781 0.2713 0.2417 0.2447 0.2503 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.26880447 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.01787828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33351563 PAW double counting = 61225.03284233 -59603.27651147 entropy T*S EENTRO = -0.00198789 eigenvalues EBANDS = -2532.85800046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42868053 eV energy without entropy = -416.42669264 energy(sigma->0) = -416.42801790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4315 total energy-change (2. order) :-0.1198234E-03 (-0.8793459E-07) number of electron 674.0000010 magnetization -0.0055602 augmentation part 200.1652811 magnetization -0.0033792 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.085820 electrons x Angstroem Tr[quadrupol] -14391.011589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -6.113939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12397E-02 rms(broyden)= 0.12393E-02 rms(prec ) = 0.17407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 11.2461 11.2461 3.9317 2.4125 2.4125 1.6682 1.6682 2.0792 1.5776 1.1732 0.9232 0.9232 0.9646 0.7442 0.7442 0.7609 0.6583 0.6583 0.6505 0.6162 0.0378 0.5124 0.4742 0.3829 0.3601 0.1763 0.1670 0.1708 0.1687 0.2149 0.3349 0.2924 0.2924 0.2396 0.2434 0.2511 0.2511 0.2705 0.2793 0.2898 0.3036 0.3134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.53816004 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.02522094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33323409 PAW double counting = 61225.00332528 -59603.24661927 entropy T*S EENTRO = -0.00198466 eigenvalues EBANDS = -2533.12023003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42880035 eV energy without entropy = -416.42681569 energy(sigma->0) = -416.42813880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3098 total energy-change (2. order) :-0.8812883E-04 (-0.3171065E-07) number of electron 674.0000010 magnetization -0.0058851 augmentation part 200.1652936 magnetization -0.0035156 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.085585 electrons x Angstroem Tr[quadrupol] -14391.023104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction -5.841834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10995E-02 rms(broyden)= 0.10990E-02 rms(prec ) = 0.15448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 11.5980 11.5980 3.9825 2.5276 2.5276 1.6616 1.6616 2.0793 1.6431 1.1854 0.9738 0.9738 0.9582 0.7104 0.7104 0.7560 0.7560 0.6766 0.6766 0.6845 0.5339 0.0424 0.4750 0.3887 0.3734 0.3614 0.1950 0.1750 0.1669 0.1686 0.1704 0.3212 0.3212 0.3089 0.2939 0.2939 0.2754 0.2742 0.2677 0.2399 0.2436 0.2524 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.81026642 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.03082476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33314080 PAW double counting = 61225.02987713 -59603.27306300 entropy T*S EENTRO = -0.00198547 eigenvalues EBANDS = -2533.38683474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42888848 eV energy without entropy = -416.42690302 energy(sigma->0) = -416.42822666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) :-0.1570689E-03 (-0.7219173E-07) number of electron 674.0000010 magnetization -0.0096361 augmentation part 200.1652589 magnetization -0.0073524 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.085558 electrons x Angstroem Tr[quadrupol] -14391.034264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction -5.584744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79331E-03 rms(broyden)= 0.79267E-03 rms(prec ) = 0.10689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 11.9720 11.9720 4.0472 2.7759 2.4678 1.6140 1.6140 2.1084 1.6405 1.2066 1.1507 1.1507 0.9362 0.7064 0.7064 0.8297 0.8297 0.6699 0.6699 0.6795 0.5675 0.0441 0.4696 0.4869 0.3812 0.3730 0.3613 0.1790 0.1670 0.1688 0.1688 0.1736 0.3173 0.3173 0.3064 0.2996 0.2996 0.2358 0.2434 0.2499 0.2499 0.2558 0.2792 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06735678 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.07911977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33317736 PAW double counting = 61225.03514499 -59603.27808971 entropy T*S EENTRO = -0.00198228 eigenvalues EBANDS = -2533.59606807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42904555 eV energy without entropy = -416.42706327 energy(sigma->0) = -416.42838479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3816 total energy-change (2. order) :-0.1637236E-03 (-0.7389626E-07) number of electron 674.0000010 magnetization -0.0050648 augmentation part 200.1652405 magnetization -0.0021997 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.085455 electrons x Angstroem Tr[quadrupol] -14391.044381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction -5.323038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58914E-03 rms(broyden)= 0.58827E-03 rms(prec ) = 0.62253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 12.1924 4.6238 4.6238 2.6097 2.5099 2.1198 1.5207 1.4162 1.0270 1.0270 1.0233 1.0233 0.8238 0.8238 0.7403 0.7403 0.6465 0.6465 0.0316 0.5551 0.4434 0.4434 0.4018 0.1793 0.1667 0.1687 0.1725 0.3753 0.3474 0.3474 0.2348 0.2433 0.2511 0.2511 0.2649 0.2699 0.2787 0.3034 0.3034 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.32906259 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.10333579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33311135 PAW double counting = 61224.98157992 -59603.22426152 entropy T*S EENTRO = -0.00198289 eigenvalues EBANDS = -2533.83391808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42920928 eV energy without entropy = -416.42722639 energy(sigma->0) = -416.42854831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3077 total energy-change (2. order) :-0.5019658E-04 (-0.3207600E-07) number of electron 674.0000010 magnetization -0.0045314 augmentation part 200.1652127 magnetization -0.0028977 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.085183 electrons x Angstroem Tr[quadrupol] -14391.055243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -5.051955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40392E-03 rms(broyden)= 0.40267E-03 rms(prec ) = 0.49070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 12.1999 4.9502 4.9502 3.1058 2.3016 2.1386 1.5882 1.5882 1.0268 1.0268 1.0348 1.0348 0.8263 0.8263 0.7551 0.7551 0.6483 0.6483 0.6409 0.0326 0.4800 0.4175 0.4175 0.3983 0.1796 0.1667 0.1687 0.1725 0.3749 0.3444 0.3444 0.2263 0.3035 0.3035 0.2967 0.2781 0.2698 0.2433 0.2576 0.2507 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.60014712 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.10807196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33309427 PAW double counting = 61224.99506129 -59603.23766363 entropy T*S EENTRO = -0.00198582 eigenvalues EBANDS = -2534.10037589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42925947 eV energy without entropy = -416.42727366 energy(sigma->0) = -416.42859753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.8269440E-04 (-0.4826364E-07) number of electron 674.0000010 magnetization -0.0026546 augmentation part 200.1652094 magnetization -0.0012385 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.084930 electrons x Angstroem Tr[quadrupol] -14391.065568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -4.783552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31476E-03 rms(broyden)= 0.31316E-03 rms(prec ) = 0.35446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1750 12.2102 4.9960 4.9960 3.1613 2.1157 1.9344 1.9344 1.8893 1.0966 1.0966 1.0450 1.0450 0.8358 0.8358 0.8715 0.7377 0.7377 0.6373 0.6373 0.0345 0.5774 0.4150 0.4150 0.3992 0.1667 0.1687 0.1745 0.1727 0.3744 0.3449 0.3449 0.3055 0.3055 0.2967 0.2294 0.2376 0.2785 0.2749 0.2643 0.2577 0.2519 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.86855195 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.11036014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33301738 PAW double counting = 61224.99552196 -59603.23809270 entropy T*S EENTRO = -0.00198509 eigenvalues EBANDS = -2534.36653067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42934217 eV energy without entropy = -416.42735708 energy(sigma->0) = -416.42868047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3356 total energy-change (2. order) :-0.5106934E-04 (-0.4140744E-07) number of electron 674.0000010 magnetization -0.0017944 augmentation part 200.1651864 magnetization -0.0009546 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.084776 electrons x Angstroem Tr[quadrupol] -14391.076452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000210 eV added-field ion interaction -4.521943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18009E-03 rms(broyden)= 0.17726E-03 rms(prec ) = 0.19569E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 12.2617 5.3693 5.3693 3.3986 2.1104 2.1104 2.0894 1.7749 1.0764 1.0764 1.1213 1.0350 1.0350 0.8397 0.8397 0.7712 0.7240 0.6528 0.6528 0.0346 0.5272 0.5272 0.4140 0.4140 0.3989 0.3767 0.1666 0.1688 0.1723 0.1784 0.1984 0.3398 0.3398 0.2292 0.3063 0.3022 0.2978 0.2779 0.2712 0.2581 0.2523 0.2503 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.13016103 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.12460707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33305540 PAW double counting = 61224.99632162 -59603.23896900 entropy T*S EENTRO = -0.00198486 eigenvalues EBANDS = -2534.61390550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42939324 eV energy without entropy = -416.42740838 energy(sigma->0) = -416.42873162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3524801E-04 (-0.3618647E-07) number of electron 674.0000010 magnetization -0.0025290 augmentation part 200.1651869 magnetization -0.0019957 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.084492 electrons x Angstroem Tr[quadrupol] -14391.100553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -4.002610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14622E-03 rms(broyden)= 0.14273E-03 rms(prec ) = 0.16953E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 12.4049 6.1578 5.4271 3.3886 2.2001 2.2001 1.8928 1.8928 1.4406 1.0539 1.0539 1.0335 1.0335 0.8457 0.8457 0.7804 0.7218 0.7218 0.6635 0.6635 0.0330 0.5323 0.4181 0.4181 0.3979 0.3979 0.3830 0.1667 0.1689 0.1724 0.1763 0.1902 0.3349 0.3349 0.2280 0.3049 0.3049 0.2914 0.2777 0.2711 0.2582 0.2448 0.2523 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64949555 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.12690586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33301397 PAW double counting = 61224.99788679 -59603.24061618 entropy T*S EENTRO = -0.00198523 eigenvalues EBANDS = -2535.13085267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42942848 eV energy without entropy = -416.42744326 energy(sigma->0) = -416.42876674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2918 total energy-change (2. order) :-0.2418207E-04 (-0.2532652E-07) number of electron 674.0000010 magnetization -0.0015873 augmentation part 200.1651974 magnetization -0.0009315 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.084322 electrons x Angstroem Tr[quadrupol] -14391.112047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -3.742973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13544E-03 rms(broyden)= 0.13167E-03 rms(prec ) = 0.14823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 12.0146 7.0533 4.5660 3.2432 2.4458 1.7415 1.7415 1.6992 1.3468 1.0699 1.0699 0.7720 0.7720 0.7389 0.7389 0.6691 0.6691 0.6395 0.0325 0.4255 0.4255 0.4254 0.3897 0.3897 0.3884 0.1686 0.1664 0.1820 0.1872 0.3171 0.3171 0.3108 0.2991 0.2991 0.2392 0.2444 0.2547 0.2664 0.2664 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.90913364 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.11456548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33293029 PAW double counting = 61224.99781054 -59603.24065756 entropy T*S EENTRO = -0.00198489 eigenvalues EBANDS = -2535.40265433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42945267 eV energy without entropy = -416.42746778 energy(sigma->0) = -416.42879104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2722 total energy-change (2. order) :-0.9692078E-05 (-0.1765888E-07) number of electron 674.0000010 magnetization -0.0015873 augmentation part 200.1651974 magnetization -0.0009315 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.084214 electrons x Angstroem Tr[quadrupol] -14391.136590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -3.235660 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41644674 Ewald energy TEWEN = 353840.13990182 -Hartree energ DENC = -403749.10507737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33289181 PAW double counting = 61225.00642307 -59603.24927139 entropy T*S EENTRO = -0.00198550 eigenvalues EBANDS = -2535.91942485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42946236 eV energy without entropy = -416.42747686 energy(sigma->0) = -416.42880053 -------------------------------------------------------------------------------------------------------- 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 -73.8633 2 -73.8547 3 -73.8559 4 -73.8644 5 -73.8648 6 -73.8657 7 -73.8605 8 -73.8675 9 -73.8716 10 -73.8531 11 -73.8647 12 -73.8520 13 -73.8678 14 -73.8620 15 -73.8675 16 -73.8579 17 -74.3764 18 -74.3888 19 -74.3742 20 -74.3773 21 -74.3743 22 -74.3863 23 -74.3716 24 -74.3934 25 -74.3797 26 -74.3763 27 -74.3794 28 -74.3758 29 -74.3869 30 -74.3840 31 -74.3832 32 -74.3889 33 -74.4021 34 -74.3784 35 -74.4033 36 -74.3829 37 -74.3749 38 -74.3682 39 -74.3773 40 -74.3784 41 -74.3821 42 -74.3776 43 -74.3811 44 -74.3777 45 -74.3654 46 -74.3778 47 -74.4022 48 -74.3689 49 -73.8772 50 -73.8461 51 -73.8943 52 -73.8617 53 -73.9185 54 -73.8356 55 -73.8726 56 -73.8639 57 -73.8590 58 -73.8596 59 -73.8614 60 -73.8677 61 -73.8741 62 -73.9052 63 -73.8518 64 -73.8702 65 -39.6351 66 -39.6993 67 -39.5713 68 -40.0104 69 -76.7442 70 -76.2603 71 -76.7391 72 -76.2342 73 -95.2010 E-fermi : -0.2117 XC(G=0): -5.1275 alpha+bet : -5.3886 Fermi energy: -0.2116892072 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4536 1.00000 2 -20.9954 1.00000 3 -20.7633 1.00000 4 -20.0549 1.00000 5 -11.7811 1.00000 6 -9.8140 1.00000 7 -9.5128 1.00000 8 -8.5197 1.00000 9 -8.4476 1.00000 10 -7.9763 1.00000 11 -7.9732 1.00000 12 -7.9710 1.00000 13 -7.9703 1.00000 14 -7.9675 1.00000 15 -7.9638 1.00000 16 -7.3468 1.00000 17 -7.2893 1.00000 18 -7.1286 1.00000 19 -7.0432 1.00000 20 -7.0409 1.00000 21 -7.0372 1.00000 22 -6.9007 1.00000 23 -6.9005 1.00000 24 -6.8981 1.00000 25 -6.8967 1.00000 26 -6.8918 1.00000 27 -6.8833 1.00000 28 -6.8806 1.00000 29 -6.8774 1.00000 30 -6.8747 1.00000 31 -6.7865 1.00000 32 -6.4843 1.00000 33 -6.4381 1.00000 34 -6.4366 1.00000 35 -6.4354 1.00000 36 -6.1524 1.00000 37 -6.1376 1.00000 38 -6.1371 1.00000 39 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393 3.4993 0.00000 394 3.5035 0.00000 395 3.5216 0.00000 396 3.5432 0.00000 397 3.5754 0.00000 398 4.2911 0.00000 399 4.3714 0.00000 400 4.4428 0.00000 401 4.4788 0.00000 402 4.5127 0.00000 403 4.5408 0.00000 404 4.6372 0.00000 405 4.7987 0.00000 406 5.1338 0.00000 407 5.2583 0.00000 408 5.3334 0.00000 409 5.3497 0.00000 410 5.3791 0.00000 411 5.3878 0.00000 412 5.4201 0.00000 413 5.4451 0.00000 414 5.5448 0.00000 415 5.7284 0.00000 416 5.8162 0.00000 417 5.8269 0.00000 418 5.8795 0.00000 419 5.9268 0.00000 420 5.9480 0.00000 421 5.9618 0.00000 422 6.1420 0.00000 423 6.2812 0.00000 424 6.2993 0.00000 425 6.3699 0.00000 426 6.3993 0.00000 427 6.4083 0.00000 428 6.4583 0.00000 429 6.4886 0.00000 430 6.5557 0.00000 431 6.7123 0.00000 432 6.7499 0.00000 433 6.8284 0.00000 434 6.8455 0.00000 435 6.8717 0.00000 436 6.9063 0.00000 437 7.0161 0.00000 438 7.1152 0.00000 439 7.1750 0.00000 440 7.2002 0.00000 441 7.2557 0.00000 442 7.2906 0.00000 443 7.3172 0.00000 444 7.3390 0.00000 445 7.3845 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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) -37.72302 E6 (eV) : -19.9456 E8 (eV) : -17.7774 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389336.57494388748.31783************ -347.93576 -186.73556 -16.56062 Hartree399594.58147399131.37626************ -262.14626 -160.12448 27.81957 E(xc) -2990.49579 -2990.81677 -3009.20441 -0.34517 -0.26180 -0.19298 Local ************************807057.98482 598.31854 343.20413 -17.79583 n-local 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-.121E+02 -.143E-03 -.136E-03 -.282E-03 ----------------------------------------------------------------------------------------------- -.760E+02 -.604E+02 0.118E+02 -.256E-12 0.000E+00 -.978E-11 0.760E+02 0.604E+02 -.119E+02 -.131E-03 -.443E-03 0.589E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00229 6.36572 0.01906 0.000633 -0.001576 -0.007190 9.61917 8.76635 0.01616 -0.001104 -0.001433 -0.001723 8.23254 6.36683 0.01673 0.001474 -0.001173 -0.004341 6.84473 8.76691 0.02462 0.002730 -0.001626 -0.004232 12.38792 3.96445 0.02053 0.002201 -0.001146 -0.004789 11.00435 1.56240 0.03034 0.001102 0.000207 -0.000336 9.61803 3.96428 0.02046 0.000938 -0.000806 -0.007037 2.68905 1.56600 0.02085 0.001060 -0.001874 -0.003956 15.16062 8.76620 0.03017 0.003182 -0.000340 -0.003228 13.77260 6.36719 0.01587 0.002608 -0.001626 -0.002225 12.38784 8.76584 0.02314 0.002714 -0.001349 -0.001139 5.45940 6.36621 0.01451 0.003748 0.001724 -0.005111 8.23129 1.56259 0.02594 0.002339 0.000027 -0.003077 6.84671 3.96368 0.01887 0.003551 -0.000989 -0.010889 5.46025 1.56295 0.02477 0.000379 -0.001040 -0.007577 4.07374 3.96413 0.01491 -0.000502 -0.001230 -0.011253 12.38831 7.16110 2.31649 0.001149 -0.000967 -0.005925 11.00386 4.75792 2.31515 -0.000931 0.001986 -0.006256 9.61843 7.16425 2.31293 0.003443 -0.003081 -0.004690 13.77501 4.76049 2.30793 0.002442 -0.001885 -0.005752 11.00388 9.56127 2.32282 0.000864 0.003227 -0.007759 4.07747 2.36190 2.31802 0.000187 0.002800 -0.002650 8.23474 9.56621 2.31318 -0.002316 -0.003640 -0.001488 12.39375 2.35908 2.32267 -0.004145 0.000952 -0.004864 8.23213 4.76049 2.31017 -0.001858 0.000247 -0.005603 6.84467 7.16144 2.31223 0.000406 -0.003705 -0.002457 5.45914 4.75971 2.30509 -0.003001 -0.001643 -0.011761 15.16070 7.15942 2.31530 0.002053 0.000104 -0.004429 9.61918 2.35669 2.32070 -0.001002 0.004192 -0.003368 13.77403 9.56091 2.32557 0.002079 0.001331 -0.002945 6.84604 2.35948 2.32024 -0.001272 0.000333 -0.011211 16.54776 9.55590 2.33294 0.000446 0.003718 -0.007458 5.46165 3.15393 4.57113 -0.004665 -0.003230 -0.018488 4.07006 5.55428 4.55359 -0.005905 -0.001735 -0.011740 2.68555 3.15369 4.57515 -0.003651 -0.001328 -0.014777 12.38459 5.55159 4.56711 -0.003574 0.004536 -0.008565 6.84669 0.75717 4.58531 -0.002193 -0.002844 -0.014365 11.00299 7.95770 4.57862 0.003062 -0.000963 -0.010467 4.07338 0.75838 4.58056 0.000023 -0.000044 -0.010836 13.77417 7.96201 4.57568 0.001208 0.003559 -0.007314 9.62077 5.55445 4.56524 0.003721 0.000224 -0.025880 8.23878 3.15265 4.56941 -0.003871 -0.003701 -0.021989 6.84636 5.55575 4.55575 -0.007318 0.000317 -0.016530 11.00502 3.14851 4.57755 0.000443 -0.000305 -0.018277 8.23179 7.96884 4.56259 -0.002577 0.011189 -0.024273 1.30109 0.75558 4.58402 -0.001939 -0.000769 -0.006814 5.45978 7.95206 4.58708 -0.000936 0.007516 -0.018876 9.61860 0.75367 4.58873 0.002279 0.002043 -0.012798 6.84774 3.93987 6.84170 -0.005600 -0.009070 -0.063513 5.45746 1.54606 6.88267 -0.005556 -0.011099 -0.011627 4.05623 3.94176 6.84151 -0.007859 0.002004 -0.003842 8.23150 1.54952 6.88563 0.002417 -0.001956 -0.015546 5.45476 6.35007 6.84397 -0.003555 0.011907 -0.010937 15.15463 8.75503 6.88935 -0.001649 0.000855 -0.011483 13.75426 6.36030 6.84116 -0.005410 -0.003182 -0.004568 12.38478 8.75699 6.88400 -0.004644 -0.003086 -0.011982 2.68100 1.54618 6.88266 -0.001073 -0.000451 -0.016471 12.37851 3.95094 6.87507 0.009946 0.002068 -0.008635 10.99863 1.55051 6.88852 0.006263 -0.003381 -0.015048 9.62275 3.94847 6.86708 0.001263 0.014628 -0.011775 9.61627 8.75691 6.87682 0.003900 0.007468 -0.005059 8.24414 6.37095 6.82727 0.025550 0.000727 0.027073 6.84706 8.75631 6.88029 -0.005517 0.004101 -0.004174 11.00095 6.35416 6.87458 -0.003064 0.000916 0.004709 8.33194 3.67017 9.74805 0.424725 -1.652795 0.631698 8.27732 5.50119 8.86553 -0.506749 -0.176884 0.629437 5.56100 4.89287 9.56131 -0.128512 0.068634 -0.074716 4.69652 6.17402 9.55863 -0.153928 -0.086845 0.014858 7.58074 4.98885 9.42690 0.666776 0.418600 0.301767 4.69656 5.24655 9.24671 0.156521 0.183972 0.233330 8.49116 3.25462 10.74104 -0.068322 0.847856 -1.188946 6.41636 4.40427 11.58511 0.841476 0.127165 0.210969 7.82584 4.62353 11.24630 -1.237105 0.253668 -0.186811 ----------------------------------------------------------------------------------- total drift: -0.000318 -0.000122 -0.002198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1524813963 eV energy without entropy= -454.1504958986 energy(sigma->0) = -454.15181956 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 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 0.214 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 0.273 7.196 7.836 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.273 7.197 7.836 26 0.365 0.273 7.198 7.836 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 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 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 0.370 0.214 7.216 7.800 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.789 52 0.375 0.215 7.203 7.793 53 0.365 0.216 7.209 7.789 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.217 7.209 7.802 61 0.376 0.216 7.201 7.793 62 0.383 0.226 7.215 7.824 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.039 0.701 0.341 2.080 66 1.104 0.616 0.308 2.028 67 1.155 0.644 0.348 2.146 68 1.175 0.624 0.349 2.148 69 0.153 0.624 0.000 0.777 70 0.148 0.638 0.000 0.786 71 0.153 0.626 0.000 0.779 72 0.154 0.623 0.000 0.777 73 0.528 0.672 0.088 1.289 -------------------------------------------------- tot 29.30 21.38 462.29 512.96 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): 5951.079 User time (sec): 4690.088 System time (sec): 1260.991 Elapsed time (sec): 5956.437 Maximum memory used (kb): 219080. Average memory used (kb): N/A Minor page faults: 519712 Major page faults: 8 Voluntary context switches: 3677