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 2024.09.29 18:15:17 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 0.001- 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 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 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 21 2.77 41 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 28 2.77 24 2.77 27 2.77 18 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 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 35 2.77 27 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 2.77 18 2.77 31 2.77 27 2.77 26 2.77 42 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 27 2.77 26 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 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 49 2.78 35 2.78 27 2.78 42 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 22 2.77 44 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 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 40 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 0.158- 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 0.579 0.157- 18 2.76 36 2.76 25 2.77 19 2.77 42 2.77 62 2.77 38 2.77 43 2.77 44 2.78 45 2.78 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 43 2.78 33 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 47 2.77 62 2.77 43 2.78 41 2.78 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 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 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 2.77 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 2.77 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 2.77 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 2.77 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 52 2.77 64 2.77 49 2.77 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 0.663 0.235- 66 2.20 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 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 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.560 0.384 0.336- 71 1.07 69 1.56 73 1.82 66 2.04 66 0.461 0.573 0.305- 69 1.07 65 2.04 62 2.20 67 0.247 0.509 0.329- 70 1.00 68 1.55 68 0.102 0.643 0.329- 70 0.99 67 1.55 69 0.422 0.520 0.325- 66 1.07 65 1.56 70 0.150 0.546 0.318- 68 0.99 67 1.00 71 0.597 0.338 0.369- 65 1.07 72 0.349 0.460 0.398- 73 0.466 0.480 0.387- 65 1.82 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) 0.660871120 0.662993620 0.000660830 0.411110000 0.913019740 0.000556580 0.410991510 0.663107040 0.000579870 0.160827310 0.913078350 0.000850250 0.910892570 0.412900130 0.000709400 0.911189890 0.162725820 0.001043790 0.661071130 0.412882570 0.000709870 0.160989550 0.163103290 0.000719400 0.910927680 0.913002150 0.001039850 0.910663130 0.663146110 0.000547350 0.660852580 0.912966490 0.000796780 0.160893920 0.663036060 0.000501880 0.661057620 0.162743520 0.000894660 0.411133820 0.412819600 0.000656980 0.411103160 0.162785730 0.000857900 0.161007430 0.412865140 0.000521420 0.744464820 0.745831250 0.079740080 0.744743080 0.495534920 0.079695530 0.494456910 0.746168490 0.079616500 0.994550250 0.495812050 0.079446020 0.494607230 0.995797110 0.079959380 0.244781830 0.245979910 0.079790040 0.244586770 0.996332380 0.079623240 0.995044940 0.245689000 0.079948720 0.494610710 0.495810390 0.079520900 0.244424430 0.745877840 0.079588380 0.244534150 0.495730270 0.079355430 0.994616240 0.745649520 0.079698510 0.744906900 0.245433320 0.079879780 0.744482140 0.995767520 0.080049130 0.494618650 0.245732260 0.079871830 0.994933720 0.995235280 0.080307130 0.328368880 0.328486080 0.157348380 0.077881360 0.578479710 0.156743810 0.078013850 0.328461250 0.157488560 0.827958650 0.578188680 0.157208710 0.578117130 0.078863450 0.157836070 0.578027910 0.828791860 0.157606250 0.327912380 0.078988340 0.157671070 0.827765780 0.829229580 0.157502270 0.578500940 0.578500150 0.157155280 0.578951990 0.328355970 0.157298160 0.328217250 0.578642830 0.156829960 0.828652390 0.327918600 0.157573770 0.327527190 0.829912380 0.157068510 0.078012470 0.078693620 0.157788990 0.078360700 0.828184640 0.157904630 0.828317370 0.078487810 0.157953850 0.412505570 0.410362140 0.235549830 0.411728140 0.161053120 0.236914500 0.160610140 0.410533180 0.235498970 0.661745340 0.161402610 0.237025110 0.161357400 0.661299020 0.235603370 0.910979300 0.911835330 0.237143610 0.909379760 0.662432670 0.235481690 0.661053220 0.912038380 0.236959990 0.161302610 0.161030260 0.236918840 0.910740810 0.411482780 0.236650590 0.911281270 0.161492550 0.237117950 0.662272940 0.411207810 0.236418750 0.411339280 0.912019390 0.236707890 0.411795250 0.663422660 0.235038440 0.161613140 0.911965670 0.236825790 0.661374150 0.661792770 0.236623480 0.559681170 0.383545990 0.336172400 0.461463860 0.573154330 0.304643020 0.247206500 0.509484420 0.329245340 0.102417250 0.643170930 0.329033570 0.421602050 0.519808590 0.324709720 0.150011450 0.546038130 0.317998820 0.597413930 0.337935920 0.369200490 0.348529760 0.459701390 0.398389230 0.466228390 0.480367620 0.387194340 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) 0.66087112 0.66299362 0.00066083 0.41111000 0.91301974 0.00055658 0.41099151 0.66310704 0.00057987 0.16082731 0.91307835 0.00085025 0.91089257 0.41290013 0.00070940 0.91118989 0.16272582 0.00104379 0.66107113 0.41288257 0.00070987 0.16098955 0.16310329 0.00071940 0.91092768 0.91300215 0.00103985 0.91066313 0.66314611 0.00054735 0.66085258 0.91296649 0.00079678 0.16089392 0.66303606 0.00050188 0.66105762 0.16274352 0.00089466 0.41113382 0.41281960 0.00065698 0.41110316 0.16278573 0.00085790 0.16100743 0.41286514 0.00052142 0.74446482 0.74583125 0.07974008 0.74474308 0.49553492 0.07969553 0.49445691 0.74616849 0.07961650 0.99455025 0.49581205 0.07944602 0.49460723 0.99579711 0.07995938 0.24478183 0.24597991 0.07979004 0.24458677 0.99633238 0.07962324 0.99504494 0.24568900 0.07994872 0.49461071 0.49581039 0.07952090 0.24442443 0.74587784 0.07958838 0.24453415 0.49573027 0.07935543 0.99461624 0.74564952 0.07969851 0.74490690 0.24543332 0.07987978 0.74448214 0.99576752 0.08004913 0.49461865 0.24573226 0.07987183 0.99493372 0.99523528 0.08030713 0.32836888 0.32848608 0.15734838 0.07788136 0.57847971 0.15674381 0.07801385 0.32846125 0.15748856 0.82795865 0.57818868 0.15720871 0.57811713 0.07886345 0.15783607 0.57802791 0.82879186 0.15760625 0.32791238 0.07898834 0.15767107 0.82776578 0.82922958 0.15750227 0.57850094 0.57850015 0.15715528 0.57895199 0.32835597 0.15729816 0.32821725 0.57864283 0.15682996 0.82865239 0.32791860 0.15757377 0.32752719 0.82991238 0.15706851 0.07801247 0.07869362 0.15778899 0.07836070 0.82818464 0.15790463 0.82831737 0.07848781 0.15795385 0.41250557 0.41036214 0.23554983 0.41172814 0.16105312 0.23691450 0.16061014 0.41053318 0.23549897 0.66174534 0.16140261 0.23702511 0.16135740 0.66129902 0.23560337 0.91097930 0.91183533 0.23714361 0.90937976 0.66243267 0.23548169 0.66105322 0.91203838 0.23695999 0.16130261 0.16103026 0.23691884 0.91074081 0.41148278 0.23665059 0.91128127 0.16149255 0.23711795 0.66227294 0.41120781 0.23641875 0.41133928 0.91201939 0.23670789 0.41179525 0.66342266 0.23503844 0.16161314 0.91196567 0.23682579 0.66137415 0.66179277 0.23662348 0.55968117 0.38354599 0.33617240 0.46146386 0.57315433 0.30464302 0.24720650 0.50948442 0.32924534 0.10241725 0.64317093 0.32903357 0.42160205 0.51980859 0.32470972 0.15001145 0.54603813 0.31799882 0.59741393 0.33793592 0.36920049 0.34852976 0.45970139 0.39838923 0.46622839 0.48036762 0.38719434 position of ions in cartesian coordinates (Angst): 11.00228268 6.36575732 0.01919871 9.61921346 8.76639219 0.01616999 8.23252144 6.36684633 0.01684662 6.84467948 8.76695494 0.02470181 12.38786469 3.96447559 0.02060978 11.00433250 1.56241787 0.03032462 9.61802230 3.96430699 0.02062344 2.68902965 1.56604216 0.02090031 15.16054404 8.76622330 0.03021015 13.77254676 6.36722146 0.01590184 12.38778901 8.76588091 0.02314838 5.45932127 6.36616481 0.01458082 8.23123942 1.56258782 0.02599203 6.84664354 3.96370238 0.01908685 5.46025358 1.56299310 0.02492406 4.07376998 3.96413964 0.01514851 12.38828377 7.16112584 2.31664167 11.00386384 4.75789653 2.31534739 9.61834081 7.16436386 2.31305137 13.77498694 4.76055741 2.30809852 11.00381094 9.56118212 2.32301287 4.07744851 2.36178504 2.31809313 8.23482662 9.56632153 2.31324719 12.39392712 2.35899186 2.32270317 8.23219860 4.76054147 2.31027396 6.84464478 7.16157317 2.31223442 5.45918092 4.75977219 2.30546666 15.16067986 7.15938095 2.31543396 9.61925461 2.35653694 2.32070029 13.77398478 9.56089801 2.32562032 6.84599124 2.35940722 2.32046933 16.54776568 9.55578769 2.33311584 5.46153844 3.15397103 4.57134999 4.07023559 5.55429395 4.55378577 2.68573989 3.15373262 4.57542256 12.38465337 5.55149961 4.56729224 6.84670170 0.75721028 4.58551856 11.00290249 7.95767515 4.57884174 4.07339925 0.75840942 4.58072491 13.77414748 7.96187793 4.57582087 9.62066757 5.55449020 4.56573997 8.23900679 3.15272177 4.56989098 6.84658854 5.55586015 4.55628864 11.00498534 3.14852235 4.57789811 8.23183787 7.96843386 4.56321909 1.30115044 0.75557965 4.58415077 5.45977655 7.95184490 4.58751040 9.61856413 0.75360356 4.58894036 6.84822919 3.94010699 6.84329075 5.45757804 1.54635738 6.88293771 4.05643817 3.94174924 6.84181314 8.23143084 1.54971302 6.88615119 5.45483063 6.34948656 6.84484622 15.15464814 8.75502004 6.88959390 13.75436325 6.36037134 6.84131112 12.38486855 8.75696963 6.88425930 2.68100878 1.54613789 6.88306379 12.37832514 3.95086686 6.87527048 10.99850905 1.55057658 6.88884842 9.62206270 3.94822672 6.86853497 9.61621007 8.75678730 6.87693519 8.24318205 6.36987677 6.82843364 6.84722381 8.75627150 6.88036047 11.00120287 6.35422732 6.87448287 8.33129622 3.68263075 9.76661913 8.29345502 5.50316212 8.85061458 5.56505442 4.89183316 9.56537133 4.70087500 6.17542904 9.55921890 7.55579176 4.99096106 9.43360062 4.69009636 5.24280494 9.23863279 8.49679842 3.24470401 10.72616481 6.41244547 4.41383959 11.57416812 7.83192047 4.61226715 11.24892956 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4224819E+04 (-0.2538278E+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] -14389.264309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846394 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404351.77845886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66044560 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00108934 eigenvalues EBANDS = 2478.69272103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.81934289 eV energy without entropy = 4224.82043223 energy(sigma->0) = 4224.81970600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4327675E+04 (-0.3924938E+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] -14389.264309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846394 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404351.77845886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66044560 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00103090 eigenvalues EBANDS = -1848.98442345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.85568134 eV energy without entropy = -102.85671224 energy(sigma->0) = -102.85602498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3227167E+03 (-0.3021873E+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] -14389.264309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846394 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404351.77845886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66044560 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00720497 eigenvalues EBANDS = -2171.70728423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.57236806 eV energy without entropy = -425.57957303 energy(sigma->0) = -425.57476972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8606382E+01 (-0.8497219E+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] -14389.264309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846394 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404351.77845886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66044560 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01056278 eigenvalues EBANDS = -2180.31702386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.17874987 eV energy without entropy = -434.18931265 energy(sigma->0) = -434.18227080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2927526E+00 (-0.2918484E+00) number of electron 674.0000009 magnetization 69.7825048 augmentation part 188.6574179 magnetization 54.6408068 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14389.264309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98283E+01 rms(broyden)= 0.98280E+01 rms(prec ) = 0.98973E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846394 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404351.77845886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66044560 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01063921 eigenvalues EBANDS = -2180.60985292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.47150251 eV energy without entropy = -434.48214172 energy(sigma->0) = -434.47504891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9668 total energy-change (2. order) : 0.5672768E+02 (-0.1143861E+02) number of electron 674.0000010 magnetization 66.5836086 augmentation part 198.4732540 magnetization 47.9902230 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.125550 electrons x Angstroem Tr[quadrupol] -14380.140803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction 1.077767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67603E+01 rms(broyden)= 0.67601E+01 rms(prec ) = 0.69774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 1.0479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72962048 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403623.96548699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.70637484 PAW double counting = 51963.76720480 -50254.86692488 entropy T*S EENTRO = 0.00091724 eigenvalues EBANDS = -2770.85086285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.74382054 eV energy without entropy = -377.74473778 energy(sigma->0) = -377.74412629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10074 total energy-change (2. order) :-0.1461846E+03 (-0.1779748E+02) number of electron 674.0000009 magnetization 63.7389608 augmentation part 193.4648664 magnetization 52.5256147 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.290827 electrons x Angstroem Tr[quadrupol] -14400.383499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.153526 eV added-field ion interaction -53.840032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94234E+01 rms(broyden)= 0.94231E+01 rms(prec ) = 0.10960E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8488 1.3690 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.65875609 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404405.68133117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.87625716 PAW double counting = 56822.19505907 -55157.72151807 entropy T*S EENTRO = -0.01221059 eigenvalues EBANDS = -2021.97879873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -523.92844942 eV energy without entropy = -523.91623883 energy(sigma->0) = -523.92437922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.7301125E+02 (-0.8264979E+01) number of electron 674.0000010 magnetization 62.3032152 augmentation part 199.2554100 magnetization 48.9170315 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.277287 electrons x Angstroem Tr[quadrupol] -14394.938347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.151717 eV added-field ion interaction 73.905441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67786E+01 rms(broyden)= 0.67780E+01 rms(prec ) = 0.85792E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 1.6438 0.4864 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.40603908 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403889.45758426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.51770819 PAW double counting = 59776.64179550 -58145.84350836 entropy T*S EENTRO = -0.00962782 eigenvalues EBANDS = -2563.90735992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.91720077 eV energy without entropy = -450.90757295 energy(sigma->0) = -450.91399150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.6863233E+01 (-0.4242824E+01) number of electron 674.0000009 magnetization 60.0939797 augmentation part 200.3566834 magnetization 48.7431810 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.073679 electrons x Angstroem Tr[quadrupol] -14382.891875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.125800 eV added-field ion interaction -54.923584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66288E+01 rms(broyden)= 0.66284E+01 rms(prec ) = 0.92456E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7990 2.0491 0.7205 0.2991 0.1274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.60293004 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403683.62501671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.60337227 PAW double counting = 60696.21718097 -59075.05501345 entropy T*S EENTRO = -0.01242612 eigenvalues EBANDS = -2624.52033131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05396749 eV energy without entropy = -444.04154137 energy(sigma->0) = -444.04982545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10430 total energy-change (2. order) : 0.4752422E+02 (-0.4416140E+01) number of electron 674.0000010 magnetization 57.9401891 augmentation part 201.2708081 magnetization 40.1803628 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.130872 electrons x Angstroem Tr[quadrupol] -14395.184625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037413 eV added-field ion interaction 26.578244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44559E+01 rms(broyden)= 0.44555E+01 rms(prec ) = 0.53337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7538 2.2648 0.7808 0.3543 0.2626 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.19314523 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403904.26458938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.48419793 PAW double counting = 61643.84329864 -60030.78301530 entropy T*S EENTRO = 0.00390043 eigenvalues EBANDS = -2430.74201752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.52974315 eV energy without entropy = -396.53364357 energy(sigma->0) = -396.53104329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9615 total energy-change (2. order) : 0.1971797E+02 (-0.8023356E+00) number of electron 674.0000010 magnetization 57.0152225 augmentation part 201.0069661 magnetization 41.7181386 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.179902 electrons x Angstroem Tr[quadrupol] -14395.420264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000947 eV added-field ion interaction 3.691373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27519E+01 rms(broyden)= 0.27518E+01 rms(prec ) = 0.31031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7091 1.9794 0.7990 0.7990 0.2837 0.2837 0.1098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.34274080 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403972.92045497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.93853639 PAW double counting = 62215.18255808 -60605.44299005 entropy T*S EENTRO = 0.00990711 eigenvalues EBANDS = -2316.65740274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.81176856 eV energy without entropy = -376.82167568 energy(sigma->0) = -376.81507093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) : 0.2305507E+01 (-0.5531201E+00) number of electron 674.0000010 magnetization 56.0166625 augmentation part 200.9852309 magnetization 40.9505594 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.083071 electrons x Angstroem Tr[quadrupol] -14393.428067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction 0.465261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21713E+01 rms(broyden)= 0.21712E+01 rms(prec ) = 0.24954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6653 1.8707 0.8881 0.8881 0.3710 0.2651 0.2651 0.1093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11737334 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403942.81938812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.15604792 PAW double counting = 61578.66285630 -59960.09017623 entropy T*S EENTRO = -0.01123188 eigenvalues EBANDS = -2351.25707984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.50626168 eV energy without entropy = -374.49502980 energy(sigma->0) = -374.50251772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) : 0.4126994E+00 (-0.2368828E+00) number of electron 674.0000010 magnetization 54.7523522 augmentation part 200.8176213 magnetization 38.6896064 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.071033 electrons x Angstroem Tr[quadrupol] -14392.833663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -0.609775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13280E+01 rms(broyden)= 0.13280E+01 rms(prec ) = 0.13960E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6603 1.9476 0.9191 0.9191 0.6231 0.2770 0.2770 0.1093 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04239204 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403935.15250420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.34867292 PAW double counting = 61455.73739828 -59834.86686595 entropy T*S EENTRO = -0.00169694 eigenvalues EBANDS = -2357.93629525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.09356227 eV energy without entropy = -374.09186533 energy(sigma->0) = -374.09299662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) :-0.2806484E+01 (-0.1082047E+00) number of electron 674.0000010 magnetization 53.1366681 augmentation part 200.8079316 magnetization 37.0769917 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.231513 electrons x Angstroem Tr[quadrupol] -14392.870944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001568 eV added-field ion interaction -2.678141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11514E+01 rms(broyden)= 0.11514E+01 rms(prec ) = 0.12283E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6453 1.9952 0.9815 0.9815 0.6306 0.1093 0.3101 0.3101 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97260531 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403943.20114647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.78048361 PAW double counting = 61587.53576306 -59967.66057813 entropy T*S EENTRO = -0.01677107 eigenvalues EBANDS = -2347.04573922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.90004608 eV energy without entropy = -376.88327501 energy(sigma->0) = -376.89445572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) :-0.4327981E+01 (-0.9874074E-01) number of electron 674.0000010 magnetization 50.4577842 augmentation part 200.7383470 magnetization 34.0896875 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.273305 electrons x Angstroem Tr[quadrupol] -14393.174936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002185 eV added-field ion interaction -3.977024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11307E+01 rms(broyden)= 0.11307E+01 rms(prec ) = 0.12818E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 2.0176 1.1310 1.1310 0.6384 0.6384 0.3632 0.2725 0.2725 0.1093 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67310565 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403962.52984917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.10967211 PAW double counting = 61661.24349926 -60041.56125753 entropy T*S EENTRO = -0.00047444 eigenvalues EBANDS = -2327.89805936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.22802665 eV energy without entropy = -381.22755221 energy(sigma->0) = -381.22786850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.6253647E+01 (-0.2606676E+00) number of electron 674.0000010 magnetization 47.5249244 augmentation part 200.3892713 magnetization 31.9474226 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.132378 electrons x Angstroem Tr[quadrupol] -14394.129492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000513 eV added-field ion interaction -1.926312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97501E+00 rms(broyden)= 0.97498E+00 rms(prec ) = 0.10343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7303 2.0126 1.3920 1.3920 0.9659 0.5799 0.5799 0.1093 0.2791 0.2791 0.2329 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72548993 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404002.96731937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.56723528 PAW double counting = 61604.25300973 -59982.85546641 entropy T*S EENTRO = 0.00403523 eigenvalues EBANDS = -2293.94399479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.48167358 eV energy without entropy = -387.48570881 energy(sigma->0) = -387.48301866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11307 total energy-change (2. order) :-0.5129811E+01 (-0.1645109E+00) number of electron 674.0000010 magnetization 45.9963405 augmentation part 200.1468609 magnetization 31.1997248 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.028269 electrons x Angstroem Tr[quadrupol] -14394.844219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.411357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82137E+00 rms(broyden)= 0.82134E+00 rms(prec ) = 0.86299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7087 2.0232 1.4050 1.4050 1.0860 0.5526 0.5526 0.1093 0.3690 0.2763 0.2763 0.2446 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24093413 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404032.86944859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.43728458 PAW double counting = 61505.74152543 -59882.59584684 entropy T*S EENTRO = 0.00025695 eigenvalues EBANDS = -2269.30152740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.61148490 eV energy without entropy = -392.61174186 energy(sigma->0) = -392.61157056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.1222245E+01 (-0.3204029E-01) number of electron 674.0000010 magnetization 43.7151356 augmentation part 200.1059883 magnetization 29.1815878 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.061989 electrons x Angstroem Tr[quadrupol] -14394.975965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -0.902034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68463E+00 rms(broyden)= 0.68463E+00 rms(prec ) = 0.71065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 1.9339 1.9339 1.0905 1.0905 0.7115 0.7115 0.5555 0.1093 0.2768 0.2768 0.2849 0.2296 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75016795 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404038.72494600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.74258271 PAW double counting = 61477.50436498 -59853.96897503 entropy T*S EENTRO = -0.00208284 eigenvalues EBANDS = -2263.87017811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.83372952 eV energy without entropy = -393.83164668 energy(sigma->0) = -393.83303524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11058 total energy-change (2. order) :-0.2475084E+01 (-0.5378683E-01) number of electron 674.0000010 magnetization 40.9147118 augmentation part 200.1057816 magnetization 27.0988908 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.104288 electrons x Angstroem Tr[quadrupol] -14395.073873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction -0.895248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64164E+00 rms(broyden)= 0.64164E+00 rms(prec ) = 0.67100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7367 2.1819 2.1819 0.9555 0.9555 0.8734 0.8734 0.5741 0.1093 0.3679 0.2786 0.2786 0.2547 0.2231 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75674801 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404040.47966186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.15105480 PAW double counting = 61413.18541151 -59788.93117749 entropy T*S EENTRO = -0.00584641 eigenvalues EBANDS = -2263.72067886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.30881347 eV energy without entropy = -396.30296707 energy(sigma->0) = -396.30686467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11727 total energy-change (2. order) :-0.2787604E+01 (-0.7376094E-01) number of electron 674.0000010 magnetization 39.8013690 augmentation part 200.0962272 magnetization 27.0943714 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.147661 electrons x Angstroem Tr[quadrupol] -14395.194831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000638 eV added-field ion interaction -5.232663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58615E+00 rms(broyden)= 0.58614E+00 rms(prec ) = 0.60457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7176 2.1840 2.1840 0.9820 0.9820 0.9310 0.9310 0.4859 0.4859 0.1093 0.2807 0.2807 0.2549 0.2549 0.2176 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.41901414 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404043.87208888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.26404031 PAW double counting = 61349.90782315 -59724.96782013 entropy T*S EENTRO = -0.01790947 eigenvalues EBANDS = -2257.56481377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.09641784 eV energy without entropy = -399.07850836 energy(sigma->0) = -399.09044801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10653 total energy-change (2. order) :-0.9257547E+00 (-0.1247617E-01) number of electron 674.0000010 magnetization 37.3498229 augmentation part 200.0899009 magnetization 25.1481583 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.152181 electrons x Angstroem Tr[quadrupol] -14395.320035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000678 eV added-field ion interaction -7.208998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55557E+00 rms(broyden)= 0.55557E+00 rms(prec ) = 0.56652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7640 2.2567 2.2567 1.2154 1.2154 1.0162 1.0162 0.5566 0.5204 0.5204 0.1093 0.2777 0.2777 0.3105 0.2517 0.2050 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.44263866 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404045.60427364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.51295058 PAW double counting = 61349.18321646 -59724.30461620 entropy T*S EENTRO = -0.02223639 eigenvalues EBANDS = -2253.96518880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.02217252 eV energy without entropy = -399.99993613 energy(sigma->0) = -400.01476039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11829 total energy-change (2. order) :-0.2033842E+01 (-0.4391751E-01) number of electron 674.0000010 magnetization 31.5917535 augmentation part 200.0617343 magnetization 20.4227104 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.148951 electrons x Angstroem Tr[quadrupol] -14395.696230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000649 eV added-field ion interaction -7.056015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52423E+00 rms(broyden)= 0.52423E+00 rms(prec ) = 0.53489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8493 3.7142 2.0371 1.4484 1.4484 0.9601 0.9601 0.6979 0.6215 0.6215 0.1093 0.3358 0.2781 0.2781 0.2641 0.2433 0.2042 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.59565027 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404050.17629968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.86062307 PAW double counting = 61357.66551170 -59733.12828687 entropy T*S EENTRO = -0.01943896 eigenvalues EBANDS = -2249.58911090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.05601455 eV energy without entropy = -402.03657559 energy(sigma->0) = -402.04953490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14025 total energy-change (2. order) :-0.4163798E+01 (-0.1832718E+00) number of electron 674.0000010 magnetization 26.4276390 augmentation part 199.9842336 magnetization 17.4411271 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.182434 electrons x Angstroem Tr[quadrupol] -14396.100523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000974 eV added-field ion interaction -8.642123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55228E+00 rms(broyden)= 0.55226E+00 rms(prec ) = 0.58879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 5.6600 2.1105 1.5464 1.5464 0.9428 0.9428 0.7715 0.6525 0.6525 0.4436 0.1093 0.2774 0.2774 0.3175 0.2526 0.2382 0.2051 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.00921775 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404050.93919623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.60185386 PAW double counting = 61307.61405775 -59683.30416331 entropy T*S EENTRO = -0.01743853 eigenvalues EBANDS = -2247.91948080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.21981268 eV energy without entropy = -406.20237416 energy(sigma->0) = -406.21399984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13813 total energy-change (2. order) :-0.3377287E+01 (-0.1222560E+00) number of electron 674.0000010 magnetization 22.1600833 augmentation part 199.9264582 magnetization 15.3533668 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.217343 electrons x Angstroem Tr[quadrupol] -14396.183590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001382 eV added-field ion interaction -9.647363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65617E+00 rms(broyden)= 0.65615E+00 rms(prec ) = 0.72122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 7.1189 2.1242 1.6042 1.6042 0.9692 0.9692 0.6791 0.6791 0.6944 0.4589 0.1093 0.3342 0.2775 0.2775 0.2543 0.2543 0.2159 0.2051 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.00356962 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404039.33184109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.81343093 PAW double counting = 61225.92180674 -59601.54232493 entropy T*S EENTRO = -0.02809685 eigenvalues EBANDS = -2259.16898142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59710018 eV energy without entropy = -409.56900333 energy(sigma->0) = -409.58773456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12592 total energy-change (2. order) :-0.1553341E+01 (-0.5902223E-01) number of electron 674.0000010 magnetization 21.3602944 augmentation part 199.9285952 magnetization 16.4866798 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.231796 electrons x Angstroem Tr[quadrupol] -14396.218709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001572 eV added-field ion interaction -8.905737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61102E+00 rms(broyden)= 0.61101E+00 rms(prec ) = 0.66120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 7.1370 2.1238 1.6061 1.6061 0.9705 0.9705 0.6812 0.6812 0.6901 0.4527 0.1093 0.3347 0.2775 0.2775 0.2543 0.2543 0.2160 0.2051 0.1864 0.0142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74500535 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404024.80641669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33480053 PAW double counting = 61175.74101285 -59551.59074771 entropy T*S EENTRO = -0.02622001 eigenvalues EBANDS = -2274.28321245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15044131 eV energy without entropy = -411.12422130 energy(sigma->0) = -411.14170131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10407 total energy-change (2. order) :-0.4777345E+00 (-0.2988627E-02) number of electron 674.0000010 magnetization 22.4298162 augmentation part 199.9269374 magnetization 17.9890446 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.230968 electrons x Angstroem Tr[quadrupol] -14396.232617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001561 eV added-field ion interaction -8.184788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60969E+00 rms(broyden)= 0.60969E+00 rms(prec ) = 0.65660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9381 7.0137 2.1162 1.5706 1.5706 0.9544 0.9544 0.5830 0.6848 0.6587 0.6587 0.4686 0.4131 0.1093 0.2786 0.2786 0.2967 0.2639 0.2371 0.2047 0.2128 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.46596611 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404021.42496504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83908877 PAW double counting = 61171.25152341 -59547.21841084 entropy T*S EENTRO = -0.02340238 eigenvalues EBANDS = -2278.25331269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62817583 eV energy without entropy = -411.60477345 energy(sigma->0) = -411.62037503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) : 0.1844085E+00 (-0.2076548E-02) number of electron 674.0000010 magnetization 24.3835828 augmentation part 199.9344911 magnetization 19.2665051 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.226648 electrons x Angstroem Tr[quadrupol] -14396.348911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001503 eV added-field ion interaction -7.355458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57179E+00 rms(broyden)= 0.57179E+00 rms(prec ) = 0.61278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 6.8489 1.7220 2.0818 1.5420 1.5420 0.9519 0.9519 0.6847 0.6847 0.6591 0.5350 0.5350 0.1093 0.2777 0.2777 0.3432 0.3123 0.2522 0.2458 0.2049 0.2132 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.29535390 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404026.67095877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03255118 PAW double counting = 61181.71050528 -59557.56410018 entropy T*S EENTRO = -0.02904249 eigenvalues EBANDS = -2273.95341303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44376728 eV energy without entropy = -411.41472480 energy(sigma->0) = -411.43408645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11203 total energy-change (2. order) : 0.1791134E+00 (-0.4523831E-02) number of electron 674.0000010 magnetization 27.6201051 augmentation part 199.9350124 magnetization 21.3095197 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.226573 electrons x Angstroem Tr[quadrupol] -14396.420871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction -8.029057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54090E+00 rms(broyden)= 0.54089E+00 rms(prec ) = 0.57876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9917 6.6977 3.0880 2.0379 1.5266 1.5266 0.9695 0.9695 0.7037 0.7037 0.6368 0.6368 0.6672 0.1093 0.3736 0.2777 0.2777 0.3139 0.2520 0.2471 0.2140 0.2051 0.2003 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.62175584 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404033.25519703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29157647 PAW double counting = 61211.90705798 -59587.84213603 entropy T*S EENTRO = -0.02879618 eigenvalues EBANDS = -2266.69425177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26465389 eV energy without entropy = -411.23585771 energy(sigma->0) = -411.25505516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11735 total energy-change (2. order) : 0.6506685E-01 (-0.7069055E-02) number of electron 674.0000010 magnetization 32.6988162 augmentation part 199.9443556 magnetization 24.6542161 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.229295 electrons x Angstroem Tr[quadrupol] -14396.442841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001538 eV added-field ion interaction -8.809611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49378E+00 rms(broyden)= 0.49377E+00 rms(prec ) = 0.52543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 6.6094 5.9616 1.9978 1.5203 1.5203 1.0763 1.0763 0.7439 0.7439 0.6710 0.6710 0.6602 0.4960 0.1093 0.3490 0.2779 0.2779 0.3033 0.2570 0.2428 0.2132 0.2049 0.1784 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.84116513 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404037.44904335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.53479379 PAW double counting = 61266.30147688 -59642.71184047 entropy T*S EENTRO = -0.01616061 eigenvalues EBANDS = -2261.43531524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19958704 eV energy without entropy = -411.18342643 energy(sigma->0) = -411.19420017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13917 total energy-change (2. order) : 0.1656359E+00 (-0.1856660E-01) number of electron 674.0000010 magnetization 33.4488885 augmentation part 199.9943934 magnetization 23.6559157 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.236174 electrons x Angstroem Tr[quadrupol] -14396.344903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001632 eV added-field ion interaction -9.778575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61873E+00 rms(broyden)= 0.61872E+00 rms(prec ) = 0.63903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0517 6.6201 5.9001 1.9980 1.5197 1.5197 1.0756 1.0756 0.7438 0.7438 0.6712 0.6712 0.6611 0.4961 0.1093 0.3489 0.2779 0.2779 0.3033 0.2569 0.2428 0.2132 0.2049 0.1783 0.1724 0.0105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.87210821 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404032.37217353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09399583 PAW double counting = 61328.91520405 -59706.23967679 entropy T*S EENTRO = -0.00793232 eigenvalues EBANDS = -2265.03081344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03395117 eV energy without entropy = -411.02601885 energy(sigma->0) = -411.03130706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) :-0.2538737E-01 (-0.5368729E-03) number of electron 674.0000010 magnetization 21.4898916 augmentation part 199.9968166 magnetization 11.5410902 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.238010 electrons x Angstroem Tr[quadrupol] -14396.355739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001657 eV added-field ion interaction -9.854581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64843E+00 rms(broyden)= 0.64843E+00 rms(prec ) = 0.66830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0375 8.6161 1.9892 1.9892 2.0034 1.5400 1.5400 1.1301 1.1301 0.7430 0.7430 0.7182 0.6784 0.6784 0.5867 0.1093 0.3730 0.2779 0.2779 0.3112 0.2750 0.2534 0.2437 0.2132 0.2049 0.1762 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.79607689 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -404033.07348696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.12067707 PAW double counting = 61337.01280810 -59714.39684497 entropy T*S EENTRO = -0.00697457 eigenvalues EBANDS = -2264.24693092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05933854 eV energy without entropy = -411.05236397 energy(sigma->0) = -411.05701368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16682 total energy-change (2. order) :-0.1417255E+01 (-0.6663863E-01) number of electron 674.0000010 magnetization 15.0171396 augmentation part 200.0402255 magnetization 9.3865928 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.188602 electrons x Angstroem Tr[quadrupol] -14395.715824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001041 eV added-field ion interaction -7.246185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53810E+00 rms(broyden)= 0.53806E+00 rms(prec ) = 0.54638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 11.7763 2.3122 2.3122 1.9978 1.5872 1.5872 1.2206 1.2206 0.7592 0.7592 0.6801 0.6801 0.6314 0.6314 0.4420 0.1093 0.2779 0.2779 0.3343 0.3059 0.2608 0.2608 0.2424 0.2132 0.2049 0.1765 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.40508946 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403990.05628131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06652310 PAW double counting = 61198.93277081 -59576.04864099 entropy T*S EENTRO = -0.03231217 eigenvalues EBANDS = -2309.47907882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47659310 eV energy without entropy = -412.44428092 energy(sigma->0) = -412.46582237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15758 total energy-change (2. order) :-0.9879441E-01 (-0.2112219E-01) number of electron 674.0000010 magnetization 8.7092847 augmentation part 200.0420779 magnetization 6.0668121 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.152032 electrons x Angstroem Tr[quadrupol] -14395.202127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000676 eV added-field ion interaction -5.841153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60111E+00 rms(broyden)= 0.60109E+00 rms(prec ) = 0.61195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 14.9541 2.3352 2.3352 2.0025 1.6287 1.6287 1.2464 1.2464 0.7539 0.7539 0.7077 0.7077 0.5983 0.5983 0.4703 0.1093 0.2779 0.2779 0.3291 0.3291 0.2907 0.2598 0.2416 0.2131 0.2046 0.2034 0.1763 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.81048536 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403960.85233226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70309041 PAW double counting = 61149.35254604 -59526.67052447 entropy T*S EENTRO = -0.00850482 eigenvalues EBANDS = -2339.64548458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57538750 eV energy without entropy = -412.56688268 energy(sigma->0) = -412.57255256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15126 total energy-change (2. order) :-0.9016827E+00 (-0.1575542E-01) number of electron 674.0000010 magnetization 5.5633579 augmentation part 200.0558940 magnetization 4.3614303 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.121128 electrons x Angstroem Tr[quadrupol] -14394.722946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -2.846806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39272E+00 rms(broyden)= 0.39271E+00 rms(prec ) = 0.40003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 16.2097 2.3300 2.3300 2.0163 1.6445 1.6445 1.2376 1.2376 0.7400 0.7400 0.7130 0.7130 0.5641 0.5641 0.4412 0.3720 0.3720 0.1093 0.2779 0.2779 0.3037 0.2633 0.2377 0.2377 0.2132 0.2049 0.1761 0.1721 0.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80507909 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403937.24076191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63932839 PAW double counting = 61114.34014008 -59491.78492485 entropy T*S EENTRO = 0.01765025 eigenvalues EBANDS = -2365.98891811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47707022 eV energy without entropy = -413.49472048 energy(sigma->0) = -413.48295364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12370 total energy-change (2. order) :-0.5100827E+00 (-0.3498020E-02) number of electron 674.0000010 magnetization 5.5246370 augmentation part 200.0707402 magnetization 4.6588608 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.114506 electrons x Angstroem Tr[quadrupol] -14394.421812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -2.691178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26273E+00 rms(broyden)= 0.26273E+00 rms(prec ) = 0.26780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 16.1990 2.3472 2.3472 2.0179 1.6418 1.6418 1.2357 1.2357 0.7358 0.7358 0.7038 0.7038 0.5733 0.5733 0.4633 0.1093 0.2486 0.2486 0.2779 0.2779 0.3186 0.3186 0.3004 0.2622 0.2412 0.2132 0.2048 0.1723 0.1756 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96075336 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403924.88866927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06196956 PAW double counting = 61101.34245576 -59478.81682930 entropy T*S EENTRO = 0.00970637 eigenvalues EBANDS = -2378.39187619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98715289 eV energy without entropy = -413.99685926 energy(sigma->0) = -413.99038835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) :-0.2599165E-01 (-0.2423260E-03) number of electron 674.0000010 magnetization 5.1521844 augmentation part 200.0707011 magnetization 4.3104127 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.114322 electrons x Angstroem Tr[quadrupol] -14394.356695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction -2.686840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24966E+00 rms(broyden)= 0.24966E+00 rms(prec ) = 0.25471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3089 17.9418 2.4800 2.4800 1.7771 1.7771 1.8046 1.2610 1.2610 0.9600 0.9600 0.6854 0.6854 0.7165 0.7165 0.6129 0.6129 0.4949 0.1093 0.3593 0.2779 0.2779 0.3323 0.3046 0.2578 0.2540 0.2431 0.2132 0.2049 0.1764 0.1720 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96509212 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403922.73931148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03093422 PAW double counting = 61105.90400056 -59483.40344117 entropy T*S EENTRO = 0.00905823 eigenvalues EBANDS = -2380.51481385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01314455 eV energy without entropy = -414.02220278 energy(sigma->0) = -414.01616396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14526 total energy-change (2. order) :-0.4707419E+00 (-0.3497309E-02) number of electron 674.0000010 magnetization 3.2646231 augmentation part 200.1071014 magnetization 2.5622896 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.085045 electrons x Angstroem Tr[quadrupol] -14393.691358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -0.730059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17967E+00 rms(broyden)= 0.17967E+00 rms(prec ) = 0.18573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 20.1410 2.2193 2.2193 2.1132 2.1132 1.5495 1.4294 1.4294 1.0092 1.0092 0.6957 0.6957 0.6881 0.6881 0.5846 0.5846 0.5498 0.4918 0.1093 0.3541 0.2779 0.2779 0.3134 0.2946 0.2540 0.2540 0.2426 0.2132 0.2049 0.1764 0.1720 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92204416 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403895.26527860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37194849 PAW double counting = 61167.63394590 -59545.89432913 entropy T*S EENTRO = 0.00663578 eigenvalues EBANDS = -2408.99418983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48388641 eV energy without entropy = -414.49052219 energy(sigma->0) = -414.48609833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14205 total energy-change (2. order) :-0.4358127E+00 (-0.2981055E-02) number of electron 674.0000010 magnetization 1.6888711 augmentation part 200.1426702 magnetization 1.3465181 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.063030 electrons x Angstroem Tr[quadrupol] -14392.961173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -0.353018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10416E+00 rms(broyden)= 0.10416E+00 rms(prec ) = 0.10841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 21.2074 2.1048 2.1048 2.2279 2.2279 1.5183 1.5183 1.5437 1.0599 1.0599 0.7745 0.7745 0.6739 0.6739 0.6384 0.6127 0.6127 0.4297 0.1093 0.3833 0.3517 0.2779 0.2779 0.3102 0.2776 0.2580 0.2470 0.2443 0.2049 0.2132 0.1764 0.1720 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29918040 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403870.09564071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76718058 PAW double counting = 61188.20587083 -59566.90083440 entropy T*S EENTRO = -0.00028340 eigenvalues EBANDS = -2433.93050927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91969915 eV energy without entropy = -414.91941575 energy(sigma->0) = -414.91960468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13328 total energy-change (2. order) :-0.4110032E+00 (-0.2012077E-02) number of electron 674.0000010 magnetization 1.2681973 augmentation part 200.1578853 magnetization 1.2286032 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.019622 electrons x Angstroem Tr[quadrupol] -14392.355678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.812440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99199E-01 rms(broyden)= 0.99196E-01 rms(prec ) = 0.10937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 21.4483 2.2569 2.2569 2.0712 2.0712 1.5706 1.5706 1.5556 1.0939 1.0939 0.8060 0.8060 0.6723 0.6723 0.6518 0.5954 0.5954 0.4527 0.4527 0.1093 0.3557 0.2779 0.2779 0.3149 0.2860 0.2666 0.2049 0.2132 0.2476 0.2476 0.2373 0.1764 0.1720 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83986356 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403851.70273238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28755557 PAW double counting = 61182.73985352 -59561.43678292 entropy T*S EENTRO = -0.00262979 eigenvalues EBANDS = -2451.79116673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33070234 eV energy without entropy = -415.32807255 energy(sigma->0) = -415.32982574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.2050531E+00 (-0.8252605E-03) number of electron 674.0000010 magnetization 1.1993857 augmentation part 200.1592188 magnetization 1.2402001 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.000672 electrons x Angstroem Tr[quadrupol] -14392.054325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.037851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84273E-01 rms(broyden)= 0.84271E-01 rms(prec ) = 0.95468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 21.7423 2.4023 2.4023 2.0222 2.0222 1.5421 1.5421 1.5619 1.1493 1.1493 0.8585 0.8585 0.6883 0.6883 0.6100 0.6100 0.6531 0.6650 0.5307 0.1093 0.3614 0.3448 0.2779 0.2779 0.3068 0.2852 0.2550 0.2510 0.2429 0.2132 0.2049 0.1671 0.1720 0.1762 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69016598 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403841.82870645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06231177 PAW double counting = 61181.76455196 -59560.40090138 entropy T*S EENTRO = -0.00224014 eigenvalues EBANDS = -2462.55627400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53575543 eV energy without entropy = -415.53351529 energy(sigma->0) = -415.53500871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12520 total energy-change (2. order) :-0.1528901E+00 (-0.1779177E-02) number of electron 674.0000010 magnetization 0.8756241 augmentation part 200.1545956 magnetization 0.9068120 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.006261 electrons x Angstroem Tr[quadrupol] -14391.496992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.389988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67419E-01 rms(broyden)= 0.67417E-01 rms(prec ) = 0.71126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 22.3990 2.6041 2.6041 2.0253 2.0253 1.5507 1.5507 1.3982 1.3982 0.9576 0.9576 0.7281 0.7281 0.7892 0.7892 0.6369 0.6369 0.6166 0.5238 0.4746 0.1093 0.3616 0.2779 0.2779 0.3223 0.3045 0.2760 0.2559 0.2496 0.2432 0.2132 0.2049 0.1764 0.1720 0.1669 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04230148 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403826.32973101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90092073 PAW double counting = 61183.88441108 -59562.36954136 entropy T*S EENTRO = -0.00261175 eigenvalues EBANDS = -2478.54973150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68864551 eV energy without entropy = -415.68603376 energy(sigma->0) = -415.68777493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12588 total energy-change (2. order) :-0.1193861E-02 (-0.1699197E-02) number of electron 674.0000010 magnetization 0.6026724 augmentation part 200.1548516 magnetization 0.6714253 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.007584 electrons x Angstroem Tr[quadrupol] -14390.862569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.449755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64555E-01 rms(broyden)= 0.64554E-01 rms(prec ) = 0.68121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 22.7371 2.5891 2.5891 2.0315 2.0315 1.8500 1.6580 1.3701 1.3701 1.0032 1.0032 0.8883 0.7620 0.7620 0.6614 0.6614 0.6646 0.5982 0.5982 0.4879 0.1093 0.3684 0.3480 0.2779 0.2779 0.3095 0.2904 0.2049 0.2132 0.2699 0.2551 0.2431 0.2492 0.1764 0.1720 0.1670 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10206822 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403807.87449347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87100921 PAW double counting = 61184.62419625 -59562.98658361 entropy T*S EENTRO = -0.00230259 eigenvalues EBANDS = -2497.15907021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68983937 eV energy without entropy = -415.68753679 energy(sigma->0) = -415.68907184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11219 total energy-change (2. order) :-0.9560343E-01 (-0.4863732E-03) number of electron 674.0000010 magnetization 0.4188470 augmentation part 200.1556444 magnetization 0.5153573 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.012483 electrons x Angstroem Tr[quadrupol] -14390.611908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.740287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55968E-01 rms(broyden)= 0.55967E-01 rms(prec ) = 0.58538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 22.9692 2.5808 2.5808 2.4825 2.0454 2.0454 1.6548 1.4330 1.4330 1.0552 1.0552 0.8196 0.8196 0.8610 0.6803 0.6803 0.5931 0.5931 0.6141 0.5899 0.4687 0.1093 0.3599 0.2779 0.2779 0.3380 0.3082 0.2859 0.2049 0.2132 0.2565 0.2431 0.2531 0.2478 0.1764 0.1720 0.1671 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39259755 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403799.49321259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76234610 PAW double counting = 61178.11429442 -59556.37622763 entropy T*S EENTRO = -0.00178973 eigenvalues EBANDS = -2505.91878775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78544280 eV energy without entropy = -415.78365307 energy(sigma->0) = -415.78484622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11701 total energy-change (2. order) :-0.8675976E-01 (-0.7008843E-03) number of electron 674.0000010 magnetization 0.3037102 augmentation part 200.1572095 magnetization 0.4014740 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.010397 electrons x Angstroem Tr[quadrupol] -14390.254042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.616609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51986E-01 rms(broyden)= 0.51986E-01 rms(prec ) = 0.56084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 23.1308 3.7888 2.0520 2.0520 2.2370 2.2370 1.7842 1.4988 1.4988 1.1318 1.1318 0.8485 0.8485 0.7046 0.7046 0.7065 0.6827 0.6827 0.6104 0.6104 0.4759 0.1093 0.3720 0.3720 0.2779 0.2779 0.3260 0.3038 0.2837 0.2049 0.2132 0.2532 0.2532 0.2438 0.2438 0.1764 0.1720 0.1671 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26892064 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403788.45857051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65752116 PAW double counting = 61173.30515130 -59551.47175737 entropy T*S EENTRO = -0.00125942 eigenvalues EBANDS = -2516.90754519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87220256 eV energy without entropy = -415.87094315 energy(sigma->0) = -415.87178276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12261 total energy-change (2. order) :-0.6694365E-01 (-0.9694315E-03) number of electron 674.0000010 magnetization 0.0808961 augmentation part 200.1578617 magnetization 0.1639356 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.006666 electrons x Angstroem Tr[quadrupol] -14389.767779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.355550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40950E-01 rms(broyden)= 0.40949E-01 rms(prec ) = 0.47923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 23.3567 4.8061 2.3353 2.3353 2.0419 2.0419 1.8264 1.4103 1.4103 1.1830 1.1830 0.9431 0.9431 0.7502 0.7502 0.7307 0.7307 0.6914 0.5988 0.5988 0.5673 0.4581 0.1093 0.3565 0.3565 0.2779 0.2779 0.3100 0.3056 0.2809 0.2049 0.2132 0.2558 0.2495 0.2430 0.2430 0.1764 0.1720 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29676295 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403774.53946930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56313449 PAW double counting = 61174.81750714 -59552.92474796 entropy T*S EENTRO = -0.00135545 eigenvalues EBANDS = -2529.88631491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93914622 eV energy without entropy = -415.93779077 energy(sigma->0) = -415.93869440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11930 total energy-change (2. order) :-0.1209619E+00 (-0.6275722E-03) number of electron 674.0000010 magnetization -0.1481037 augmentation part 200.1553377 magnetization -0.0693546 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.022044 electrons x Angstroem Tr[quadrupol] -14389.494500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.110027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30767E-01 rms(broyden)= 0.30767E-01 rms(prec ) = 0.37948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 23.5624 5.9111 2.4670 2.4670 2.0393 2.0393 1.8983 1.4058 1.4058 1.2002 1.2002 1.0018 1.0018 0.7902 0.7902 0.7060 0.7060 0.5920 0.5920 0.6647 0.6137 0.4825 0.1093 0.3977 0.3977 0.3471 0.2779 0.2779 0.3098 0.2983 0.2796 0.2049 0.2132 0.2552 0.2505 0.2425 0.2425 0.1764 0.1720 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54227373 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403766.33171605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42340495 PAW double counting = 61172.40862658 -59550.45008178 entropy T*S EENTRO = -0.00116748 eigenvalues EBANDS = -2537.38678486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06010810 eV energy without entropy = -416.05894062 energy(sigma->0) = -416.05971894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11233 total energy-change (2. order) :-0.6591176E-01 (-0.2730397E-03) number of electron 674.0000010 magnetization -0.2404103 augmentation part 200.1536245 magnetization -0.1474519 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.031956 electrons x Angstroem Tr[quadrupol] -14389.389428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.513811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24330E-01 rms(broyden)= 0.24329E-01 rms(prec ) = 0.27177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 23.6590 7.8113 2.5140 2.5140 2.0364 2.0364 1.9866 1.4150 1.4150 1.3787 1.3787 1.0171 1.0171 0.8145 0.8145 0.7135 0.7135 0.6566 0.6493 0.6493 0.6087 0.6087 0.4616 0.1093 0.3814 0.3636 0.2779 0.2779 0.3283 0.3051 0.2950 0.2754 0.2049 0.2132 0.2556 0.2500 0.2424 0.2424 0.1764 0.1720 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.13847427 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403763.10688281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34592827 PAW double counting = 61172.85823622 -59550.90168344 entropy T*S EENTRO = -0.00125891 eigenvalues EBANDS = -2540.19417027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12601986 eV energy without entropy = -416.12476095 energy(sigma->0) = -416.12560022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11306 total energy-change (2. order) :-0.9334008E-01 (-0.2154684E-03) number of electron 674.0000010 magnetization -0.2146021 augmentation part 200.1536641 magnetization -0.1233714 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.043817 electrons x Angstroem Tr[quadrupol] -14389.303100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -1.944929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21660E-01 rms(broyden)= 0.21659E-01 rms(prec ) = 0.25120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 23.6526 9.0858 2.6526 2.6526 2.0359 2.0359 1.9059 1.4254 1.4254 1.5168 1.5168 1.0263 1.0263 0.8205 0.8205 0.7197 0.7197 0.6919 0.6919 0.6724 0.6083 0.6083 0.4961 0.1093 0.4130 0.3664 0.3664 0.2779 0.2779 0.3205 0.3042 0.2911 0.2751 0.2049 0.2132 0.2553 0.2502 0.2423 0.2423 0.1764 0.1720 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70732907 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403760.97216352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24556202 PAW double counting = 61180.03524831 -59558.15966997 entropy T*S EENTRO = -0.00164102 eigenvalues EBANDS = -2541.80936166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21935994 eV energy without entropy = -416.21771892 energy(sigma->0) = -416.21881293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.6746861E-01 (-0.8591787E-04) number of electron 674.0000010 magnetization -0.1558704 augmentation part 200.1549711 magnetization -0.0817558 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.053692 electrons x Angstroem Tr[quadrupol] -14389.294811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -2.223084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16709E-01 rms(broyden)= 0.16708E-01 rms(prec ) = 0.19094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 23.5411 10.2777 2.7474 2.7474 2.0385 2.0385 1.9297 1.9297 1.4318 1.4318 1.2327 1.0229 1.0229 0.8150 0.8150 0.7180 0.7180 0.7910 0.7910 0.6001 0.6001 0.6623 0.6148 0.4455 0.1093 0.3735 0.3735 0.2779 0.2779 0.3300 0.3054 0.2989 0.2803 0.2049 0.2132 0.2609 0.2562 0.2499 0.2424 0.2424 0.1764 0.1720 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42914631 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403760.85877499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17948523 PAW double counting = 61182.78534687 -59560.95419765 entropy T*S EENTRO = -0.00180881 eigenvalues EBANDS = -2541.60136234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28682855 eV energy without entropy = -416.28501973 energy(sigma->0) = -416.28622561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10859 total energy-change (2. order) :-0.3557099E-01 (-0.5310981E-04) number of electron 674.0000010 magnetization -0.1006813 augmentation part 200.1559855 magnetization -0.0507926 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.063648 electrons x Angstroem Tr[quadrupol] -14389.332128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction -2.445398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10179E-01 rms(broyden)= 0.10178E-01 rms(prec ) = 0.10512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 23.2453 10.8976 2.7239 1.8688 1.8688 2.0445 2.0445 1.6828 1.6828 0.9667 0.9667 0.8017 0.8017 0.7413 0.7413 0.7563 0.6131 0.5185 0.5185 0.5428 0.4024 0.3591 0.3514 0.3514 0.3063 0.3063 0.3041 0.1764 0.1718 0.1675 0.1670 0.1993 0.1997 0.2141 0.2768 0.2501 0.2501 0.2417 0.2506 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.20679810 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403761.96473792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15109903 PAW double counting = 61181.94515832 -59560.12634524 entropy T*S EENTRO = -0.00187327 eigenvalues EBANDS = -2540.26783537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32239954 eV energy without entropy = -416.32052626 energy(sigma->0) = -416.32177511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10350 total energy-change (2. order) :-0.5116501E-02 (-0.1588842E-04) number of electron 674.0000010 magnetization -0.0242723 augmentation part 200.1551897 magnetization 0.0110039 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.067746 electrons x Angstroem Tr[quadrupol] -14389.345492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -2.602851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67773E-02 rms(broyden)= 0.67771E-02 rms(prec ) = 0.70629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5250 23.0847 11.4002 2.7126 1.8931 1.8931 2.1034 2.1034 1.6982 1.6982 1.0820 1.0820 0.8039 0.8039 0.7465 0.7465 0.6992 0.6652 0.6652 0.5297 0.5297 0.4079 0.3880 0.3585 0.3585 0.3418 0.3055 0.3055 0.3042 0.1674 0.1669 0.1764 0.1720 0.2019 0.2019 0.2141 0.2773 0.2502 0.2502 0.2409 0.2498 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04932905 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403762.75452920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15489509 PAW double counting = 61180.97197067 -59559.14416166 entropy T*S EENTRO = -0.00186124 eigenvalues EBANDS = -2539.33849557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32751604 eV energy without entropy = -416.32565480 energy(sigma->0) = -416.32689562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.3488622E-02 (-0.1318658E-04) number of electron 674.0000010 magnetization -0.0129459 augmentation part 200.1551182 magnetization 0.0038784 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.073661 electrons x Angstroem Tr[quadrupol] -14389.378187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -2.610334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40232E-02 rms(broyden)= 0.40228E-02 rms(prec ) = 0.48752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5241 22.9852 11.7475 2.7214 1.8913 1.8913 2.2522 2.2522 1.7036 1.7036 1.3726 1.0031 1.0031 0.8003 0.8003 0.7303 0.7303 0.6614 0.6614 0.5230 0.5230 0.5378 0.4005 0.3635 0.3524 0.3524 0.3234 0.3039 0.3039 0.3052 0.1674 0.1669 0.1722 0.1764 0.2027 0.2027 0.2137 0.2754 0.2513 0.2513 0.2502 0.2405 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04182186 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403763.71288946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15666750 PAW double counting = 61180.39222458 -59558.57050224 entropy T*S EENTRO = -0.00189075 eigenvalues EBANDS = -2538.37177297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33100466 eV energy without entropy = -416.32911391 energy(sigma->0) = -416.33037441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8391 total energy-change (2. order) :-0.2703894E-02 (-0.5055007E-05) number of electron 674.0000010 magnetization -0.0172527 augmentation part 200.1546158 magnetization -0.0066637 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.077513 electrons x Angstroem Tr[quadrupol] -14389.402185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction -2.746818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34392E-02 rms(broyden)= 0.34390E-02 rms(prec ) = 0.42763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5127 22.9733 11.9275 2.6353 2.3959 2.3959 1.8869 1.8869 1.7086 1.7086 1.4043 1.0651 1.0651 0.8029 0.8029 0.7615 0.7615 0.6733 0.6733 0.5354 0.5354 0.5412 0.4355 0.3813 0.3629 0.3525 0.3525 0.3031 0.3031 0.1674 0.1669 0.1721 0.1764 0.2028 0.2028 0.2133 0.3052 0.2983 0.2754 0.2508 0.2508 0.2502 0.2403 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90532048 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403764.72158562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15897697 PAW double counting = 61179.61544339 -59557.79740875 entropy T*S EENTRO = -0.00190162 eigenvalues EBANDS = -2537.22789024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33370855 eV energy without entropy = -416.33180694 energy(sigma->0) = -416.33307468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7676 total energy-change (2. order) :-0.2125786E-02 (-0.2939426E-05) number of electron 674.0000010 magnetization -0.0123801 augmentation part 200.1542180 magnetization -0.0039734 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.081039 electrons x Angstroem Tr[quadrupol] -14389.434841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -2.629977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28841E-02 rms(broyden)= 0.28839E-02 rms(prec ) = 0.36292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 22.9844 12.0563 3.2188 2.5867 1.8917 1.8917 2.0051 1.6985 1.6985 1.6170 1.1555 1.1555 0.8013 0.8013 0.7800 0.7800 0.7071 0.7071 0.6196 0.6196 0.5298 0.5298 0.3823 0.3823 0.3537 0.3466 0.3466 0.3112 0.3112 0.3054 0.1674 0.1669 0.1722 0.1764 0.1976 0.2025 0.2136 0.2870 0.2742 0.2505 0.2505 0.2499 0.2403 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02214567 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403765.55822112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16033268 PAW double counting = 61179.20049791 -59557.38752067 entropy T*S EENTRO = -0.00192157 eigenvalues EBANDS = -2536.50648405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33583434 eV energy without entropy = -416.33391277 energy(sigma->0) = -416.33519381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7318 total energy-change (2. order) :-0.1373808E-02 (-0.2057220E-05) number of electron 674.0000010 magnetization -0.0072633 augmentation part 200.1541744 magnetization -0.0016801 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.084093 electrons x Angstroem Tr[quadrupol] -14389.465318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -2.478182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22010E-02 rms(broyden)= 0.22007E-02 rms(prec ) = 0.26137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 16.8208 12.0646 3.3739 2.4684 1.7025 1.7025 2.0015 1.8187 1.4053 1.0264 1.0264 0.8553 0.8553 0.7101 0.7101 0.6697 0.5720 0.5720 0.4485 0.4485 0.4626 0.3976 0.1667 0.1683 0.1744 0.1744 0.1763 0.3632 0.3523 0.3379 0.2130 0.3043 0.3043 0.2798 0.2816 0.2684 0.2495 0.2384 0.2417 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.17392596 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403766.33292307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16209959 PAW double counting = 61178.77879904 -59556.96845634 entropy T*S EENTRO = -0.00192655 eigenvalues EBANDS = -2535.88406359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33720815 eV energy without entropy = -416.33528160 energy(sigma->0) = -416.33656596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6756 total energy-change (2. order) :-0.4188203E-03 (-0.1114431E-05) number of electron 674.0000010 magnetization -0.0084012 augmentation part 200.1541020 magnetization -0.0039785 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.085736 electrons x Angstroem Tr[quadrupol] -14389.501260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -2.015000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12217E-02 rms(broyden)= 0.12213E-02 rms(prec ) = 0.14231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 17.1092 12.1820 3.5573 2.5689 2.2766 1.7257 1.7257 1.5541 1.5541 0.9815 0.9815 0.9916 0.7123 0.7123 0.8186 0.8186 0.6335 0.5517 0.5517 0.4567 0.4567 0.4376 0.3834 0.3635 0.1640 0.1640 0.1665 0.1712 0.1763 0.3477 0.2127 0.3261 0.3010 0.3010 0.2797 0.2759 0.2650 0.2497 0.2383 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63709930 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403766.81798362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16445975 PAW double counting = 61178.48186731 -59556.66845037 entropy T*S EENTRO = -0.00190794 eigenvalues EBANDS = -2535.86804822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33762697 eV energy without entropy = -416.33571903 energy(sigma->0) = -416.33699099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6637 total energy-change (2. order) :-0.7297827E-03 (-0.7168732E-06) number of electron 674.0000010 magnetization -0.0121017 augmentation part 200.1537925 magnetization -0.0082629 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.088589 electrons x Angstroem Tr[quadrupol] -14389.346050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction -5.253853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16892E-02 rms(broyden)= 0.16889E-02 rms(prec ) = 0.22901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 16.9863 12.1968 3.6818 2.6420 2.3148 1.7275 1.7275 1.6615 1.6615 1.0848 1.0111 1.0111 0.7114 0.7114 0.8201 0.8201 0.6213 0.6213 0.5672 0.4522 0.4522 0.4562 0.4240 0.1418 0.3701 0.3569 0.3569 0.1667 0.1667 0.1717 0.1763 0.2132 0.3243 0.2998 0.2998 0.2795 0.2746 0.2639 0.2498 0.2384 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.39823166 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403767.26339048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16544279 PAW double counting = 61178.35566495 -59556.54254750 entropy T*S EENTRO = -0.00191859 eigenvalues EBANDS = -2532.18517640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33835675 eV energy without entropy = -416.33643816 energy(sigma->0) = -416.33771722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5405 total energy-change (2. order) :-0.4039747E-03 (-0.3150728E-06) number of electron 674.0000010 magnetization -0.0161851 augmentation part 200.1536793 magnetization -0.0118647 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.090580 electrons x Angstroem Tr[quadrupol] -14389.280589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction -6.723162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17407E-02 rms(broyden)= 0.17404E-02 rms(prec ) = 0.24446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 16.7749 12.1748 4.0387 2.6780 2.3761 1.7152 1.7152 1.7424 1.7424 1.1999 1.0060 1.0060 0.9126 0.9126 0.7136 0.7136 0.6850 0.6850 0.5601 0.4612 0.4612 0.4513 0.4428 0.1393 0.3764 0.3757 0.1667 0.1667 0.1717 0.1763 0.3515 0.3319 0.2132 0.3021 0.3021 0.2821 0.2790 0.2688 0.2568 0.2498 0.2382 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.92891304 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403767.49188857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16584435 PAW double counting = 61178.30772080 -59556.49496114 entropy T*S EENTRO = -0.00192046 eigenvalues EBANDS = -2530.48780557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33876072 eV energy without entropy = -416.33684026 energy(sigma->0) = -416.33812057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5299 total energy-change (2. order) :-0.3310933E-03 (-0.2514198E-06) number of electron 674.0000010 magnetization -0.0065768 augmentation part 200.1537187 magnetization -0.0015960 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.091026 electrons x Angstroem Tr[quadrupol] -14389.271625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction -7.027887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10041E-02 rms(broyden)= 0.10036E-02 rms(prec ) = 0.10386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 16.6343 12.2357 4.3208 2.7711 2.2985 1.7159 1.7159 1.7820 1.7820 1.2055 0.9957 0.9957 0.9070 0.9070 0.7162 0.7162 0.6847 0.6583 0.5558 0.5558 0.5866 0.0570 0.5049 0.4495 0.3890 0.3749 0.3711 0.1669 0.1669 0.1763 0.1717 0.3459 0.3310 0.2127 0.3047 0.2938 0.2784 0.2782 0.2689 0.2369 0.2420 0.2420 0.2493 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.62418525 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403767.69592180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16622487 PAW double counting = 61178.26035169 -59556.44802842 entropy T*S EENTRO = -0.00191549 eigenvalues EBANDS = -2529.97932474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33909182 eV energy without entropy = -416.33717633 energy(sigma->0) = -416.33845332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5852 total energy-change (2. order) :-0.1429321E-03 (-0.2491462E-06) number of electron 674.0000010 magnetization -0.0073859 augmentation part 200.1536619 magnetization -0.0045966 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.091218 electrons x Angstroem Tr[quadrupol] -14389.289348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -6.770584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10868E-02 rms(broyden)= 0.10863E-02 rms(prec ) = 0.14831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 11.4062 11.4062 3.8735 2.5851 1.7696 1.7696 2.2288 1.7525 1.4900 0.9526 0.9526 0.9077 0.9077 0.6751 0.6751 0.6496 0.6496 0.6288 0.6288 0.0358 0.4707 0.4328 0.3994 0.3743 0.1761 0.1716 0.1668 0.1670 0.3440 0.3377 0.3158 0.2961 0.2300 0.2815 0.2738 0.2778 0.2509 0.2408 0.2447 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.88148719 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403767.91777715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16707767 PAW double counting = 61178.26567469 -59556.45388530 entropy T*S EENTRO = -0.00191362 eigenvalues EBANDS = -2530.01523506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33923475 eV energy without entropy = -416.33732113 energy(sigma->0) = -416.33859688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3298 total energy-change (2. order) :-0.7692006E-04 (-0.4943565E-07) number of electron 674.0000010 magnetization -0.0092471 augmentation part 200.1536682 magnetization -0.0063777 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.091157 electrons x Angstroem Tr[quadrupol] -14389.289007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -6.766033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89862E-03 rms(broyden)= 0.89809E-03 rms(prec ) = 0.12013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 11.4283 11.4283 3.8877 2.5664 2.2869 1.7757 1.7757 1.7520 1.4845 1.0306 1.0306 0.9095 0.9095 0.6771 0.6771 0.6572 0.6572 0.6592 0.6592 0.5913 0.0459 0.4691 0.4002 0.3812 0.3812 0.1762 0.1717 0.1668 0.1670 0.3531 0.3377 0.3149 0.2955 0.2955 0.2288 0.2748 0.2734 0.2510 0.2396 0.2448 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.88603906 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403767.95151982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16708780 PAW double counting = 61178.22763078 -59556.41589331 entropy T*S EENTRO = -0.00191305 eigenvalues EBANDS = -2529.98607995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33931167 eV energy without entropy = -416.33739862 energy(sigma->0) = -416.33867399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2971 total energy-change (2. order) :-0.9113282E-04 (-0.2699393E-07) number of electron 674.0000010 magnetization -0.0052292 augmentation part 200.1537032 magnetization -0.0020552 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.090882 electrons x Angstroem Tr[quadrupol] -14389.300737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction -6.474442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84969E-03 rms(broyden)= 0.84912E-03 rms(prec ) = 0.10876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 11.4367 11.4367 3.9471 2.5251 2.5251 1.7618 1.7618 1.8858 1.5058 1.2998 0.9158 0.9158 0.9253 0.9253 0.6717 0.6717 0.6599 0.6599 0.6383 0.6383 0.0454 0.4700 0.4700 0.3857 0.3857 0.1762 0.1717 0.1668 0.1670 0.3637 0.3535 0.3414 0.3152 0.2996 0.2874 0.2289 0.2753 0.2719 0.2508 0.2390 0.2437 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.17763060 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403767.94515940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16683014 PAW double counting = 61178.19407825 -59556.38196926 entropy T*S EENTRO = -0.00191336 eigenvalues EBANDS = -2530.28423659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33940280 eV energy without entropy = -416.33748944 energy(sigma->0) = -416.33876502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4538 total energy-change (2. order) :-0.1920456E-03 (-0.1473582E-06) number of electron 674.0000010 magnetization -0.0041401 augmentation part 200.1537063 magnetization -0.0020639 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.090703 electrons x Angstroem Tr[quadrupol] -14389.311766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction -6.191061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62866E-03 rms(broyden)= 0.62789E-03 rms(prec ) = 0.83922E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 11.4084 11.4084 4.3014 2.8044 2.5900 1.7706 1.7706 2.0682 1.5966 1.3728 0.9407 0.9407 0.9657 0.9657 0.6689 0.6689 0.6636 0.6636 0.6415 0.6415 0.0440 0.5847 0.4909 0.4080 0.1761 0.1713 0.1667 0.1670 0.3676 0.3676 0.3522 0.3367 0.3153 0.3047 0.3047 0.2244 0.2885 0.2778 0.2711 0.2503 0.2360 0.2427 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.46101316 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403767.99746045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16674967 PAW double counting = 61178.22065294 -59556.40826565 entropy T*S EENTRO = -0.00191398 eigenvalues EBANDS = -2530.51570737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33959485 eV energy without entropy = -416.33768087 energy(sigma->0) = -416.33895686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3673 total energy-change (2. order) :-0.1603248E-03 (-0.9392903E-07) number of electron 674.0000010 magnetization -0.0046545 augmentation part 200.1536882 magnetization -0.0030059 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.090493 electrons x Angstroem Tr[quadrupol] -14389.335877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction -5.636756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42219E-03 rms(broyden)= 0.42104E-03 rms(prec ) = 0.52206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 11.6620 11.6620 4.6916 2.9621 2.5898 1.7708 1.7708 2.2238 1.6733 1.4045 0.9439 0.9439 0.9708 0.9708 0.6630 0.6630 0.6724 0.6724 0.6376 0.6376 0.6523 0.5797 0.0435 0.4582 0.3630 0.3630 0.3702 0.3702 0.3470 0.1761 0.1709 0.1668 0.1672 0.2083 0.3158 0.3058 0.2944 0.2800 0.2708 0.2640 0.2373 0.2502 0.2419 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.01531907 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403768.02099878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16665642 PAW double counting = 61178.23871928 -59556.42620378 entropy T*S EENTRO = -0.00191199 eigenvalues EBANDS = -2531.04667223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33975517 eV energy without entropy = -416.33784319 energy(sigma->0) = -416.33911784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3384 total energy-change (2. order) :-0.9263643E-04 (-0.5191406E-07) number of electron 674.0000010 magnetization -0.0038391 augmentation part 200.1536708 magnetization -0.0023141 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.090354 electrons x Angstroem Tr[quadrupol] -14389.346912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -5.358541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32127E-03 rms(broyden)= 0.31976E-03 rms(prec ) = 0.32784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2025 12.2697 5.2833 5.2833 2.9270 2.2505 2.2505 1.5254 1.2622 1.2622 0.9823 0.9823 0.9926 0.7027 0.7027 0.7642 0.7214 0.7073 0.6548 0.6548 0.0269 0.4632 0.4632 0.4078 0.4106 0.1739 0.1668 0.1668 0.3698 0.3518 0.2090 0.3208 0.3036 0.3036 0.2297 0.2659 0.2780 0.2773 0.2500 0.2393 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.29353516 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403768.02833923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16660096 PAW double counting = 61178.21797835 -59556.40534527 entropy T*S EENTRO = -0.00191430 eigenvalues EBANDS = -2531.31770031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33984781 eV energy without entropy = -416.33793351 energy(sigma->0) = -416.33920971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3125 total energy-change (2. order) :-0.6410771E-04 (-0.3305750E-07) number of electron 674.0000010 magnetization -0.0037342 augmentation part 200.1536694 magnetization -0.0025359 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.090150 electrons x Angstroem Tr[quadrupol] -14389.358035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction -5.077445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25971E-03 rms(broyden)= 0.25785E-03 rms(prec ) = 0.28758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2210 12.3088 5.5967 5.5967 3.3858 2.2815 2.1587 1.7693 1.3133 1.3133 0.9832 0.9832 0.9861 0.7022 0.7022 0.7970 0.7970 0.7141 0.6414 0.6073 0.6073 0.0293 0.4561 0.4561 0.4182 0.3984 0.1739 0.1670 0.1667 0.3516 0.1996 0.3216 0.3099 0.3099 0.2973 0.2260 0.2767 0.2693 0.2564 0.2500 0.2428 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.57463194 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403768.01966461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16650936 PAW double counting = 61178.21725426 -59556.40462606 entropy T*S EENTRO = -0.00191368 eigenvalues EBANDS = -2531.60743995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33991192 eV energy without entropy = -416.33799823 energy(sigma->0) = -416.33927402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3292 total energy-change (2. order) :-0.5982058E-04 (-0.4468791E-07) number of electron 674.0000010 magnetization -0.0021443 augmentation part 200.1536788 magnetization -0.0010419 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.089876 electrons x Angstroem Tr[quadrupol] -14389.369769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -4.793864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26619E-03 rms(broyden)= 0.26438E-03 rms(prec ) = 0.29129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2151 12.3164 5.4640 5.4640 3.5832 2.3144 2.1454 2.1454 1.2870 1.2870 1.0107 1.0107 1.0620 0.9231 0.7049 0.7049 0.7384 0.7153 0.7263 0.6298 0.6298 0.0239 0.4529 0.4529 0.4191 0.4191 0.3959 0.1739 0.1670 0.1668 0.1839 0.3455 0.2096 0.3219 0.3079 0.3079 0.2920 0.2767 0.2706 0.2520 0.2501 0.2396 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.85821426 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403768.01423902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16644618 PAW double counting = 61178.22171638 -59556.40916770 entropy T*S EENTRO = -0.00191254 eigenvalues EBANDS = -2531.89636612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33997174 eV energy without entropy = -416.33805920 energy(sigma->0) = -416.33933422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.1990536E-04 (-0.1713932E-07) number of electron 674.0000010 magnetization -0.0015465 augmentation part 200.1536694 magnetization -0.0008745 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.089732 electrons x Angstroem Tr[quadrupol] -14389.382130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -4.518428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19260E-03 rms(broyden)= 0.19010E-03 rms(prec ) = 0.22471E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 12.3499 5.6057 5.6057 3.8726 2.3117 2.1670 2.1670 1.3860 1.0543 1.0543 1.1335 1.1335 0.9320 0.7162 0.7162 0.8048 0.7461 0.6954 0.6954 0.6036 0.6036 0.0274 0.4451 0.4451 0.4246 0.3978 0.3566 0.1670 0.1666 0.1739 0.1829 0.2096 0.3228 0.3177 0.3091 0.2354 0.2917 0.2917 0.2762 0.2711 0.2429 0.2500 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.13365125 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403768.01339081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16646026 PAW double counting = 61178.23187834 -59556.41938944 entropy T*S EENTRO = -0.00191256 eigenvalues EBANDS = -2532.17262551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33999164 eV energy without entropy = -416.33807908 energy(sigma->0) = -416.33935412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2748 total energy-change (2. order) :-0.1580887E-04 (-0.1857791E-07) number of electron 674.0000010 magnetization -0.0012505 augmentation part 200.1536624 magnetization -0.0007716 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.089586 electrons x Angstroem Tr[quadrupol] -14389.408130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -3.976535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14318E-03 rms(broyden)= 0.13980E-03 rms(prec ) = 0.16704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 12.4274 5.7731 5.7731 3.9542 2.4555 2.2166 2.0086 1.4331 1.1121 1.1121 1.2382 1.2382 0.9836 0.8967 0.7023 0.7023 0.7476 0.7396 0.6986 0.6048 0.6048 0.0447 0.5461 0.4906 0.4247 0.3987 0.3987 0.1671 0.1666 0.1738 0.1829 0.3457 0.2082 0.3230 0.3094 0.3094 0.2234 0.2921 0.2783 0.2707 0.2429 0.2486 0.2504 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67554442 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403768.00788725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16641712 PAW double counting = 61178.23667113 -59556.42421357 entropy T*S EENTRO = -0.00191298 eigenvalues EBANDS = -2532.71996315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34000745 eV energy without entropy = -416.33809447 energy(sigma->0) = -416.33936979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2886 total energy-change (2. order) :-0.1674477E-04 (-0.2261228E-07) number of electron 674.0000010 magnetization -0.0009046 augmentation part 200.1536555 magnetization -0.0005688 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.089393 electrons x Angstroem Tr[quadrupol] -14389.515327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -1.834233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12382E-03 rms(broyden)= 0.11989E-03 rms(prec ) = 0.15567E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 11.9438 6.7244 4.7402 3.5815 2.3948 2.0949 1.8690 1.6905 1.3772 1.1654 1.0064 0.8712 0.8712 0.6698 0.6698 0.7187 0.6895 0.5479 0.5479 0.5401 0.0576 0.4450 0.4353 0.3790 0.1668 0.1665 0.3569 0.1875 0.2066 0.3271 0.2769 0.2769 0.3126 0.3057 0.2254 0.2735 0.2712 0.2420 0.2527 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81784797 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403768.00462912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16639052 PAW double counting = 61178.23424576 -59556.42181271 entropy T*S EENTRO = -0.00191348 eigenvalues EBANDS = -2534.86548996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34002420 eV energy without entropy = -416.33811071 energy(sigma->0) = -416.33938637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2835 total energy-change (2. order) :-0.8620817E-05 (-0.2537904E-07) number of electron 674.0000010 magnetization -0.0009046 augmentation part 200.1536555 magnetization -0.0005688 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.089462 electrons x Angstroem Tr[quadrupol] -14389.541751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -1.301812 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.35026855 Ewald energy TEWEN = 353856.78470351 -Hartree energ DENC = -403767.99690670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16634843 PAW double counting = 61178.23725593 -59556.42484992 entropy T*S EENTRO = -0.00191407 eigenvalues EBANDS = -2535.40557186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34003282 eV energy without entropy = -416.33811875 energy(sigma->0) = -416.33939479 -------------------------------------------------------------------------------------------------------- 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 -73.8647 2 -73.8560 3 -73.8573 4 -73.8658 5 -73.8661 6 -73.8667 7 -73.8619 8 -73.8684 9 -73.8730 10 -73.8542 11 -73.8660 12 -73.8533 13 -73.8692 14 -73.8635 15 -73.8690 16 -73.8593 17 -74.3777 18 -74.3899 19 -74.3755 20 -74.3785 21 -74.3758 22 -74.3877 23 -74.3718 24 -74.3945 25 -74.3809 26 -74.3776 27 -74.3805 28 -74.3772 29 -74.3881 30 -74.3855 31 -74.3843 32 -74.3901 33 -74.4031 34 -74.3797 35 -74.4049 36 -74.3845 37 -74.3763 38 -74.3698 39 -74.3787 40 -74.3799 41 -74.3833 42 -74.3781 43 -74.3821 44 -74.3785 45 -74.3654 46 -74.3789 47 -74.4037 48 -74.3701 49 -73.8782 50 -73.8472 51 -73.8964 52 -73.8631 53 -73.9211 54 -73.8366 55 -73.8738 56 -73.8653 57 -73.8599 58 -73.8605 59 -73.8626 60 -73.8687 61 -73.8752 62 -73.9120 63 -73.8533 64 -73.8715 65 -39.8347 66 -39.2942 67 -39.4010 68 -39.9042 69 -76.6815 70 -76.2430 71 -76.7870 72 -76.2207 73 -95.2098 E-fermi : -0.2132 XC(G=0): -5.1291 alpha+bet : -5.3857 Fermi energy: -0.2132173174 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4608 1.00000 2 -21.0137 1.00000 3 -20.6632 1.00000 4 -19.8608 1.00000 5 -11.7607 1.00000 6 -9.8143 1.00000 7 -9.3897 1.00000 8 -8.4485 1.00000 9 -8.3812 1.00000 10 -7.9772 1.00000 11 -7.9739 1.00000 12 -7.9717 1.00000 13 -7.9706 1.00000 14 -7.9683 1.00000 15 -7.9647 1.00000 16 -7.3508 1.00000 17 -7.2908 1.00000 18 -7.1271 1.00000 19 -7.0439 1.00000 20 -7.0416 1.00000 21 -7.0375 1.00000 22 -6.9111 1.00000 23 -6.9017 1.00000 24 -6.8991 1.00000 25 -6.8986 1.00000 26 -6.8932 1.00000 27 -6.8842 1.00000 28 -6.8820 1.00000 29 -6.8784 1.00000 30 -6.8756 1.00000 31 -6.8181 1.00000 32 -6.4760 1.00000 33 -6.4391 1.00000 34 -6.4375 1.00000 35 -6.4361 1.00000 36 -6.1551 1.00000 37 -6.1384 1.00000 38 -6.1379 1.00000 39 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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) -37.72219 E6 (eV) : -19.9454 E8 (eV) : -17.7768 % 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 389360.76040388762.35425************ -355.17531 -182.49048 -7.45479 Hartree399617.94469399150.47748************ -265.78202 -157.76415 31.64823 E(xc) -2990.28842 -2990.64847 -3009.01798 -0.35641 -0.25496 -0.17667 Local ************************807103.21946 608.62810 336.84966 -29.72607 n-local 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-.120E+02 -.122E-04 -.577E-04 0.133E-02 ----------------------------------------------------------------------------------------------- -.756E+02 -.587E+02 0.107E+02 -.227E-12 -.284E-13 0.184E-10 0.756E+02 0.587E+02 -.104E+02 0.138E-03 -.192E-03 -.313E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00228 6.36576 0.01920 0.000394 -0.001698 -0.006828 9.61921 8.76639 0.01617 -0.001641 -0.001552 -0.001228 8.23252 6.36685 0.01685 0.001529 -0.000925 -0.004060 6.84468 8.76695 0.02470 0.002999 -0.001476 -0.003744 12.38786 3.96448 0.02061 0.002591 -0.001506 -0.004073 11.00433 1.56242 0.03032 0.001330 0.000141 0.000154 9.61802 3.96431 0.02062 0.000806 -0.000916 -0.007115 2.68903 1.56604 0.02090 0.001167 -0.000958 -0.005707 15.16054 8.76622 0.03021 0.003688 -0.000484 -0.002159 13.77255 6.36722 0.01590 0.002562 -0.001771 -0.001416 12.38779 8.76588 0.02315 0.002603 -0.001425 -0.000388 5.45932 6.36616 0.01458 0.003881 0.002108 -0.004646 8.23124 1.56259 0.02599 0.002415 0.000299 -0.002922 6.84664 3.96370 0.01909 0.004247 -0.000982 -0.010228 5.46025 1.56299 0.02492 0.000161 -0.001624 -0.007419 4.07377 3.96414 0.01515 -0.001235 -0.001324 -0.011445 12.38828 7.16113 2.31664 0.000721 -0.001269 -0.006105 11.00386 4.75790 2.31535 -0.000975 0.001643 -0.005856 9.61834 7.16436 2.31305 0.003318 -0.003604 -0.002604 13.77499 4.76056 2.30810 0.002937 -0.002636 -0.005940 11.00381 9.56118 2.32301 0.001888 0.003663 -0.007827 4.07745 2.36179 2.31809 0.000664 0.004364 -0.002056 8.23483 9.56632 2.31325 -0.003436 -0.004118 -0.002594 12.39393 2.35899 2.32270 -0.005582 0.001595 -0.002772 8.23220 4.76054 2.31027 -0.002645 -0.000753 -0.001921 6.84464 7.16157 2.31223 0.001050 -0.004576 0.001810 5.45918 4.75977 2.30547 -0.003257 -0.002441 -0.013503 15.16068 7.15938 2.31543 0.002620 0.000150 -0.004291 9.61925 2.35654 2.32070 -0.001197 0.005527 -0.000651 13.77398 9.56090 2.32562 0.002061 0.001071 -0.001746 6.84599 2.35941 2.32047 -0.000123 0.001958 -0.010195 16.54777 9.55579 2.33312 0.000763 0.004466 -0.006926 5.46154 3.15397 4.57135 0.001399 -0.001185 -0.015086 4.07024 5.55429 4.55379 -0.006496 -0.001634 -0.011882 2.68574 3.15373 4.57542 -0.005073 -0.001616 -0.013823 12.38465 5.55150 4.56729 -0.004391 0.004809 -0.008768 6.84670 0.75721 4.58552 -0.001520 -0.002531 -0.013610 11.00290 7.95768 4.57884 0.004055 -0.000998 -0.011306 4.07340 0.75841 4.58072 -0.001099 -0.001917 -0.010064 13.77415 7.96188 4.57582 0.001170 0.005188 -0.007323 9.62067 5.55449 4.56574 0.004289 -0.001328 -0.024905 8.23901 3.15272 4.56989 -0.007802 -0.003466 -0.022859 6.84659 5.55586 4.55629 -0.010433 -0.002640 -0.018972 11.00499 3.14852 4.57790 -0.000876 0.000798 -0.017265 8.23184 7.96843 4.56322 -0.002905 0.013786 -0.026032 1.30115 0.75558 4.58415 -0.002235 -0.001835 -0.006941 5.45978 7.95184 4.58751 -0.000030 0.006799 -0.017479 9.61856 0.75360 4.58894 0.002537 0.002419 -0.012647 6.84823 3.94011 6.84329 -0.009998 -0.016284 -0.064335 5.45758 1.54636 6.88294 -0.005144 -0.013487 -0.012541 4.05644 3.94175 6.84181 -0.011150 -0.000664 -0.007383 8.23143 1.54971 6.88615 0.002113 -0.005223 -0.018699 5.45483 6.34949 6.84485 -0.008971 0.015566 -0.009569 15.15465 8.75502 6.88959 -0.001300 0.001152 -0.012208 13.75436 6.36037 6.84131 -0.007685 -0.003143 -0.006929 12.38487 8.75697 6.88426 -0.005487 -0.001475 -0.013065 2.68101 1.54614 6.88306 -0.001041 -0.000637 -0.018032 12.37833 3.95087 6.87527 0.009338 0.002215 -0.009010 10.99851 1.55058 6.88885 0.006347 -0.003444 -0.016078 9.62206 3.94823 6.86853 0.007615 0.018656 -0.010727 9.61621 8.75679 6.87694 0.003288 0.006778 -0.006465 8.24318 6.36988 6.82843 0.044520 -0.017144 0.098686 6.84722 8.75627 6.88036 -0.006594 0.004097 -0.005214 11.00120 6.35423 6.87448 -0.005354 -0.000489 0.006826 8.33130 3.68263 9.76662 0.429424 -1.722477 0.083333 8.29346 5.50316 8.85061 -1.201583 -0.616509 1.011183 5.56505 4.89183 9.56537 -0.526284 0.179931 -0.253226 4.70088 6.17543 9.55922 -0.209761 -0.372814 -0.114933 7.55579 4.99096 9.43360 1.525172 0.930525 -0.082252 4.69010 5.24280 9.23863 0.608650 0.365618 0.540889 8.49680 3.24470 10.72616 -0.086252 0.819616 -0.776489 6.41245 4.41384 11.57417 1.002496 0.022916 0.313981 7.83192 4.61227 11.24893 -1.549254 0.401130 -0.232382 ----------------------------------------------------------------------------------- total drift: -0.000237 0.000011 -0.003787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0622252637 eV energy without entropy= -454.0603111921 energy(sigma->0) = -454.06158724 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 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 0.365 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 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.195 7.835 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 7.202 7.840 46 0.365 0.273 7.197 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 0.374 0.213 7.205 7.793 51 0.366 0.213 7.210 7.789 52 0.375 0.215 7.203 7.793 53 0.364 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 7.202 7.793 62 0.383 0.227 7.214 7.824 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.066 0.736 0.359 2.161 66 1.058 0.563 0.276 1.896 67 1.139 0.629 0.337 2.105 68 1.165 0.612 0.342 2.120 69 0.154 0.621 0.000 0.775 70 0.148 0.636 0.000 0.784 71 0.153 0.627 0.000 0.779 72 0.154 0.622 0.000 0.777 73 0.529 0.672 0.087 1.288 -------------------------------------------------- tot 29.25 21.33 462.25 512.83 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): 5869.748 User time (sec): 4731.283 System time (sec): 1138.465 Elapsed time (sec): 5875.397 Maximum memory used (kb): 214428. Average memory used (kb): N/A Minor page faults: 382565 Major page faults: 6 Voluntary context switches: 3188