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 2024.09.27 19:50:03 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 38 2.77 30 2.77 17 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77 20 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 39 2.77 48 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 41 2.77 19 2.77 40 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 62 2.78 45 2.78 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 18 2.78 41 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 48 2.77 45 2.77 40 2.77 34 2.77 46 2.77 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.74 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.79 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.662 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.77 58 2.78 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 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 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 44 2.79 62 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.16 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.78 53 2.79 60 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.540 0.405 0.327- 69 1.11 71 1.53 66 1.70 66 0.453 0.564 0.301- 69 0.90 65 1.70 62 2.16 49 2.74 67 0.246 0.507 0.329- 70 0.96 68 1.53 68 0.104 0.641 0.328- 70 0.96 67 1.53 69 0.448 0.509 0.323- 66 0.90 65 1.11 70 0.152 0.547 0.318- 67 0.96 68 0.96 71 0.601 0.350 0.375- 65 1.53 72 0.334 0.478 0.394- 73 0.477 0.453 0.399- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660807480 0.663050230 0.000683160 0.411042090 0.913050670 0.000538300 0.410987640 0.663122820 0.000669500 0.160795690 0.913112450 0.000894160 0.910793620 0.412928520 0.000722930 0.911147220 0.162728080 0.001042510 0.661058700 0.412912070 0.000776570 0.161026010 0.163024860 0.000738880 0.910844970 0.913034780 0.001051250 0.910572990 0.663192570 0.000568310 0.660793570 0.912976230 0.000768720 0.160814950 0.663094360 0.000553270 0.661044590 0.162712970 0.000910750 0.411155490 0.412805390 0.000693100 0.411060290 0.162814650 0.000894900 0.160976000 0.412844160 0.000584840 0.744406610 0.745863990 0.079774710 0.744750500 0.495540800 0.079761180 0.494495570 0.746174010 0.079645820 0.994454710 0.495806560 0.079437150 0.494625130 0.995758930 0.079966180 0.244832410 0.246005260 0.079876870 0.244643840 0.996295790 0.079668720 0.995068990 0.245595820 0.079928160 0.494656860 0.495789770 0.079549490 0.244341760 0.745881410 0.079596820 0.244560790 0.495651510 0.079404020 0.994562510 0.745649070 0.079721880 0.744954900 0.245347970 0.079891140 0.744417020 0.995761560 0.080070540 0.494623570 0.245706100 0.079920220 0.994894850 0.995233380 0.080330210 0.328408730 0.328421700 0.157460450 0.077845260 0.578367730 0.156727110 0.077995540 0.328380280 0.157474270 0.827949760 0.578154810 0.157267380 0.578103710 0.078774600 0.157880130 0.577988940 0.828771300 0.157675600 0.327875010 0.079070760 0.157726970 0.827737910 0.829274350 0.157526300 0.578748750 0.578418420 0.157106760 0.579214860 0.328211830 0.157297040 0.328190840 0.578708450 0.156741850 0.828948600 0.327628620 0.157582720 0.327238600 0.830370510 0.156988750 0.077998490 0.078703960 0.157869670 0.078286590 0.828293950 0.157926740 0.828414470 0.078390000 0.157998360 0.412445650 0.410342970 0.235457700 0.411661480 0.160770580 0.237021150 0.160161420 0.410655380 0.235585540 0.661846790 0.161228000 0.237092160 0.161356130 0.661537780 0.235566990 0.910986070 0.911779340 0.237225090 0.909448000 0.662404940 0.235505890 0.661158540 0.911867860 0.237047740 0.161233710 0.161012790 0.237021420 0.910873130 0.411415450 0.236742090 0.911486060 0.161297330 0.237255010 0.662712600 0.411106870 0.236430850 0.411340140 0.912224480 0.236847940 0.411764200 0.664002280 0.234667350 0.161478330 0.912177570 0.236992570 0.661465270 0.661926110 0.236754670 0.540415330 0.404510440 0.326886360 0.452814980 0.563685240 0.301190520 0.245637000 0.507153330 0.329043300 0.104450480 0.641317920 0.328432120 0.447605090 0.509081620 0.322888910 0.152034840 0.546630840 0.318270900 0.601030320 0.349750600 0.374527480 0.333734380 0.478038970 0.394356010 0.476866810 0.452992700 0.399087270 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66080748 0.66305023 0.00068316 0.41104209 0.91305067 0.00053830 0.41098764 0.66312282 0.00066950 0.16079569 0.91311245 0.00089416 0.91079362 0.41292852 0.00072293 0.91114722 0.16272808 0.00104251 0.66105870 0.41291207 0.00077657 0.16102601 0.16302486 0.00073888 0.91084497 0.91303478 0.00105125 0.91057299 0.66319257 0.00056831 0.66079357 0.91297623 0.00076872 0.16081495 0.66309436 0.00055327 0.66104459 0.16271297 0.00091075 0.41115549 0.41280539 0.00069310 0.41106029 0.16281465 0.00089490 0.16097600 0.41284416 0.00058484 0.74440661 0.74586399 0.07977471 0.74475050 0.49554080 0.07976118 0.49449557 0.74617401 0.07964582 0.99445471 0.49580656 0.07943715 0.49462513 0.99575893 0.07996618 0.24483241 0.24600526 0.07987687 0.24464384 0.99629579 0.07966872 0.99506899 0.24559582 0.07992816 0.49465686 0.49578977 0.07954949 0.24434176 0.74588141 0.07959682 0.24456079 0.49565151 0.07940402 0.99456251 0.74564907 0.07972188 0.74495490 0.24534797 0.07989114 0.74441702 0.99576156 0.08007054 0.49462357 0.24570610 0.07992022 0.99489485 0.99523338 0.08033021 0.32840873 0.32842170 0.15746045 0.07784526 0.57836773 0.15672711 0.07799554 0.32838028 0.15747427 0.82794976 0.57815481 0.15726738 0.57810371 0.07877460 0.15788013 0.57798894 0.82877130 0.15767560 0.32787501 0.07907076 0.15772697 0.82773791 0.82927435 0.15752630 0.57874875 0.57841842 0.15710676 0.57921486 0.32821183 0.15729704 0.32819084 0.57870845 0.15674185 0.82894860 0.32762862 0.15758272 0.32723860 0.83037051 0.15698875 0.07799849 0.07870396 0.15786967 0.07828659 0.82829395 0.15792674 0.82841447 0.07839000 0.15799836 0.41244565 0.41034297 0.23545770 0.41166148 0.16077058 0.23702115 0.16016142 0.41065538 0.23558554 0.66184679 0.16122800 0.23709216 0.16135613 0.66153778 0.23556699 0.91098607 0.91177934 0.23722509 0.90944800 0.66240494 0.23550589 0.66115854 0.91186786 0.23704774 0.16123371 0.16101279 0.23702142 0.91087313 0.41141545 0.23674209 0.91148606 0.16129733 0.23725501 0.66271260 0.41110687 0.23643085 0.41134014 0.91222448 0.23684794 0.41176420 0.66400228 0.23466735 0.16147833 0.91217757 0.23699257 0.66146527 0.66192611 0.23675467 0.54041533 0.40451044 0.32688636 0.45281498 0.56368524 0.30119052 0.24563700 0.50715333 0.32904330 0.10445048 0.64131792 0.32843212 0.44760509 0.50908162 0.32288891 0.15203484 0.54663084 0.31827090 0.60103032 0.34975060 0.37452748 0.33373438 0.47803897 0.39435601 0.47686681 0.45299270 0.39908727 position of ions in cartesian coordinates (Angst): 11.00189103 6.36630091 0.01984745 9.61863211 8.76668922 0.01563891 8.23256609 6.36699788 0.01945059 6.84451802 8.76728241 0.02597750 12.38692513 3.96474821 0.02100286 11.00387204 1.56243958 0.03028743 9.61804811 3.96459026 0.02256123 2.68899913 1.56528912 0.02146625 15.15980807 8.76653666 0.03054135 13.77180507 6.36766759 0.01651078 12.38718889 8.76597449 0.02233317 5.45876898 6.36672462 0.01607383 8.23092568 1.56229450 0.02645948 6.84680508 3.96356597 0.02013623 5.45993865 1.56327079 0.02599900 4.07330527 3.96393822 0.01699101 12.38782001 7.16144023 2.31764774 11.00397881 4.75795302 2.31725466 9.61880013 7.16441690 2.31390318 13.77389739 4.76050472 2.30784081 11.00379786 9.56081559 2.32321041 4.07814985 2.36202845 2.32061574 8.23525661 9.56597027 2.31456848 12.39367733 2.35809720 2.32210583 8.23259603 4.76034351 2.31110456 6.84374809 7.16160749 2.31247961 5.45903972 4.75901601 2.30687830 15.16008181 7.15937667 2.31611290 9.61931373 2.35571746 2.32103031 13.77322990 9.56084084 2.32624232 6.84590084 2.35915606 2.32187516 16.54732436 9.55576950 2.33378636 5.46162342 3.15335290 4.57460587 4.06921464 5.55321880 4.55330057 2.68508806 3.15295520 4.57500737 12.38436716 5.55117444 4.56899672 6.84606043 0.75635719 4.58679858 11.00235657 7.95747779 4.58085649 4.07344186 0.75920078 4.58234892 13.77408681 7.96230784 4.57651897 9.62296204 5.55370550 4.56433032 8.24112225 3.15133783 4.56985841 6.84665957 5.55649024 4.55372880 11.00666200 3.14573811 4.57815811 8.23117801 7.97283266 4.56090184 1.30105278 0.75567894 4.58649470 5.45956092 7.95289449 4.58815272 9.61909854 0.75266444 4.59023345 6.84745866 3.93992295 6.84061411 5.45527279 1.54364457 6.88603610 4.05214071 3.94292257 6.84432817 8.23158774 1.54803651 6.88809911 5.45614017 6.35177906 6.84378925 15.15441296 8.75448250 6.89196105 13.75496623 6.36010513 6.84201414 12.38509108 8.75533243 6.88680861 2.68014807 1.54597016 6.88604395 12.37941902 3.95022041 6.87792874 10.99969744 1.54870218 6.89283030 9.62637770 3.94725757 6.86888646 9.61735661 8.75875653 6.88100393 8.24605098 6.37544205 6.81765254 6.84690392 8.75830612 6.88520578 11.00295238 6.35550763 6.87829422 8.23391324 3.88392171 9.49683721 8.14507442 5.41224434 8.75031108 5.53473131 4.86945115 9.55950152 4.71314521 6.15763734 9.54174526 7.78462050 4.88796569 9.38070164 4.71581519 5.24849590 9.24653731 8.60238712 3.35814311 10.88092665 6.35006409 4.58990856 11.45699328 7.79811616 4.34942589 11.59444779 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4227784E+04 (-0.2538957E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14412.018908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005100 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740345 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403915.75456173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95433071 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00235377 eigenvalues EBANDS = 2467.77334924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.78416014 eV energy without entropy = 4227.78180637 energy(sigma->0) = 4227.78337555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4330919E+04 (-0.3930567E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14412.018908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005100 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740345 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403915.75456173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95433071 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00149001 eigenvalues EBANDS = -1863.14525786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.13531072 eV energy without entropy = -103.13680073 energy(sigma->0) = -103.13580739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3231141E+03 (-0.3019135E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14412.018908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005100 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740345 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403915.75456173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95433071 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00935898 eigenvalues EBANDS = -2186.26718047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.24936436 eV energy without entropy = -426.25872334 energy(sigma->0) = -426.25248402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8534578E+01 (-0.8428149E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14412.018908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005100 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740345 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403915.75456173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95433071 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01045149 eigenvalues EBANDS = -2194.80285128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78394266 eV energy without entropy = -434.79439415 energy(sigma->0) = -434.78742649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.2918801E+00 (-0.2911663E+00) number of electron 674.0000009 magnetization 69.8670903 augmentation part 188.3403527 magnetization 53.6705330 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14412.018908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99188E+01 rms(broyden)= 0.99184E+01 rms(prec ) = 0.99958E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740345 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403915.75456173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95433071 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01046483 eigenvalues EBANDS = -2195.09474476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07582280 eV energy without entropy = -435.08628763 energy(sigma->0) = -435.07931107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9727 total energy-change (2. order) : 0.4686073E+02 (-0.1129213E+02) number of electron 674.0000010 magnetization 67.2720751 augmentation part 199.4695925 magnetization 50.3297348 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.856748 electrons x Angstroem Tr[quadrupol] -14399.106133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021474 eV added-field ion interaction 9.801201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73260E+01 rms(broyden)= 0.73255E+01 rms(prec ) = 0.79107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8840 0.8840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43203025 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403080.89677356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.68087784 PAW double counting = 52045.25575750 -50337.21877227 entropy T*S EENTRO = 0.00760054 eigenvalues EBANDS = -2907.77517008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.21508879 eV energy without entropy = -388.22268933 energy(sigma->0) = -388.21762230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11369 total energy-change (2. order) :-0.4364662E+03 (-0.4625477E+02) number of electron 674.0000008 magnetization 65.8163026 augmentation part 181.4829779 magnetization 46.2386605 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.664832 electrons x Angstroem Tr[quadrupol] -14418.450369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.299516 eV added-field ion interaction -76.245662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15442E+02 rms(broyden)= 0.15442E+02 rms(prec ) = 0.20727E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5796 1.0279 0.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.10712496 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403857.46867248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.93401133 PAW double counting = 55754.23498695 -54077.59949043 entropy T*S EENTRO = 0.00279960 eigenvalues EBANDS = -2441.19141723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -824.68129630 eV energy without entropy = -824.68409590 energy(sigma->0) = -824.68222950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9928 total energy-change (2. order) : 0.3296246E+03 (-0.1039814E+02) number of electron 674.0000009 magnetization 62.9221254 augmentation part 195.2917842 magnetization 51.1021279 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.342375 electrons x Angstroem Tr[quadrupol] -14415.127588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.052717 eV added-field ion interaction 31.377328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91306E+01 rms(broyden)= 0.91303E+01 rms(prec ) = 0.10203E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6088 1.3526 0.3083 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.97691464 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403689.31028096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.48520968 PAW double counting = 57665.04119640 -56012.28997532 entropy T*S EENTRO = -0.00636572 eigenvalues EBANDS = -2364.25273541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.05667570 eV energy without entropy = -495.05030998 energy(sigma->0) = -495.05455379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.5282566E+02 (-0.6638312E+01) number of electron 674.0000009 magnetization 60.2082977 augmentation part 198.8197067 magnetization 48.7504886 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.237615 electrons x Angstroem Tr[quadrupol] -14395.659879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044810 eV added-field ion interaction -36.313789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67820E+01 rms(broyden)= 0.67818E+01 rms(prec ) = 0.94295E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 1.7087 0.6547 0.3625 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.29370416 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403066.96848883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.25805675 PAW double counting = 60445.44007918 -58822.92641193 entropy T*S EENTRO = -0.00838795 eigenvalues EBANDS = -2840.61892644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.23101406 eV energy without entropy = -442.22262611 energy(sigma->0) = -442.22821808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) : 0.7035064E+02 (-0.3779986E+01) number of electron 674.0000009 magnetization 58.0220324 augmentation part 199.7819014 magnetization 42.6321602 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.904937 electrons x Angstroem Tr[quadrupol] -14425.052858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.106161 eV added-field ion interaction -67.261388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25166E+01 rms(broyden)= 0.25164E+01 rms(prec ) = 0.32799E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 1.7650 0.6753 0.6753 0.3333 0.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.28475466 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403769.00123726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.27621307 PAW double counting = 60955.34801364 -59327.64012910 entropy T*S EENTRO = -0.01439367 eigenvalues EBANDS = -2046.43295522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.88037289 eV energy without entropy = -371.86597922 energy(sigma->0) = -371.87557500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) :-0.2568708E+01 (-0.1548658E+01) number of electron 674.0000010 magnetization 56.3668336 augmentation part 201.2650474 magnetization 39.5728642 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.470914 electrons x Angstroem Tr[quadrupol] -14423.874602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006488 eV added-field ion interaction -16.627491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34614E+01 rms(broyden)= 0.34609E+01 rms(prec ) = 0.42324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.1378 0.7166 0.5113 0.5113 0.2947 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.01832525 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403661.13270125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26602106 PAW double counting = 61517.51360702 -59894.18215387 entropy T*S EENTRO = -0.00138677 eigenvalues EBANDS = -2202.23015339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.44908094 eV energy without entropy = -374.44769417 energy(sigma->0) = -374.44861868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10034 total energy-change (2. order) : 0.2603072E+01 (-0.4083728E+00) number of electron 674.0000010 magnetization 55.3161944 augmentation part 201.1179916 magnetization 38.0799788 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.025467 electrons x Angstroem Tr[quadrupol] -14422.015111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.051193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21541E+01 rms(broyden)= 0.21540E+01 rms(prec ) = 0.27316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6618 2.1516 0.6442 0.5206 0.5206 0.1206 0.3230 0.3519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70347795 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403624.84037752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11744774 PAW double counting = 62205.92064332 -60589.24668724 entropy T*S EENTRO = 0.00274394 eigenvalues EBANDS = -2245.80261808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.84600888 eV energy without entropy = -371.84875283 energy(sigma->0) = -371.84692353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10120 total energy-change (2. order) :-0.1423203E+01 (-0.2189851E+00) number of electron 674.0000010 magnetization 54.0426273 augmentation part 201.0058453 magnetization 38.6832396 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.068445 electrons x Angstroem Tr[quadrupol] -14417.943376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 2.620921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15232E+01 rms(broyden)= 0.15231E+01 rms(prec ) = 0.16468E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6593 2.0926 0.6299 0.6299 0.6018 0.6018 0.1207 0.2987 0.2987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.27308726 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403553.79119300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.47876582 PAW double counting = 62313.25823421 -60697.71373699 entropy T*S EENTRO = -0.00863907 eigenvalues EBANDS = -2316.06509143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.26921221 eV energy without entropy = -373.26057313 energy(sigma->0) = -373.26633252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) :-0.3446326E+01 (-0.1256721E+00) number of electron 674.0000010 magnetization 53.0073766 augmentation part 200.9403144 magnetization 36.7969932 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.094942 electrons x Angstroem Tr[quadrupol] -14414.436600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction 3.069022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12661E+01 rms(broyden)= 0.12660E+01 rms(prec ) = 0.13918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6459 2.0247 0.8238 0.8238 0.5443 0.5443 0.1207 0.4099 0.3137 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.72106182 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403492.50395118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.55681153 PAW double counting = 62184.96004860 -60567.46058879 entropy T*S EENTRO = 0.00353944 eigenvalues EBANDS = -2380.29182032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.71553789 eV energy without entropy = -376.71907733 energy(sigma->0) = -376.71671770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) :-0.2456007E+01 (-0.7492909E-01) number of electron 674.0000010 magnetization 50.0264296 augmentation part 200.8236147 magnetization 34.0797150 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.119820 electrons x Angstroem Tr[quadrupol] -14414.081280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction 2.800724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10142E+01 rms(broyden)= 0.10142E+01 rms(prec ) = 0.11099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 2.0046 1.2600 1.2600 0.5356 0.5356 0.5662 0.1207 0.3640 0.3039 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45260719 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403489.97636990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.71780576 PAW double counting = 62066.12605286 -60446.30632128 entropy T*S EENTRO = -0.00129128 eigenvalues EBANDS = -2385.48338936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.17154501 eV energy without entropy = -379.17025373 energy(sigma->0) = -379.17111459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11746 total energy-change (2. order) :-0.8045368E+01 (-0.2292762E+00) number of electron 674.0000010 magnetization 47.0048405 augmentation part 200.5661399 magnetization 31.9988814 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.283431 electrons x Angstroem Tr[quadrupol] -14412.089357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002350 eV added-field ion interaction 3.242452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11959E+01 rms(broyden)= 0.11959E+01 rms(prec ) = 0.13308E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 2.1684 1.3801 1.3801 0.5575 0.5575 0.6886 0.4174 0.1207 0.2845 0.2845 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.89240546 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403472.57877207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.35765982 PAW double counting = 62116.51768679 -60495.56690156 entropy T*S EENTRO = -0.00611214 eigenvalues EBANDS = -2407.13224012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.21691282 eV energy without entropy = -387.21080067 energy(sigma->0) = -387.21487543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11251 total energy-change (2. order) :-0.3198822E+01 (-0.1514985E+00) number of electron 674.0000010 magnetization 45.5447230 augmentation part 200.4544683 magnetization 30.7788342 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.332499 electrons x Angstroem Tr[quadrupol] -14411.071340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003234 eV added-field ion interaction 12.732249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10064E+01 rms(broyden)= 0.10064E+01 rms(prec ) = 0.11968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 2.1080 1.6112 0.9999 0.9999 0.5820 0.5820 0.5867 0.1207 0.3127 0.3127 0.2636 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.38131876 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403459.41183628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.44881763 PAW double counting = 62212.40704294 -60591.58075873 entropy T*S EENTRO = -0.01064494 eigenvalues EBANDS = -2430.94903517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.41573479 eV energy without entropy = -390.40508985 energy(sigma->0) = -390.41218648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.2193752E+01 (-0.4834017E-01) number of electron 674.0000010 magnetization 44.1790791 augmentation part 200.3599707 magnetization 30.0083925 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.295721 electrons x Angstroem Tr[quadrupol] -14411.677040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002558 eV added-field ion interaction 15.735555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89296E+00 rms(broyden)= 0.89295E+00 rms(prec ) = 0.10543E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7193 2.0135 2.0135 0.9489 0.9489 0.5895 0.5895 0.6384 0.1207 0.3791 0.3791 0.3031 0.2274 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.38529999 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403468.73136939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.87851826 PAW double counting = 62148.21918560 -60526.67682731 entropy T*S EENTRO = -0.01339516 eigenvalues EBANDS = -2425.97025988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.60948690 eV energy without entropy = -392.59609174 energy(sigma->0) = -392.60502185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.2003230E+01 (-0.3506255E-01) number of electron 674.0000010 magnetization 41.9586011 augmentation part 200.3246579 magnetization 28.4355902 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.285825 electrons x Angstroem Tr[quadrupol] -14411.820366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002390 eV added-field ion interaction 15.208961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80540E+00 rms(broyden)= 0.80540E+00 rms(prec ) = 0.93635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7301 2.1277 2.1277 1.0059 1.0059 0.5593 0.5593 0.6793 0.6793 0.1207 0.3697 0.3021 0.2439 0.2439 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.85887436 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403474.07155325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.41171053 PAW double counting = 62076.24198561 -60454.13743851 entropy T*S EENTRO = -0.01362229 eigenvalues EBANDS = -2421.20203462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.61271717 eV energy without entropy = -394.59909488 energy(sigma->0) = -394.60817641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11401 total energy-change (2. order) :-0.2323954E+01 (-0.4721873E-01) number of electron 674.0000010 magnetization 38.7804382 augmentation part 200.3303246 magnetization 26.0548615 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.276837 electrons x Angstroem Tr[quadrupol] -14412.043759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002242 eV added-field ion interaction 15.556702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74509E+00 rms(broyden)= 0.74508E+00 rms(prec ) = 0.85524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7553 2.2976 2.2976 1.1509 1.1509 0.7331 0.7331 0.5540 0.5540 0.4305 0.1207 0.3108 0.3108 0.2757 0.1986 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.20676396 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403479.52250222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.70903479 PAW double counting = 62020.31025427 -60397.95684115 entropy T*S EENTRO = -0.01230148 eigenvalues EBANDS = -2416.97044078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.93667162 eV energy without entropy = -396.92437014 energy(sigma->0) = -396.93257113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12002 total energy-change (2. order) :-0.2746677E+01 (-0.6782880E-01) number of electron 674.0000010 magnetization 31.9475829 augmentation part 200.3480284 magnetization 20.3254529 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.253855 electrons x Angstroem Tr[quadrupol] -14412.217318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001885 eV added-field ion interaction 12.750388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66652E+00 rms(broyden)= 0.66652E+00 rms(prec ) = 0.75837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8695 3.6563 2.2450 1.4599 1.4599 0.8042 0.8042 0.5655 0.5655 0.6234 0.1207 0.3315 0.3315 0.3035 0.2395 0.1969 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.40080610 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403486.03193122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.70846303 PAW double counting = 61956.70578593 -60334.02690542 entropy T*S EENTRO = -0.01182340 eigenvalues EBANDS = -2408.72710422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.68334820 eV energy without entropy = -399.67152480 energy(sigma->0) = -399.67940707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13506 total energy-change (2. order) :-0.5577184E+01 (-0.2334198E+00) number of electron 674.0000010 magnetization 27.3084145 augmentation part 200.1794091 magnetization 17.9997688 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.117884 electrons x Angstroem Tr[quadrupol] -14413.818415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 5.569247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50481E+00 rms(broyden)= 0.50480E+00 rms(prec ) = 0.53990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9166 4.6944 2.2335 1.5532 1.5532 0.8377 0.8377 0.5664 0.5664 0.5884 0.1207 0.3919 0.3919 0.3012 0.3012 0.2439 0.1983 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22114372 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403524.69110224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.51741986 PAW double counting = 61801.13469132 -60177.12487287 entropy T*S EENTRO = -0.01516873 eigenvalues EBANDS = -2365.60200474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.26053269 eV energy without entropy = -405.24536396 energy(sigma->0) = -405.25547645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12573 total energy-change (2. order) :-0.3458854E+01 (-0.9856368E-01) number of electron 674.0000010 magnetization 23.5524972 augmentation part 200.0339168 magnetization 16.0782078 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.017186 electrons x Angstroem Tr[quadrupol] -14415.408345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.452989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47569E+00 rms(broyden)= 0.47568E+00 rms(prec ) = 0.48953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9263 5.2918 2.2761 1.6081 1.6081 0.8413 0.8413 0.5658 0.5658 0.5400 0.5400 0.1207 0.3618 0.2984 0.2907 0.2907 0.2330 0.1968 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10528404 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403554.84295499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.72445460 PAW double counting = 61706.99644501 -60082.41571728 entropy T*S EENTRO = -0.02372468 eigenvalues EBANDS = -2331.56253475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.71938706 eV energy without entropy = -408.69566238 energy(sigma->0) = -408.71147883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11892 total energy-change (2. order) :-0.1983671E+01 (-0.5619213E-01) number of electron 674.0000010 magnetization 22.6099705 augmentation part 199.9897064 magnetization 16.9212932 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.141336 electrons x Angstroem Tr[quadrupol] -14416.898915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000584 eV added-field ion interaction -4.147055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52163E+00 rms(broyden)= 0.52162E+00 rms(prec ) = 0.53756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8830 5.3347 2.2830 1.6142 1.6142 0.8381 0.8381 0.5658 0.5658 0.5344 0.5344 0.1207 0.3658 0.2993 0.2909 0.2909 0.2320 0.1966 0.2037 0.0541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50466466 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403576.04847733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10992861 PAW double counting = 61645.90147976 -60021.23867990 entropy T*S EENTRO = -0.03146886 eigenvalues EBANDS = -2306.19986560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.70305766 eV energy without entropy = -410.67158880 energy(sigma->0) = -410.69256804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10486 total energy-change (2. order) :-0.3647423E+00 (-0.5069913E-02) number of electron 674.0000010 magnetization 23.7898514 augmentation part 199.9798438 magnetization 18.5773719 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.184442 electrons x Angstroem Tr[quadrupol] -14417.296283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000995 eV added-field ion interaction -5.411845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51128E+00 rms(broyden)= 0.51128E+00 rms(prec ) = 0.52530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 5.2103 2.2582 1.5911 1.5911 0.8524 0.8524 0.5201 0.5654 0.5654 0.5785 0.5785 0.1207 0.3492 0.3193 0.3193 0.3010 0.2380 0.1969 0.2041 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.23946294 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403581.51043120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80473098 PAW double counting = 61631.58363674 -60006.92688776 entropy T*S EENTRO = -0.03109017 eigenvalues EBANDS = -2299.52658243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06779991 eV energy without entropy = -411.03670974 energy(sigma->0) = -411.05743652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) : 0.2878597E+00 (-0.3352000E-02) number of electron 674.0000010 magnetization 26.4447815 augmentation part 200.0029961 magnetization 20.5319280 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.137240 electrons x Angstroem Tr[quadrupol] -14416.766226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction -4.026862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49822E+00 rms(broyden)= 0.49822E+00 rms(prec ) = 0.51482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 5.2978 1.8358 2.2321 1.5690 1.5690 0.8718 0.8718 0.5646 0.5646 0.6719 0.6719 0.4336 0.1207 0.3477 0.3310 0.3041 0.2768 0.2413 0.1977 0.2022 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62489086 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403573.44339097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03434237 PAW double counting = 61650.83119146 -60026.23023099 entropy T*S EENTRO = -0.03106485 eigenvalues EBANDS = -2308.86503909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77994022 eV energy without entropy = -410.74887537 energy(sigma->0) = -410.76958527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11887 total energy-change (2. order) : 0.5036264E+00 (-0.1245261E-01) number of electron 674.0000010 magnetization 29.1399386 augmentation part 200.0597635 magnetization 21.5293554 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.061264 electrons x Angstroem Tr[quadrupol] -14415.770519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -0.883653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44345E+00 rms(broyden)= 0.44344E+00 rms(prec ) = 0.46101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0240 6.0741 3.3623 2.1964 1.6126 1.6126 1.0088 1.0088 0.5648 0.5648 0.7069 0.7069 0.5691 0.1207 0.3698 0.3698 0.3082 0.3044 0.2583 0.2395 0.1976 0.2022 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76854036 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403556.10434080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55661012 PAW double counting = 61691.93387936 -60067.51865945 entropy T*S EENTRO = -0.01974726 eigenvalues EBANDS = -2329.19195714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27631382 eV energy without entropy = -410.25656657 energy(sigma->0) = -410.26973141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13217 total energy-change (2. order) :-0.4626440E+00 (-0.1798319E-01) number of electron 674.0000010 magnetization 33.1969525 augmentation part 200.0806695 magnetization 24.2312909 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.067637 electrons x Angstroem Tr[quadrupol] -14415.492262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -0.975570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49300E+00 rms(broyden)= 0.49300E+00 rms(prec ) = 0.50049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 6.2493 5.4776 2.1911 1.6248 1.6248 1.1005 1.1005 0.7249 0.7249 0.5650 0.5650 0.5523 0.4776 0.1207 0.3569 0.3181 0.3008 0.3008 0.2467 0.2401 0.1977 0.2021 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67659973 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403550.50421435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52350241 PAW double counting = 61715.88353044 -60091.64606272 entropy T*S EENTRO = -0.01025097 eigenvalues EBANDS = -2334.96142333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73895780 eV energy without entropy = -410.72870683 energy(sigma->0) = -410.73554081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12628 total energy-change (2. order) : 0.3549860E+00 (-0.1452840E-01) number of electron 674.0000010 magnetization 29.1469784 augmentation part 200.0867016 magnetization 19.0827288 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.000382 electrons x Angstroem Tr[quadrupol] -14414.761129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67419E+00 rms(broyden)= 0.67418E+00 rms(prec ) = 0.68779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0347 6.7437 4.1358 2.1616 1.6339 1.6339 1.1030 1.1030 0.7204 0.7204 0.5650 0.5650 0.5810 0.4512 0.2510 0.1207 0.3599 0.3191 0.3042 0.3016 0.2487 0.2394 0.1976 0.2021 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65781710 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403540.20638102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.32461454 PAW double counting = 61737.16557012 -60113.03911066 entropy T*S EENTRO = -0.00508049 eigenvalues EBANDS = -2346.58076239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38397182 eV energy without entropy = -410.37889132 energy(sigma->0) = -410.38227832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11507 total energy-change (2. order) :-0.8465758E+00 (-0.9609002E-02) number of electron 674.0000010 magnetization 20.7990292 augmentation part 200.0779606 magnetization 11.7218310 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.106600 electrons x Angstroem Tr[quadrupol] -14416.055552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction -2.491716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56208E+00 rms(broyden)= 0.56208E+00 rms(prec ) = 0.57920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0783 9.2086 1.7380 1.7380 2.1370 1.7142 1.7142 1.1401 1.1401 0.5650 0.5650 0.7193 0.7193 0.5621 0.5621 0.1207 0.3498 0.3498 0.3045 0.3045 0.2603 0.1976 0.2021 0.2420 0.2339 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.16025546 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403558.93595933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27095569 PAW double counting = 61704.86320253 -60080.67424362 entropy T*S EENTRO = -0.00975961 eigenvalues EBANDS = -2325.20435978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23054766 eV energy without entropy = -411.22078805 energy(sigma->0) = -411.22729446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14708 total energy-change (2. order) :-0.7026213E+00 (-0.6548462E-01) number of electron 674.0000010 magnetization 14.5595203 augmentation part 200.0246307 magnetization 8.8596098 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.365112 electrons x Angstroem Tr[quadrupol] -14419.431345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003900 eV added-field ion interaction -8.534311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59077E+00 rms(broyden)= 0.59075E+00 rms(prec ) = 0.62181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2077 12.5298 1.9546 1.9546 2.1526 1.8419 1.8419 1.1363 1.1363 0.7437 0.7437 0.5649 0.5649 0.5995 0.5995 0.1207 0.3688 0.3688 0.3128 0.3128 0.2951 0.2503 0.2383 0.1699 0.2022 0.1981 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11409232 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403604.85384430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44944975 PAW double counting = 61629.60754858 -60005.43382090 entropy T*S EENTRO = -0.02921550 eigenvalues EBANDS = -2273.08673995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93316901 eV energy without entropy = -411.90395350 energy(sigma->0) = -411.92343051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13687 total energy-change (2. order) :-0.8020177E+00 (-0.3013461E-01) number of electron 674.0000010 magnetization 9.1682395 augmentation part 199.9579879 magnetization 6.3582686 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.550276 electrons x Angstroem Tr[quadrupol] -14421.864312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008859 eV added-field ion interaction -12.862419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61671E+00 rms(broyden)= 0.61669E+00 rms(prec ) = 0.64009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 14.8026 1.9751 1.9751 2.1282 1.9291 1.9291 1.1116 1.1116 0.7515 0.7515 0.5648 0.5648 0.6077 0.6077 0.1207 0.3788 0.3788 0.3374 0.3166 0.3006 0.2831 0.2463 0.2410 0.2021 0.1977 0.1698 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.78102619 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403631.56730189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54634582 PAW double counting = 61582.86626896 -59958.93351509 entropy T*S EENTRO = -0.01775038 eigenvalues EBANDS = -2241.70962127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73518668 eV energy without entropy = -412.71743629 energy(sigma->0) = -412.72926988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12009 total energy-change (2. order) :-0.7828493E+00 (-0.1273159E-01) number of electron 674.0000010 magnetization 7.2585461 augmentation part 199.9565559 magnetization 6.0225184 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.674948 electrons x Angstroem Tr[quadrupol] -14423.679892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013327 eV added-field ion interaction -7.721409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46821E+00 rms(broyden)= 0.46820E+00 rms(prec ) = 0.47647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2549 15.4492 1.9953 1.9953 2.1290 1.9300 1.9300 1.1109 1.1109 0.7481 0.7481 0.5648 0.5648 0.6184 0.6184 0.1207 0.3305 0.3305 0.3376 0.3376 0.3126 0.3126 0.2964 0.2500 0.2375 0.2021 0.1976 0.1699 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.91756734 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403640.19511619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61401552 PAW double counting = 61557.29639819 -59933.69286106 entropy T*S EENTRO = 0.01197491 eigenvalues EBANDS = -2237.76937568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51803598 eV energy without entropy = -413.53001088 energy(sigma->0) = -413.52202761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10558 total energy-change (2. order) :-0.5953194E+00 (-0.2510758E-02) number of electron 674.0000010 magnetization 6.9636788 augmentation part 199.9903530 magnetization 5.9388614 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.642230 electrons x Angstroem Tr[quadrupol] -14422.623550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012067 eV added-field ion interaction -32.257347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38715E+00 rms(broyden)= 0.38715E+00 rms(prec ) = 0.40432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 15.5742 2.0709 2.0709 2.0868 1.9342 1.9342 1.1265 1.1265 0.7357 0.7357 0.5649 0.5649 0.6379 0.6379 0.5141 0.5141 0.1207 0.3702 0.3702 0.3219 0.3219 0.2969 0.2755 0.2472 0.2392 0.2021 0.1976 0.1698 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.38288962 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403637.47896476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97065769 PAW double counting = 61549.65947416 -59926.21981196 entropy T*S EENTRO = 0.01644092 eigenvalues EBANDS = -2215.74340209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11335542 eV energy without entropy = -414.12979634 energy(sigma->0) = -414.11883573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) :-0.1562471E+00 (-0.9874488E-03) number of electron 674.0000010 magnetization 6.1783838 augmentation part 200.0181892 magnetization 5.1977303 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.616670 electrons x Angstroem Tr[quadrupol] -14421.886201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011125 eV added-field ion interaction -42.013025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36040E+00 rms(broyden)= 0.36040E+00 rms(prec ) = 0.37724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2972 16.9972 2.1384 2.1384 2.0594 2.0594 1.8732 1.2039 1.2039 0.8694 0.8694 0.5649 0.5649 0.7018 0.7018 0.6712 0.6712 0.1207 0.4219 0.3629 0.3629 0.3112 0.3061 0.2906 0.2488 0.2390 0.1976 0.2021 0.2088 0.1698 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.62815329 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403629.67805295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76063813 PAW double counting = 61558.94934471 -59935.73408518 entropy T*S EENTRO = 0.01612365 eigenvalues EBANDS = -2213.51108522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.26960257 eV energy without entropy = -414.28572622 energy(sigma->0) = -414.27497712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.2754855E+00 (-0.2404081E-02) number of electron 674.0000010 magnetization 4.1066985 augmentation part 200.0651620 magnetization 3.2091110 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.613472 electrons x Angstroem Tr[quadrupol] -14421.266880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011010 eV added-field ion interaction -47.286272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29114E+00 rms(broyden)= 0.29114E+00 rms(prec ) = 0.30029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 20.2434 2.3357 2.3357 1.8677 1.8677 1.6551 1.4548 1.4548 0.9324 0.9324 0.5649 0.5649 0.6972 0.6972 0.6533 0.6533 0.4828 0.4166 0.1207 0.3468 0.3257 0.3257 0.2923 0.2923 0.2479 0.2387 0.2021 0.1976 0.1698 0.1866 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.35502171 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403611.61816399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31662666 PAW double counting = 61590.53616480 -59967.96197071 entropy T*S EENTRO = 0.01356672 eigenvalues EBANDS = -2225.48569425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54508806 eV energy without entropy = -414.55865478 energy(sigma->0) = -414.54961030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11707 total energy-change (2. order) :-0.2277620E+00 (-0.2946384E-02) number of electron 674.0000010 magnetization 2.9630310 augmentation part 200.1117587 magnetization 2.3320331 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.633539 electrons x Angstroem Tr[quadrupol] -14421.294984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011742 eV added-field ion interaction -48.833050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18626E+00 rms(broyden)= 0.18626E+00 rms(prec ) = 0.19666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 22.0189 2.3991 2.3991 1.7837 1.7837 1.6368 1.6368 1.5609 0.9583 0.9583 0.7438 0.7438 0.5649 0.5649 0.6272 0.6272 0.5309 0.5309 0.1207 0.3617 0.3617 0.3114 0.3114 0.2902 0.2656 0.2478 0.2389 0.2021 0.1976 0.1857 0.1698 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.80751094 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403596.88047717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89935043 PAW double counting = 61604.78176368 -59982.74982955 entropy T*S EENTRO = 0.00469053 eigenvalues EBANDS = -2237.93521990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77285006 eV energy without entropy = -414.77754059 energy(sigma->0) = -414.77441357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10720 total energy-change (2. order) :-0.1654614E+00 (-0.1184298E-02) number of electron 674.0000010 magnetization 2.7578752 augmentation part 200.1386976 magnetization 2.3459602 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.609722 electrons x Angstroem Tr[quadrupol] -14421.221598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010876 eV added-field ion interaction -46.997236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18316E+00 rms(broyden)= 0.18316E+00 rms(prec ) = 0.21414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 22.2136 2.5831 2.5831 1.7449 1.7449 1.6990 1.6990 1.4308 1.0250 1.0250 0.7853 0.7853 0.5649 0.5649 0.6174 0.6174 0.5701 0.5701 0.4174 0.1207 0.3584 0.3319 0.3319 0.2949 0.2949 0.2556 0.2481 0.2387 0.2021 0.1976 0.1859 0.1698 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.64419200 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403584.36124655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63068667 PAW double counting = 61603.09407557 -59981.21420788 entropy T*S EENTRO = 0.00162229 eigenvalues EBANDS = -2252.03279453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93831143 eV energy without entropy = -414.93993372 energy(sigma->0) = -414.93885219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) :-0.6596747E-01 (-0.9514569E-03) number of electron 674.0000010 magnetization 2.8300789 augmentation part 200.1625743 magnetization 2.4629410 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.562092 electrons x Angstroem Tr[quadrupol] -14420.720154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009243 eV added-field ion interaction -39.971780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12981E+00 rms(broyden)= 0.12981E+00 rms(prec ) = 0.14805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 22.3895 2.7636 2.7636 1.7214 1.7214 1.7859 1.7859 1.4252 1.1065 1.1065 0.7763 0.7763 0.5649 0.5649 0.6888 0.6888 0.6213 0.6213 0.4169 0.4169 0.1207 0.3440 0.3440 0.3090 0.2971 0.2971 0.2513 0.2475 0.2389 0.2021 0.1976 0.1859 0.1698 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.67128097 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403561.10056458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41440581 PAW double counting = 61619.46279253 -59997.83549632 entropy T*S EENTRO = 0.00062257 eigenvalues EBANDS = -2281.91668087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00427890 eV energy without entropy = -415.00490147 energy(sigma->0) = -415.00448642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) :-0.2563990E+00 (-0.1323300E-02) number of electron 674.0000010 magnetization 2.6560929 augmentation part 200.1868160 magnetization 2.2733187 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.494852 electrons x Angstroem Tr[quadrupol] -14419.713311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007164 eV added-field ion interaction -33.713672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10072E+00 rms(broyden)= 0.10072E+00 rms(prec ) = 0.10474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 22.7116 2.8124 2.8124 1.7198 1.7198 1.7344 1.7344 1.6080 1.1521 1.1521 0.7858 0.7858 0.7224 0.7224 0.5649 0.5649 0.6075 0.6075 0.4210 0.4210 0.1207 0.3470 0.3470 0.3276 0.3276 0.2951 0.2951 0.2388 0.2495 0.2464 0.2021 0.1976 0.1859 0.1698 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.93146724 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403528.29525702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00022863 PAW double counting = 61633.54186672 -60012.08817864 entropy T*S EENTRO = 0.00044180 eigenvalues EBANDS = -2320.65060759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26067786 eV energy without entropy = -415.26111966 energy(sigma->0) = -415.26082513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) :-0.1192150E+00 (-0.3759013E-03) number of electron 674.0000010 magnetization 2.3285387 augmentation part 200.1960701 magnetization 1.9687071 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.460370 electrons x Angstroem Tr[quadrupol] -14419.181565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006200 eV added-field ion interaction -29.990902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90020E-01 rms(broyden)= 0.90019E-01 rms(prec ) = 0.92859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 22.9535 2.9515 2.9515 1.7267 1.7267 1.8659 1.6184 1.6184 1.1918 1.1918 0.8132 0.8132 0.7493 0.7493 0.5649 0.5649 0.5582 0.5582 0.4849 0.4849 0.4813 0.1207 0.3535 0.3535 0.3165 0.2985 0.2985 0.2651 0.2487 0.2391 0.2443 0.2021 0.1976 0.1859 0.1698 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.65520170 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403510.46252064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81292621 PAW double counting = 61630.71810760 -60009.23349748 entropy T*S EENTRO = 0.00023829 eigenvalues EBANDS = -2342.16970954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37989287 eV energy without entropy = -415.38013116 energy(sigma->0) = -415.37997230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.6870798E-01 (-0.3494269E-03) number of electron 674.0000010 magnetization 1.7231217 augmentation part 200.2043128 magnetization 1.4123286 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.426444 electrons x Angstroem Tr[quadrupol] -14418.686418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005320 eV added-field ion interaction -26.508460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83166E-01 rms(broyden)= 0.83165E-01 rms(prec ) = 0.87847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3983 23.1527 3.2119 3.2119 2.0821 1.7440 1.7440 1.6030 1.6030 1.1324 1.1324 0.8571 0.8571 0.7898 0.7898 0.5649 0.5649 0.5864 0.5864 0.6001 0.5084 0.5084 0.1207 0.3538 0.3538 0.3213 0.3142 0.2922 0.2922 0.2496 0.2475 0.2389 0.2021 0.1976 0.1698 0.1726 0.1859 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.13852379 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403494.27949680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68947745 PAW double counting = 61626.82446980 -60005.29266185 entropy T*S EENTRO = -0.00041988 eigenvalues EBANDS = -2361.82785434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44860084 eV energy without entropy = -415.44818096 energy(sigma->0) = -415.44846088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12223 total energy-change (2. order) :-0.6157495E-01 (-0.8595284E-03) number of electron 674.0000010 magnetization 1.0536160 augmentation part 200.2205625 magnetization 0.8389664 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.358522 electrons x Angstroem Tr[quadrupol] -14417.615865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003760 eV added-field ion interaction -21.216595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60178E-01 rms(broyden)= 0.60176E-01 rms(prec ) = 0.63750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 23.2783 3.6128 3.6128 2.2812 1.7609 1.7609 1.6358 1.6358 1.2366 1.0145 1.0145 0.8780 0.8780 0.5649 0.5649 0.6743 0.6743 0.6828 0.6828 0.5968 0.4275 0.4275 0.1207 0.3478 0.3478 0.3121 0.2986 0.2986 0.2797 0.2389 0.2484 0.2465 0.2021 0.1976 0.1859 0.1727 0.1698 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.43194791 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403462.71439726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51885734 PAW double counting = 61627.39884571 -60005.85205944 entropy T*S EENTRO = -0.00153971 eigenvalues EBANDS = -2398.59119134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51017580 eV energy without entropy = -415.50863608 energy(sigma->0) = -415.50966256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12930 total energy-change (2. order) :-0.9494008E-01 (-0.1399255E-02) number of electron 674.0000010 magnetization 0.5932999 augmentation part 200.2387947 magnetization 0.4883922 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.269768 electrons x Angstroem Tr[quadrupol] -14416.054018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002129 eV added-field ion interaction -14.354569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49741E-01 rms(broyden)= 0.49738E-01 rms(prec ) = 0.53143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 23.4965 5.0058 2.7498 2.7498 1.7663 1.7663 1.5932 1.5932 1.5706 1.1092 1.1092 0.8296 0.8296 0.7670 0.7670 0.5649 0.5649 0.6649 0.6649 0.6065 0.4490 0.4490 0.1207 0.3707 0.3496 0.3496 0.3097 0.3045 0.2959 0.2724 0.2388 0.2483 0.2463 0.2021 0.1976 0.1859 0.1698 0.1726 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.29560512 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403419.12422035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29421980 PAW double counting = 61637.68168654 -60016.16543027 entropy T*S EENTRO = -0.00239016 eigenvalues EBANDS = -2448.88394756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60511587 eV energy without entropy = -415.60272571 energy(sigma->0) = -415.60431915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11855 total energy-change (2. order) :-0.7407059E-01 (-0.7400001E-03) number of electron 674.0000010 magnetization 0.1238810 augmentation part 200.2481617 magnetization 0.0973961 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.218073 electrons x Angstroem Tr[quadrupol] -14414.958691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001391 eV added-field ion interaction -10.953199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45643E-01 rms(broyden)= 0.45641E-01 rms(prec ) = 0.49228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 23.9504 6.4772 2.6797 2.6797 2.0821 1.7667 1.7667 1.5751 1.5751 1.1068 1.1068 0.8341 0.8341 0.8147 0.8147 0.5649 0.5649 0.6363 0.6363 0.5896 0.5896 0.4443 0.4443 0.1207 0.3528 0.3528 0.3132 0.3132 0.2949 0.2949 0.2676 0.2388 0.2488 0.2452 0.2021 0.1976 0.1859 0.1698 0.1726 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.69771305 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403391.47458064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16409263 PAW double counting = 61645.41419082 -60023.89162807 entropy T*S EENTRO = -0.00206762 eigenvalues EBANDS = -2479.88626762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67918646 eV energy without entropy = -415.67711884 energy(sigma->0) = -415.67849725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11282 total energy-change (2. order) :-0.6253916E-01 (-0.4066306E-03) number of electron 674.0000010 magnetization -0.2771986 augmentation part 200.2522790 magnetization -0.2251779 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.202164 electrons x Angstroem Tr[quadrupol] -14414.483591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001196 eV added-field ion interaction -8.947756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36749E-01 rms(broyden)= 0.36748E-01 rms(prec ) = 0.38960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 24.3018 7.4299 2.7179 2.7179 2.3854 1.7654 1.7654 1.5830 1.5830 1.1620 1.1620 0.8519 0.8519 0.8474 0.8474 0.5649 0.5649 0.6539 0.6539 0.6232 0.6232 0.4576 0.4576 0.1207 0.3933 0.3486 0.3486 0.3080 0.3080 0.2921 0.2893 0.2566 0.2388 0.2475 0.2457 0.2021 0.1976 0.1859 0.1698 0.1726 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70335148 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403379.66502166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09021055 PAW double counting = 61648.35631831 -60026.82093114 entropy T*S EENTRO = -0.00177214 eigenvalues EBANDS = -2493.70324202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74172563 eV energy without entropy = -415.73995349 energy(sigma->0) = -415.74113491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11422 total energy-change (2. order) :-0.6060809E-01 (-0.4175475E-03) number of electron 674.0000010 magnetization -0.3645130 augmentation part 200.2508521 magnetization -0.2497367 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.204080 electrons x Angstroem Tr[quadrupol] -14414.277246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001218 eV added-field ion interaction -8.423675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33611E-01 rms(broyden)= 0.33611E-01 rms(prec ) = 0.35295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 24.4387 8.4743 2.8735 2.8735 2.4187 1.7653 1.7653 1.5884 1.5884 1.2542 1.2542 0.9465 0.9465 0.8423 0.8423 0.5649 0.5649 0.6798 0.6798 0.6201 0.6201 0.5645 0.4486 0.4486 0.1207 0.3533 0.3533 0.3423 0.3137 0.2984 0.2984 0.2804 0.2388 0.2501 0.2485 0.2435 0.2021 0.1976 0.1859 0.1698 0.1726 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22740992 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403376.03594706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03838321 PAW double counting = 61652.17527719 -60030.66015882 entropy T*S EENTRO = -0.00149675 eigenvalues EBANDS = -2497.84516239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80233372 eV energy without entropy = -415.80083697 energy(sigma->0) = -415.80183480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) :-0.5169433E-01 (-0.2942197E-03) number of electron 674.0000010 magnetization -0.2548728 augmentation part 200.2415886 magnetization -0.1360600 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.217557 electrons x Angstroem Tr[quadrupol] -14414.248585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001385 eV added-field ion interaction -8.330819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28439E-01 rms(broyden)= 0.28439E-01 rms(prec ) = 0.29740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 24.4146 9.2234 3.1403 3.1403 1.7667 1.7667 1.8831 1.8831 1.5824 1.5824 1.0892 1.0521 1.0521 0.8348 0.8348 0.7266 0.7266 0.5649 0.5649 0.6326 0.6326 0.5796 0.4669 0.4669 0.1207 0.4033 0.3509 0.3509 0.3218 0.3113 0.2980 0.2980 0.2764 0.1976 0.2021 0.2388 0.2500 0.2472 0.2430 0.1859 0.1698 0.1726 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32010026 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403377.60411730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01091728 PAW double counting = 61653.76808319 -60032.24328940 entropy T*S EENTRO = -0.00162765 eigenvalues EBANDS = -2496.40345542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85402805 eV energy without entropy = -415.85240040 energy(sigma->0) = -415.85348550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11384 total energy-change (2. order) :-0.3560245E-01 (-0.2005841E-03) number of electron 674.0000010 magnetization -0.2369667 augmentation part 200.2302772 magnetization -0.1489223 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.239782 electrons x Angstroem Tr[quadrupol] -14414.370700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001682 eV added-field ion interaction -9.181877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18623E-01 rms(broyden)= 0.18623E-01 rms(prec ) = 0.19690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 24.3526 9.4710 3.3584 3.3584 2.1111 2.1111 1.7674 1.7674 1.5643 1.5643 1.0787 1.0787 1.0599 0.8382 0.8382 0.7729 0.7729 0.5649 0.5649 0.6358 0.6358 0.6027 0.6027 0.4464 0.4464 0.1207 0.3783 0.3507 0.3507 0.3134 0.3134 0.2969 0.2969 0.2754 0.1976 0.2021 0.2388 0.2492 0.2471 0.2431 0.1859 0.1698 0.1726 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.46874471 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403383.48677329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01013889 PAW double counting = 61649.27167476 -60027.69214251 entropy T*S EENTRO = -0.00175158 eigenvalues EBANDS = -2489.75888247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88963050 eV energy without entropy = -415.88787892 energy(sigma->0) = -415.88904664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10825 total energy-change (2. order) :-0.2527248E-01 (-0.7506804E-04) number of electron 674.0000010 magnetization -0.1611349 augmentation part 200.2266785 magnetization -0.0836170 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.258293 electrons x Angstroem Tr[quadrupol] -14414.506406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001952 eV added-field ion interaction -9.890703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14822E-01 rms(broyden)= 0.14821E-01 rms(prec ) = 0.15341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5490 24.0605 9.8296 2.7932 1.6858 1.6858 2.1940 2.1940 2.0080 1.5544 1.5544 0.9340 0.7841 0.7841 0.7608 0.7608 0.6832 0.6832 0.5577 0.5577 0.5596 0.4389 0.4389 0.1309 0.3529 0.3529 0.3619 0.3139 0.2996 0.2996 0.1682 0.1694 0.1729 0.1862 0.1976 0.2022 0.2733 0.2389 0.2475 0.2475 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.75964911 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403388.00237368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99860756 PAW double counting = 61644.17390180 -60022.57440477 entropy T*S EENTRO = -0.00182890 eigenvalues EBANDS = -2484.56781509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91490298 eV energy without entropy = -415.91307407 energy(sigma->0) = -415.91429334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11282 total energy-change (2. order) :-0.2687198E-01 (-0.7226728E-04) number of electron 674.0000010 magnetization -0.0661810 augmentation part 200.2231949 magnetization -0.0114054 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.275958 electrons x Angstroem Tr[quadrupol] -14414.661177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002228 eV added-field ion interaction -9.743803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12220E-01 rms(broyden)= 0.12219E-01 rms(prec ) = 0.13385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5610 23.9703 10.7545 2.8747 2.3326 2.3326 2.2282 1.6896 1.6896 1.5567 1.5567 0.9826 0.8074 0.8074 0.7852 0.7852 0.6827 0.6827 0.6314 0.6314 0.5205 0.4456 0.4456 0.1373 0.3827 0.3529 0.3529 0.1681 0.1693 0.1729 0.1862 0.1976 0.2022 0.3310 0.2999 0.2999 0.3059 0.2734 0.2389 0.2474 0.2474 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.90627250 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403392.18039276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98753916 PAW double counting = 61641.84074848 -60020.23367973 entropy T*S EENTRO = -0.00189273 eigenvalues EBANDS = -2480.55973087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94177495 eV energy without entropy = -415.93988222 energy(sigma->0) = -415.94114404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11448 total energy-change (2. order) :-0.4314900E-01 (-0.6469748E-04) number of electron 674.0000010 magnetization 0.0088509 augmentation part 200.2215900 magnetization 0.0383905 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.284637 electrons x Angstroem Tr[quadrupol] -14414.654927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002370 eV added-field ion interaction -10.050241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94226E-02 rms(broyden)= 0.94221E-02 rms(prec ) = 0.12564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 23.8927 11.4190 2.9213 2.5035 2.2214 2.2214 1.7026 1.7026 1.5465 1.5465 1.1370 0.9764 0.7482 0.7482 0.8085 0.8085 0.6883 0.6883 0.5891 0.5449 0.4882 0.4559 0.4559 0.1370 0.3608 0.3512 0.3512 0.1681 0.1692 0.1729 0.1862 0.1976 0.2021 0.3233 0.2990 0.2990 0.2948 0.2733 0.2388 0.2476 0.2476 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.59969284 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403393.07679929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94916993 PAW double counting = 61641.27332486 -60019.67126445 entropy T*S EENTRO = -0.00198677 eigenvalues EBANDS = -2479.35642207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98492396 eV energy without entropy = -415.98293718 energy(sigma->0) = -415.98426170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.2232207E-01 (-0.2628767E-04) number of electron 674.0000010 magnetization 0.0541773 augmentation part 200.2213699 magnetization 0.0626563 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.291570 electrons x Angstroem Tr[quadrupol] -14414.373824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002487 eV added-field ion interaction -16.384592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75855E-02 rms(broyden)= 0.75853E-02 rms(prec ) = 0.10249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5676 23.8211 12.0039 3.0317 2.6863 1.6940 1.6940 2.1989 2.1989 1.8917 1.5637 1.5637 0.9724 0.7751 0.7751 0.7162 0.7162 0.6991 0.6991 0.5845 0.5845 0.5182 0.4577 0.4577 0.1353 0.3701 0.3701 0.3464 0.3464 0.1682 0.1692 0.1730 0.1862 0.1977 0.2020 0.3007 0.3007 0.3074 0.2792 0.2738 0.2388 0.2477 0.2477 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.26522435 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403394.19967379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93095015 PAW double counting = 61641.46616119 -60019.87427371 entropy T*S EENTRO = -0.00204613 eigenvalues EBANDS = -2471.89294909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00724603 eV energy without entropy = -416.00519991 energy(sigma->0) = -416.00656399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10090 total energy-change (2. order) :-0.8457133E-02 (-0.1513476E-04) number of electron 674.0000010 magnetization 0.0368288 augmentation part 200.2216004 magnetization 0.0292239 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.299415 electrons x Angstroem Tr[quadrupol] -14414.385103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002623 eV added-field ion interaction -17.718792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62521E-02 rms(broyden)= 0.62519E-02 rms(prec ) = 0.81726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5629 23.8225 12.2329 3.2636 2.7282 2.2564 2.2564 1.6949 1.6949 1.9946 1.5837 1.5837 0.9709 0.8210 0.8210 0.6743 0.6743 0.6895 0.6895 0.6480 0.6480 0.5450 0.5650 0.4233 0.4233 0.1352 0.3776 0.3476 0.3476 0.1682 0.1692 0.1730 0.1863 0.1977 0.2020 0.3350 0.3122 0.2990 0.2990 0.2752 0.2617 0.2388 0.2478 0.2478 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.93088859 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403395.94452958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92675279 PAW double counting = 61641.26591629 -60019.68244292 entropy T*S EENTRO = -0.00206962 eigenvalues EBANDS = -2468.80957970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01570316 eV energy without entropy = -416.01363354 energy(sigma->0) = -416.01501329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8313 total energy-change (2. order) :-0.1568310E-02 (-0.4306655E-05) number of electron 674.0000010 magnetization 0.0242069 augmentation part 200.2218746 magnetization 0.0176569 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.304426 electrons x Angstroem Tr[quadrupol] -14414.438524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002711 eV added-field ion interaction -18.015320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51066E-02 rms(broyden)= 0.51064E-02 rms(prec ) = 0.68495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 14.4689 9.9647 3.4511 2.5477 1.5598 1.5598 2.0379 1.8815 1.6594 1.6594 1.0292 0.8500 0.8500 0.8197 0.5996 0.5996 0.6379 0.5539 0.5539 0.4212 0.4212 0.3778 0.3657 0.3657 0.1618 0.1678 0.1699 0.1773 0.1862 0.2020 0.3170 0.3113 0.3010 0.2930 0.2730 0.2318 0.2511 0.2493 0.2427 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.63427255 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403397.26346838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92762495 PAW double counting = 61640.63105213 -60019.04873786 entropy T*S EENTRO = -0.00207596 eigenvalues EBANDS = -2467.19529990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01727147 eV energy without entropy = -416.01519552 energy(sigma->0) = -416.01657949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7467 total energy-change (2. order) : 0.1317095E-02 (-0.2988035E-05) number of electron 674.0000010 magnetization -0.0115473 augmentation part 200.2226199 magnetization -0.0147908 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.306666 electrons x Angstroem Tr[quadrupol] -14414.498275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002751 eV added-field ion interaction -18.147851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26642E-02 rms(broyden)= 0.26638E-02 rms(prec ) = 0.32203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 15.9116 9.8064 3.9979 2.4608 2.1595 1.8441 1.8441 1.8645 1.4787 1.4787 0.8554 0.8554 0.9382 0.9382 0.7510 0.5910 0.5910 0.5972 0.5170 0.4705 0.4705 0.3709 0.3709 0.3674 0.3674 0.1511 0.1741 0.1680 0.1694 0.1862 0.2021 0.3182 0.3018 0.3018 0.2948 0.2739 0.2320 0.2504 0.2427 0.2470 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.50170140 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403398.51742669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93341956 PAW double counting = 61640.57948803 -60018.99669032 entropy T*S EENTRO = -0.00203605 eigenvalues EBANDS = -2465.81377130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01595438 eV energy without entropy = -416.01391833 energy(sigma->0) = -416.01527570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7299 total energy-change (2. order) :-0.1672228E-02 (-0.2282092E-05) number of electron 674.0000010 magnetization -0.0160284 augmentation part 200.2228238 magnetization -0.0128393 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.310891 electrons x Angstroem Tr[quadrupol] -14414.540572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002828 eV added-field ion interaction -18.397894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26161E-02 rms(broyden)= 0.26159E-02 rms(prec ) = 0.30588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 15.9019 10.2432 4.2063 2.4574 1.5212 1.5212 2.1413 1.7932 1.7932 1.8661 1.3232 1.0366 0.8499 0.8499 0.7123 0.7123 0.5950 0.5950 0.6004 0.5422 0.4712 0.1495 0.3799 0.3667 0.3667 0.3738 0.1680 0.1695 0.1739 0.1862 0.2022 0.3185 0.3123 0.2984 0.2984 0.2308 0.2866 0.2727 0.2504 0.2429 0.2464 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.25158153 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403399.48287366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93250066 PAW double counting = 61639.87681749 -60018.29349633 entropy T*S EENTRO = -0.00203147 eigenvalues EBANDS = -2464.59948582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01762661 eV energy without entropy = -416.01559514 energy(sigma->0) = -416.01694945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7253 total energy-change (2. order) :-0.1125205E-02 (-0.2169861E-05) number of electron 674.0000010 magnetization 0.0028092 augmentation part 200.2226059 magnetization 0.0069800 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.313845 electrons x Angstroem Tr[quadrupol] -14414.522927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002882 eV added-field ion interaction -19.509115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20779E-02 rms(broyden)= 0.20776E-02 rms(prec ) = 0.24966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 16.8521 11.0005 4.3469 2.4644 1.9021 1.9021 2.0595 2.0595 1.8044 1.4236 1.4236 0.9889 0.8451 0.8451 0.7650 0.7650 0.6034 0.6034 0.6126 0.5223 0.4578 0.4578 0.1498 0.3804 0.3804 0.3754 0.3607 0.1680 0.1739 0.1695 0.1861 0.2022 0.3161 0.3135 0.2308 0.2966 0.3005 0.2810 0.2719 0.2504 0.2428 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.14030655 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403400.24047886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93269831 PAW double counting = 61639.70868182 -60018.12348079 entropy T*S EENTRO = -0.00203217 eigenvalues EBANDS = -2462.73380767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01875181 eV energy without entropy = -416.01671964 energy(sigma->0) = -416.01807442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6714 total energy-change (2. order) :-0.5067433E-03 (-0.1037242E-05) number of electron 674.0000010 magnetization 0.0082956 augmentation part 200.2223004 magnetization 0.0091118 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.315375 electrons x Angstroem Tr[quadrupol] -14414.492948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002910 eV added-field ion interaction -20.545162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10658E-02 rms(broyden)= 0.10653E-02 rms(prec ) = 0.14372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 16.8091 11.5953 4.6217 2.4462 2.2553 2.2553 1.9176 1.9176 1.8477 1.4282 1.4282 0.8664 0.8664 0.9236 0.9236 0.7284 0.7284 0.5923 0.5923 0.6184 0.5283 0.4654 0.1465 0.3848 0.3848 0.3773 0.3591 0.1737 0.1680 0.1695 0.1862 0.2022 0.2290 0.3227 0.3178 0.2428 0.2484 0.2458 0.2458 0.2717 0.2782 0.2877 0.3005 0.3016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.10423155 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403400.75832210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93375378 PAW double counting = 61639.85525583 -60018.26843087 entropy T*S EENTRO = -0.00203663 eigenvalues EBANDS = -2461.18307111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01925856 eV energy without entropy = -416.01722192 energy(sigma->0) = -416.01857968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6517 total energy-change (2. order) :-0.6123826E-03 (-0.9875351E-06) number of electron 674.0000010 magnetization 0.0027559 augmentation part 200.2223590 magnetization 0.0023082 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.316902 electrons x Angstroem Tr[quadrupol] -14414.463366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002938 eV added-field ion interaction -21.590163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64401E-03 rms(broyden)= 0.64318E-03 rms(prec ) = 0.76994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 11.5720 11.5720 4.9962 2.4046 2.2241 2.2241 1.4581 1.4581 1.5434 1.5434 0.9806 0.9806 0.9814 0.7425 0.7425 0.6055 0.6055 0.6639 0.5941 0.4112 0.4009 0.3814 0.3814 0.1428 0.3642 0.1694 0.1681 0.1736 0.1861 0.3172 0.3047 0.3041 0.2700 0.2700 0.2760 0.2729 0.2362 0.2426 0.2441 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.05920244 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403401.22728526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93410486 PAW double counting = 61639.74987889 -60018.16140624 entropy T*S EENTRO = -0.00203415 eigenvalues EBANDS = -2459.67169246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01987094 eV energy without entropy = -416.01783679 energy(sigma->0) = -416.01919289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4653 total energy-change (2. order) :-0.3025920E-03 (-0.2363693E-06) number of electron 674.0000010 magnetization 0.0028134 augmentation part 200.2224461 magnetization 0.0032019 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.317572 electrons x Angstroem Tr[quadrupol] -14414.423628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002950 eV added-field ion interaction -22.583333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55953E-03 rms(broyden)= 0.55860E-03 rms(prec ) = 0.68769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 11.6596 11.6596 5.1035 2.4395 2.3194 2.3194 1.4526 1.4526 1.5579 1.5579 0.9965 0.9965 1.0245 0.7793 0.7589 0.7589 0.6256 0.6256 0.5875 0.4321 0.4321 0.1384 0.3783 0.3783 0.3632 0.3632 0.1861 0.1693 0.1682 0.1732 0.3138 0.3058 0.3032 0.2685 0.2685 0.2762 0.2730 0.2362 0.2474 0.2423 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.06602001 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403401.40844155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93396821 PAW double counting = 61639.70730828 -60018.11864101 entropy T*S EENTRO = -0.00203347 eigenvalues EBANDS = -2458.49771498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02017353 eV energy without entropy = -416.01814006 energy(sigma->0) = -416.01949571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4176 total energy-change (2. order) :-0.2176730E-03 (-0.1670210E-06) number of electron 674.0000010 magnetization -0.0032672 augmentation part 200.2224901 magnetization -0.0031577 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.318079 electrons x Angstroem Tr[quadrupol] -14414.382508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002960 eV added-field ion interaction -23.568399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38952E-03 rms(broyden)= 0.38820E-03 rms(prec ) = 0.46600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 11.5079 11.5079 5.4157 2.7783 2.3391 2.3391 1.4640 1.4640 1.5444 1.5444 1.3370 0.9584 0.9584 0.9450 0.7553 0.7553 0.6302 0.6302 0.5931 0.5561 0.1369 0.4217 0.3979 0.3720 0.3720 0.3697 0.1693 0.1682 0.1732 0.1861 0.3316 0.2227 0.3186 0.3036 0.3021 0.2759 0.2737 0.2583 0.2583 0.2406 0.2465 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.08094439 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403401.58145620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93404366 PAW double counting = 61639.74320768 -60018.15447984 entropy T*S EENTRO = -0.00203478 eigenvalues EBANDS = -2457.33997711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02039120 eV energy without entropy = -416.01835642 energy(sigma->0) = -416.01971294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6223 total energy-change (2. order) :-0.2119534E-03 (-0.3169575E-06) number of electron 674.0000010 magnetization -0.0042608 augmentation part 200.2226334 magnetization -0.0030427 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.316309 electrons x Angstroem Tr[quadrupol] -14415.108418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002927 eV added-field ion interaction -9.281062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18295E-02 rms(broyden)= 0.18291E-02 rms(prec ) = 0.26913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 11.5349 11.5349 5.4275 2.8381 2.3390 2.3390 1.4586 1.4586 1.5149 1.5149 1.5694 0.9901 0.9901 0.9594 0.7606 0.7606 0.6808 0.6808 0.0466 0.5777 0.5777 0.5621 0.4104 0.3881 0.3881 0.1694 0.1683 0.1726 0.1861 0.3685 0.2113 0.3401 0.3223 0.3223 0.3034 0.2989 0.2758 0.2734 0.2618 0.2373 0.2479 0.2443 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.36831471 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403401.73077664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93391807 PAW double counting = 61639.72911827 -60018.14047868 entropy T*S EENTRO = -0.00203001 eigenvalues EBANDS = -2471.47802988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02060316 eV energy without entropy = -416.01857315 energy(sigma->0) = -416.01992649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3017 total energy-change (2. order) :-0.2674188E-04 (-0.3345504E-07) number of electron 674.0000010 magnetization -0.0035698 augmentation part 200.2226522 magnetization -0.0021512 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.315676 electrons x Angstroem Tr[quadrupol] -14415.442271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002915 eV added-field ion interaction -2.669476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17399E-02 rms(broyden)= 0.17396E-02 rms(prec ) = 0.25812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 11.6366 11.6366 5.4298 2.8638 2.3549 2.3549 1.4506 1.4506 1.5291 1.5291 1.6003 1.1631 0.8550 0.8550 0.8940 0.8940 0.0447 0.6541 0.6541 0.5987 0.5987 0.5711 0.4337 0.4337 0.1693 0.1682 0.1726 0.1861 0.3797 0.3797 0.3537 0.3537 0.2127 0.3282 0.3175 0.3017 0.3006 0.2744 0.2741 0.2374 0.2495 0.2495 0.2444 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97991231 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403401.70410477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93377780 PAW double counting = 61639.74388936 -60018.15539967 entropy T*S EENTRO = -0.00202947 eigenvalues EBANDS = -2478.11603646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02062990 eV energy without entropy = -416.01860043 energy(sigma->0) = -416.01995341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2351 total energy-change (2. order) : 0.2775887E-05 (-0.3837241E-08) number of electron 674.0000010 magnetization -0.0035698 augmentation part 200.2226522 magnetization -0.0021512 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.315600 electrons x Angstroem Tr[quadrupol] -14415.585991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002914 eV added-field ion interaction 0.156064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80545344 Ewald energy TEWEN = 353434.34872768 -Hartree energ DENC = -403401.70518087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93377764 PAW double counting = 61639.74907653 -60018.16064338 entropy T*S EENTRO = -0.00203042 eigenvalues EBANDS = -2480.94044106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02062712 eV energy without entropy = -416.01859670 energy(sigma->0) = -416.01995032 -------------------------------------------------------------------------------------------------------- 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 -73.7673 2 -73.7572 3 -73.7611 4 -73.7682 5 -73.7677 6 -73.7693 7 -73.7659 8 -73.7720 9 -73.7748 10 -73.7566 11 -73.7668 12 -73.7551 13 -73.7708 14 -73.7640 15 -73.7717 16 -73.7624 17 -74.2794 18 -74.2918 19 -74.2769 20 -74.2804 21 -74.2765 22 -74.2905 23 -74.2798 24 -74.2978 25 -74.2833 26 -74.2787 27 -74.2843 28 -74.2789 29 -74.2897 30 -74.2855 31 -74.2854 32 -74.2920 33 -74.3051 34 -74.2798 35 -74.3051 36 -74.2857 37 -74.2749 38 -74.2697 39 -74.2791 40 -74.2811 41 -74.2821 42 -74.2792 43 -74.2846 44 -74.2803 45 -74.2717 46 -74.2802 47 -74.3040 48 -74.2708 49 -73.7845 50 -73.7454 51 -73.7937 52 -73.7609 53 -73.8174 54 -73.7401 55 -73.7801 56 -73.7681 57 -73.7634 58 -73.7635 59 -73.7628 60 -73.7588 61 -73.7763 62 -73.7907 63 -73.7517 64 -73.7691 65 -39.0944 66 -41.3625 67 -39.9502 68 -40.3116 69 -76.4147 70 -76.2723 71 -77.1063 72 -76.8446 73 -95.1728 E-fermi : -0.1153 XC(G=0): -5.1401 alpha+bet : -5.3836 Fermi energy: -0.1152565223 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.7150 1.00000 2 -21.4531 1.00000 3 -21.0194 1.00000 4 -20.8226 1.00000 5 -11.1002 1.00000 6 -10.0707 1.00000 7 -9.7111 1.00000 8 -8.8614 1.00000 9 -8.3518 1.00000 10 -7.8785 1.00000 11 -7.8763 1.00000 12 -7.8738 1.00000 13 -7.8727 1.00000 14 -7.8701 1.00000 15 -7.8662 1.00000 16 -7.3158 1.00000 17 -7.2236 1.00000 18 -7.1882 1.00000 19 -7.0229 1.00000 20 -6.9452 1.00000 21 -6.9441 1.00000 22 -6.9407 1.00000 23 -6.8036 1.00000 24 -6.8019 1.00000 25 -6.8008 1.00000 26 -6.7954 1.00000 27 -6.7894 1.00000 28 -6.7846 1.00000 29 -6.7806 1.00000 30 -6.7791 1.00000 31 -6.7778 1.00000 32 -6.4524 1.00000 33 -6.3412 1.00000 34 -6.3388 1.00000 35 -6.3357 1.00000 36 -6.0568 1.00000 37 -6.0454 1.00000 38 -6.0412 1.00000 39 -6.0386 1.00000 40 -6.0341 1.00000 41 -6.0331 1.00000 42 -6.0302 1.00000 43 -6.0297 1.00000 44 -6.0273 1.00000 45 -6.0266 1.00000 46 -6.0235 1.00000 47 -6.0220 1.00000 48 -6.0208 1.00000 49 -6.0167 1.00000 50 -6.0163 1.00000 51 -5.9397 1.00000 52 -5.9348 1.00000 53 -5.9298 1.00000 54 -5.8762 1.00000 55 -5.8712 1.00000 56 -5.8696 1.00000 57 -5.8674 1.00000 58 -5.8662 1.00000 59 -5.8624 1.00000 60 -5.7080 1.00000 61 -5.7009 1.00000 62 -5.6762 1.00000 63 -5.6746 1.00000 64 -5.6729 1.00000 65 -5.6662 1.00000 66 -5.5589 1.00000 67 -5.5547 1.00000 68 -5.5479 1.00000 69 -5.5460 1.00000 70 -5.5444 1.00000 71 -5.5420 1.00000 72 -5.4799 1.00000 73 -5.2319 1.00000 74 -5.2027 1.00000 75 -5.2007 1.00000 76 -5.1984 1.00000 77 -5.1968 1.00000 78 -5.1915 1.00000 79 -5.1452 1.00000 80 -5.1056 1.00000 81 -5.0986 1.00000 82 -5.0608 1.00000 83 -5.0492 1.00000 84 -5.0432 1.00000 85 -5.0364 1.00000 86 -5.0336 1.00000 87 -5.0322 1.00000 88 -5.0107 1.00000 89 -4.9995 1.00000 90 -4.9966 1.00000 91 -4.9934 1.00000 92 -4.9926 1.00000 93 -4.9912 1.00000 94 -4.9489 1.00000 95 -4.6067 1.00000 96 -4.5996 1.00000 97 -4.5883 1.00000 98 -4.5837 1.00000 99 -4.5807 1.00000 100 -4.5759 1.00000 101 -4.5417 1.00000 102 -4.5352 1.00000 103 -4.5328 1.00000 104 -4.5279 1.00000 105 -4.5264 1.00000 106 -4.5253 1.00000 107 -4.5242 1.00000 108 -4.5221 1.00000 109 -4.5211 1.00000 110 -4.5191 1.00000 111 -4.5129 1.00000 112 -4.4929 1.00000 113 -4.4040 1.00000 114 -4.3952 1.00000 115 -4.3923 1.00000 116 -4.3916 1.00000 117 -4.3895 1.00000 118 -4.3873 1.00000 119 -4.1991 1.00000 120 -4.1338 1.00000 121 -4.1095 1.00000 122 -4.1076 1.00000 123 -4.1017 1.00000 124 -4.0938 1.00000 125 -4.0894 1.00000 126 -4.0864 1.00000 127 -4.0841 1.00000 128 -4.0207 1.00000 129 -4.0195 1.00000 130 -4.0153 1.00000 131 -4.0058 1.00000 132 -3.9740 1.00000 133 -3.9585 1.00000 134 -3.9529 1.00000 135 -3.9466 1.00000 136 -3.9445 1.00000 137 -3.9344 1.00000 138 -3.9334 1.00000 139 -3.8701 1.00000 140 -3.8142 1.00000 141 -3.8003 1.00000 142 -3.7988 1.00000 143 -3.7957 1.00000 144 -3.7926 1.00000 145 -3.7842 1.00000 146 -3.7797 1.00000 147 -3.7791 1.00000 148 -3.7556 1.00000 149 -3.6683 1.00000 150 -3.6663 1.00000 151 -3.6541 1.00000 152 -3.5699 1.00000 153 -3.5680 1.00000 154 -3.5631 1.00000 155 -3.5588 1.00000 156 -3.5575 1.00000 157 -3.5421 1.00000 158 -3.4749 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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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.894E+01 -.110E-03 0.641E-04 -.182E-01 ----------------------------------------------------------------------------------------------- -.564E+02 -.285E+02 -.153E+02 0.256E-12 0.142E-12 -.932E-11 0.564E+02 0.285E+02 0.108E+02 -.137E-02 0.153E-02 0.447E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00189 6.36630 0.01985 0.002942 -0.002568 -0.004961 9.61863 8.76669 0.01564 0.001155 -0.001974 0.004801 8.23257 6.36700 0.01945 -0.001196 -0.002105 -0.016194 6.84452 8.76728 0.02598 0.000303 -0.002132 -0.008101 12.38693 3.96475 0.02100 0.005470 -0.001200 -0.005233 11.00387 1.56244 0.03029 0.000721 -0.001710 0.001266 9.61805 3.96459 0.02256 -0.000222 -0.002864 -0.012550 2.68900 1.56529 0.02147 -0.000404 0.000565 0.004250 15.15981 8.76654 0.03054 0.004228 -0.002246 -0.003058 13.77181 6.36767 0.01651 0.003498 -0.001895 -0.003325 12.38719 8.76597 0.02233 0.003207 -0.001986 0.003986 5.45877 6.36672 0.01607 0.002303 -0.002724 -0.007246 8.23093 1.56229 0.02646 0.001274 0.001518 -0.002373 6.84681 3.96357 0.02014 -0.001363 0.000096 -0.008763 5.45994 1.56327 0.02600 0.001548 -0.001180 -0.005313 4.07331 3.96394 0.01699 0.001557 0.001804 -0.011151 12.38782 7.16144 2.31765 0.003449 -0.002841 -0.006187 11.00398 4.75795 2.31725 0.001905 -0.002488 -0.017660 9.61880 7.16442 2.31390 0.001300 -0.005435 -0.011449 13.77390 4.76050 2.30784 0.002843 -0.001605 -0.002476 11.00380 9.56082 2.32321 0.002034 0.001830 -0.004490 4.07815 2.36203 2.32062 -0.000991 0.003745 -0.012681 8.23526 9.56597 2.31457 -0.005479 -0.004469 -0.004494 12.39368 2.35810 2.32211 -0.004627 0.009472 0.003848 8.23260 4.76034 2.31110 -0.004456 -0.001594 -0.011937 6.84375 7.16161 2.31248 0.002688 -0.002392 -0.006111 5.45904 4.75902 2.30688 0.003510 0.003119 -0.010879 15.16008 7.15938 2.31611 0.000935 0.001298 -0.005597 9.61931 2.35572 2.32103 -0.003390 0.007911 -0.001202 13.77323 9.56084 2.32624 0.004716 -0.001093 -0.004071 6.84590 2.35916 2.32188 0.004550 0.005240 -0.009428 16.54732 9.55577 2.33379 0.001025 0.002049 -0.007312 5.46162 3.15335 4.57461 0.005181 0.000378 -0.010807 4.06921 5.55322 4.55330 0.000481 0.004324 0.005691 2.68509 3.15296 4.57501 -0.001542 0.002607 -0.000015 12.38437 5.55117 4.56900 0.003548 0.001106 -0.011157 6.84606 0.75636 4.58680 0.003625 0.003405 -0.005219 11.00236 7.95748 4.58086 0.002447 0.004426 -0.012398 4.07344 0.75920 4.58235 0.000206 -0.002305 -0.005988 13.77409 7.96231 4.57652 0.000746 0.000740 -0.004262 9.62296 5.55371 4.56433 -0.001179 -0.005535 -0.014784 8.24112 3.15134 4.56986 -0.018989 0.006104 -0.008782 6.84666 5.55649 4.55373 -0.005416 -0.012035 -0.012192 11.00666 3.14574 4.57816 -0.002245 0.009064 -0.010455 8.23118 7.97283 4.56090 0.001106 0.008423 -0.023120 1.30105 0.75568 4.58649 -0.001157 0.001597 -0.010664 5.45956 7.95289 4.58815 0.001570 0.002359 -0.015859 9.61910 0.75266 4.59023 -0.004275 0.005099 -0.007236 6.84746 3.93992 6.84061 -0.045186 -0.013061 -0.114701 5.45527 1.54364 6.88604 0.008880 0.010053 -0.014986 4.05214 3.94292 6.84433 0.017665 -0.009430 -0.026337 8.23159 1.54804 6.88810 -0.000498 0.003890 -0.023745 5.45614 6.35178 6.84379 0.003111 0.014431 -0.045194 15.15441 8.75448 6.89196 0.000664 0.001512 -0.012262 13.75497 6.36011 6.84201 0.001136 -0.001624 -0.000793 12.38509 8.75533 6.88681 -0.000101 0.010881 -0.013840 2.68015 1.54597 6.88604 0.006272 0.004796 -0.019562 12.37942 3.95022 6.87793 -0.000966 0.004805 -0.015337 10.99970 1.54870 6.89283 -0.002549 0.004943 -0.023409 9.62638 3.94726 6.86889 0.049847 -0.009235 -0.145340 9.61736 8.75876 6.88100 -0.004899 -0.009421 -0.016748 8.24605 6.37544 6.81765 0.021229 0.150754 -0.315922 6.84690 8.75831 6.88521 -0.001335 -0.010081 -0.016035 11.00295 6.35551 6.87829 -0.023918 -0.012305 -0.026156 8.23391 3.88392 9.49684 -0.801203 2.790487 -0.995236 8.14507 5.41224 8.75031 2.620967 3.116446 -3.925963 5.53473 4.86945 9.55950 1.157088 -0.448219 0.513887 4.71315 6.15764 9.54175 -0.085162 0.923705 0.387087 7.78462 4.88797 9.38070 -1.900444 -5.035095 3.771800 4.71582 5.24850 9.24654 -1.103927 -0.317727 -0.692232 8.60239 3.35814 10.88093 -0.310998 -1.591519 0.630692 6.35006 4.58991 11.45699 1.007664 -1.190923 0.289182 7.79812 4.34943 11.59445 -0.632476 1.590036 1.184490 ----------------------------------------------------------------------------------- total drift: -0.000198 -0.000271 -0.001540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.7323685163 eV energy without entropy= -453.7303380979 energy(sigma->0) = -453.73169171 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.838 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.837 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.198 7.836 49 0.369 0.215 7.217 7.801 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.789 52 0.375 0.215 7.203 7.793 53 0.365 0.216 7.210 7.790 54 0.374 0.213 7.205 7.793 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.212 7.804 61 0.376 0.216 7.201 7.793 62 0.384 0.225 7.224 7.832 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.203 7.793 65 1.015 0.613 0.308 1.936 66 1.296 0.849 0.434 2.580 67 1.193 0.686 0.376 2.255 68 1.203 0.662 0.371 2.236 69 0.148 0.646 0.000 0.794 70 0.147 0.644 0.000 0.791 71 0.154 0.627 0.000 0.782 72 0.155 0.621 0.000 0.776 73 0.526 0.682 0.107 1.315 -------------------------------------------------- tot 29.53 21.64 462.46 513.63 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): 5849.890 User time (sec): 4683.277 System time (sec): 1166.613 Elapsed time (sec): 5854.965 Maximum memory used (kb): 216556. Average memory used (kb): N/A Minor page faults: 186662 Major page faults: 0 Voluntary context switches: 3439