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 2024.10.16 13:55:29 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 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 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 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 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 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 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 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.76 41 2.76 18 2.77 42 2.77 26 2.77 31 2.77 27 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 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 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 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 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 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 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- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 64 2.77 52 2.77 49 2.78 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.544 0.397 0.333- 71 1.22 69 1.27 66 1.85 73 1.88 66 0.464 0.568 0.303- 69 1.00 65 1.85 62 2.19 67 0.245 0.510 0.331- 70 0.98 68 1.56 68 0.100 0.645 0.330- 70 0.97 67 1.56 69 0.438 0.516 0.326- 66 1.00 65 1.27 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.596 0.342 0.370- 65 1.22 72 0.348 0.457 0.398- 73 0.470 0.473 0.391- 65 1.88 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 11.086898930 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412140 0.000000000 0.000000000 0.034420550 length of vectors 11.086898930 11.086898932 29.052412140 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660872530 0.662959970 0.000623110 0.411078300 0.913016990 0.000550170 0.410997610 0.663078000 0.000579880 0.160840780 0.913043860 0.000869160 0.910862350 0.412890280 0.000672200 0.911149400 0.162716580 0.001041700 0.661068160 0.412868600 0.000694430 0.161001210 0.163031870 0.000669900 0.910942760 0.912991170 0.001066390 0.910672150 0.663136910 0.000549860 0.660849250 0.912958120 0.000802060 0.160899760 0.663050750 0.000505070 0.661054180 0.162744200 0.000881510 0.411153000 0.412816280 0.000624340 0.411086950 0.162768820 0.000804950 0.160981420 0.412857680 0.000459870 0.744460350 0.745794130 0.079712250 0.744716990 0.495485760 0.079669750 0.494475120 0.746127770 0.079562330 0.994526780 0.495761040 0.079380810 0.494571260 0.995794260 0.079925440 0.244693720 0.245912480 0.079698360 0.244521080 0.996274400 0.079600120 0.994956200 0.245567570 0.079872220 0.494513490 0.495783360 0.079499260 0.244368850 0.745785590 0.079609440 0.244454750 0.495683290 0.079305870 0.994636600 0.745597160 0.079730200 0.744871460 0.245397890 0.079874110 0.744489290 0.995714260 0.080045330 0.494600560 0.245664410 0.079795010 0.994936460 0.995106060 0.080327980 0.328317570 0.328201980 0.157168550 0.077811500 0.578326750 0.156733770 0.077797270 0.328285380 0.157308510 0.827899750 0.578124450 0.157149430 0.578150890 0.078750140 0.157778870 0.578033330 0.828671710 0.157556350 0.327854790 0.078912020 0.157597160 0.827729980 0.829169790 0.157498460 0.578560180 0.578326360 0.157042150 0.579013550 0.328211760 0.157216590 0.327966890 0.578572750 0.156777960 0.828568330 0.327820620 0.157541300 0.327383620 0.830032000 0.156950440 0.077911140 0.078544050 0.157756060 0.078431880 0.827871370 0.158020110 0.828333660 0.078346450 0.157932130 0.412478610 0.409855250 0.235184870 0.411758850 0.160715830 0.236830260 0.160634720 0.409855100 0.235265550 0.661765510 0.161218790 0.237012990 0.161354350 0.660826120 0.235886720 0.910888060 0.911689320 0.237131450 0.909291800 0.662153830 0.235442720 0.661008560 0.911853310 0.236910210 0.161268670 0.160799420 0.236815750 0.910777950 0.411295490 0.236579250 0.911305660 0.161333620 0.237052870 0.662168090 0.411129050 0.236553580 0.411317550 0.911938030 0.236661170 0.412029630 0.663076650 0.235001160 0.161550080 0.911832120 0.236840270 0.661352070 0.661648500 0.236589930 0.544343060 0.396588600 0.332705970 0.463790510 0.567886400 0.303413020 0.245039020 0.509800470 0.330627500 0.100306530 0.645302370 0.330470850 0.438245660 0.516085050 0.325784610 0.151123300 0.551894210 0.317510880 0.595722880 0.342240190 0.369642900 0.347754740 0.457340920 0.398267640 0.469821150 0.473413720 0.390568340 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898930 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412140 0.000000000 0.000000000 0.034420550 length of vectors 11.086898930 11.086898932 29.052412140 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) 0.66087253 0.66295997 0.00062311 0.41107830 0.91301699 0.00055017 0.41099761 0.66307800 0.00057988 0.16084078 0.91304386 0.00086916 0.91086235 0.41289028 0.00067220 0.91114940 0.16271658 0.00104170 0.66106816 0.41286860 0.00069443 0.16100121 0.16303187 0.00066990 0.91094276 0.91299117 0.00106639 0.91067215 0.66313691 0.00054986 0.66084925 0.91295812 0.00080206 0.16089976 0.66305075 0.00050507 0.66105418 0.16274420 0.00088151 0.41115300 0.41281628 0.00062434 0.41108695 0.16276882 0.00080495 0.16098142 0.41285768 0.00045987 0.74446035 0.74579413 0.07971225 0.74471699 0.49548576 0.07966975 0.49447512 0.74612777 0.07956233 0.99452678 0.49576104 0.07938081 0.49457126 0.99579426 0.07992544 0.24469372 0.24591248 0.07969836 0.24452108 0.99627440 0.07960012 0.99495620 0.24556757 0.07987222 0.49451349 0.49578336 0.07949926 0.24436885 0.74578559 0.07960944 0.24445475 0.49568329 0.07930587 0.99463660 0.74559716 0.07973020 0.74487146 0.24539789 0.07987411 0.74448929 0.99571426 0.08004533 0.49460056 0.24566441 0.07979501 0.99493646 0.99510606 0.08032798 0.32831757 0.32820198 0.15716855 0.07781150 0.57832675 0.15673377 0.07779727 0.32828538 0.15730851 0.82789975 0.57812445 0.15714943 0.57815089 0.07875014 0.15777887 0.57803333 0.82867171 0.15755635 0.32785479 0.07891202 0.15759716 0.82772998 0.82916979 0.15749846 0.57856018 0.57832636 0.15704215 0.57901355 0.32821176 0.15721659 0.32796689 0.57857275 0.15677796 0.82856833 0.32782062 0.15754130 0.32738362 0.83003200 0.15695044 0.07791114 0.07854405 0.15775606 0.07843188 0.82787137 0.15802011 0.82833366 0.07834645 0.15793213 0.41247861 0.40985525 0.23518487 0.41175885 0.16071583 0.23683026 0.16063472 0.40985510 0.23526555 0.66176551 0.16121879 0.23701299 0.16135435 0.66082612 0.23588672 0.91088806 0.91168932 0.23713145 0.90929180 0.66215383 0.23544272 0.66100856 0.91185331 0.23691021 0.16126867 0.16079942 0.23681575 0.91077795 0.41129549 0.23657925 0.91130566 0.16133362 0.23705287 0.66216809 0.41112905 0.23655358 0.41131755 0.91193803 0.23666117 0.41202963 0.66307665 0.23500116 0.16155008 0.91183212 0.23684027 0.66135207 0.66164850 0.23658993 0.54434306 0.39658860 0.33270597 0.46379051 0.56788640 0.30341302 0.24503902 0.50980047 0.33062750 0.10030653 0.64530237 0.33047085 0.43824566 0.51608505 0.32578461 0.15112330 0.55189421 0.31751088 0.59572288 0.34224019 0.36964290 0.34775474 0.45734092 0.39826764 0.46982115 0.47341372 0.39056834 position of ions in cartesian coordinates (Angst): 11.00211180 6.36543424 0.01810285 9.61884679 8.76636580 0.01598377 8.23242811 6.36656751 0.01684691 6.84463764 8.76662379 0.02525119 12.38747507 3.96438102 0.01952903 11.00383239 1.56232915 0.03026390 9.61791195 3.96417286 0.02017487 2.68876302 1.56535642 0.01946221 15.16065040 8.76611789 0.03098120 13.77259580 6.36713313 0.01597476 12.38770572 8.76580056 0.02330178 5.45946747 6.36630586 0.01467350 8.23120507 1.56259435 0.02560999 6.84683780 3.96367051 0.01813858 5.45998014 1.56283074 0.02338574 4.07344027 3.96406801 0.01336033 12.38802846 7.16076943 2.31583314 11.00330209 4.75742453 2.31459841 9.61831700 7.16397289 2.31147760 13.77444399 4.76006764 2.30620401 11.00339638 9.56115476 2.32202682 4.07609786 2.36113761 2.31542960 8.23377694 9.56576485 2.31257549 12.39227016 2.35782594 2.32048065 8.23097091 4.76028194 2.30964527 6.84351721 7.16068744 2.31284626 5.45804020 4.75932112 2.30402682 15.16061537 7.15887822 2.31635463 9.61866531 2.35619676 2.32053556 13.77376884 9.56038664 2.32550992 6.84541457 2.35875576 2.31823752 16.54707978 9.55454699 2.33372158 5.45939469 3.15124323 4.56612549 4.06861314 5.55282530 4.55349408 2.68236377 3.15204400 4.57019167 12.38364432 5.55088291 4.56557001 6.84644788 0.75612233 4.58385676 11.00229656 7.95652153 4.57739202 4.07233769 0.75767663 4.57857764 13.77341916 7.96130386 4.57571017 9.62036099 5.55282156 4.56245327 8.23888990 3.15133714 4.56752117 6.84342436 5.55518728 4.55477791 11.00351026 3.14758159 4.57695478 8.23090926 7.96958240 4.55978887 1.29919788 0.75414355 4.58319407 5.45882914 7.94883704 4.59086536 9.61796113 0.75224629 4.58830933 6.84512038 3.93524007 6.83268777 5.45604878 1.54311888 6.88049032 4.05295179 3.93523863 6.83503172 8.23063548 1.54794807 6.88579907 5.45217534 6.34494600 6.85307821 15.15282721 8.75361813 6.88924062 13.75184234 6.35769405 6.84017894 12.38334752 8.75519268 6.88281306 2.67935285 1.54392147 6.88006877 12.37769870 3.94906859 6.87319787 10.99789846 1.54905061 6.88695768 9.62046365 3.94747051 6.87245210 9.61551817 8.75600613 6.87557785 8.24386253 6.36655454 6.82735055 6.84578436 8.75498923 6.88078114 11.00015835 6.35284211 6.87350815 8.23354521 3.80785985 9.66591096 8.29004787 5.45258190 8.81488011 5.54277581 4.89486773 9.60552639 4.68928921 6.19589415 9.60097533 7.71967655 4.95520936 9.46482876 4.73488622 5.29903231 9.22445694 8.50191044 3.28603162 10.73901788 6.39076777 4.39117546 11.57063562 7.83320447 4.54549903 11.34695238 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227254E+04 (-0.2538483E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14399.447221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007277 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65959007 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -404215.01658290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93448261 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00134931 eigenvalues EBANDS = 2475.66871592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.25421849 eV energy without entropy = 4227.25286918 energy(sigma->0) = 4227.25376872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4330205E+04 (-0.3926066E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14399.447221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007277 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65959007 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -404215.01658290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93448261 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00102458 eigenvalues EBANDS = -1854.53602067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.95084282 eV energy without entropy = -102.95186741 energy(sigma->0) = -102.95118435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3226510E+03 (-0.3020929E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14399.447221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007277 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65959007 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -404215.01658290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93448261 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00138366 eigenvalues EBANDS = -2177.18734655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.60180963 eV energy without entropy = -425.60319329 energy(sigma->0) = -425.60227085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8579062E+01 (-0.8434085E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14399.447221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007277 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65959007 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -404215.01658290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93448261 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01112751 eigenvalues EBANDS = -2185.77615256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.18087178 eV energy without entropy = -434.19199929 energy(sigma->0) = -434.18458095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.3000112E+00 (-0.2991843E+00) number of electron 674.0000010 magnetization 69.8673567 augmentation part 188.3275286 magnetization 53.6959652 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14399.447221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98701E+01 rms(broyden)= 0.98698E+01 rms(prec ) = 0.99453E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65959007 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -404215.01658290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93448261 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01120096 eigenvalues EBANDS = -2186.07623724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.48088301 eV energy without entropy = -434.49208397 energy(sigma->0) = -434.48461666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.4856559E+02 (-0.1114839E+02) number of electron 674.0000010 magnetization 67.1845252 augmentation part 199.2620524 magnetization 49.9476891 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.757376 electrons x Angstroem Tr[quadrupol] -14386.721051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016782 eV added-field ion interaction 4.242224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72141E+01 rms(broyden)= 0.72136E+01 rms(prec ) = 0.77332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9040 0.9040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87775476 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403390.34598444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.98887054 PAW double counting = 51989.04529061 -50280.86930060 entropy T*S EENTRO = 0.01656868 eigenvalues EBANDS = -2881.78322959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.91529027 eV energy without entropy = -385.93185895 energy(sigma->0) = -385.92081316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.4010156E+03 (-0.4227346E+02) number of electron 674.0000009 magnetization 65.7152513 augmentation part 181.6395723 magnetization 47.2278142 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -6.220379 electrons x Angstroem Tr[quadrupol] -14393.394129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.131989 eV added-field ion interaction -294.672546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15800E+02 rms(broyden)= 0.15799E+02 rms(prec ) = 0.20705E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5862 1.0467 0.1256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1057.84777814 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -404142.15238308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43646036 PAW double counting = 55811.49406666 -54136.49393253 entropy T*S EENTRO = -0.01690330 eigenvalues EBANDS = -2189.20066740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -786.93084136 eV energy without entropy = -786.91393807 energy(sigma->0) = -786.92520693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9955 total energy-change (2. order) : 0.2941990E+03 (-0.9829300E+01) number of electron 674.0000010 magnetization 62.8696581 augmentation part 195.6842911 magnetization 51.2759872 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.753880 electrons x Angstroem Tr[quadrupol] -14400.099610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.089993 eV added-field ion interaction 72.619132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90452E+01 rms(broyden)= 0.90448E+01 rms(prec ) = 0.10092E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6166 1.3693 0.3188 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.18145173 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403919.51273828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.18657127 PAW double counting = 57763.10847832 -56111.68305600 entropy T*S EENTRO = -0.01090028 eigenvalues EBANDS = -2462.15637543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -492.73182890 eV energy without entropy = -492.72092862 energy(sigma->0) = -492.72819547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.4963839E+02 (-0.6605044E+01) number of electron 674.0000010 magnetization 60.8161344 augmentation part 199.2759954 magnetization 49.3772633 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.986118 electrons x Angstroem Tr[quadrupol] -14379.625549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028449 eV added-field ion interaction -32.003411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68129E+01 rms(broyden)= 0.68127E+01 rms(prec ) = 0.93629E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6814 1.6281 0.6210 0.3589 0.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.62045296 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403314.34454276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79133723 PAW double counting = 60431.72581458 -58809.47474742 entropy T*S EENTRO = -0.00577302 eigenvalues EBANDS = -2888.56071614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.09343479 eV energy without entropy = -443.08766177 energy(sigma->0) = -443.09151045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.6859942E+02 (-0.3256512E+01) number of electron 674.0000010 magnetization 58.7528377 augmentation part 199.5064121 magnetization 42.6970233 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.674183 electrons x Angstroem Tr[quadrupol] -14412.875820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.082000 eV added-field ion interaction -44.343536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23758E+01 rms(broyden)= 0.23753E+01 rms(prec ) = 0.29597E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6980 1.7581 0.6482 0.6482 0.3167 0.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.22677688 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -404055.45037667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.23809602 PAW double counting = 60557.06776757 -58929.31024021 entropy T*S EENTRO = -0.01996404 eigenvalues EBANDS = -2073.40081593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.49401659 eV energy without entropy = -374.47405256 energy(sigma->0) = -374.48736192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) : 0.2714109E+00 (-0.1923422E+01) number of electron 674.0000010 magnetization 57.2463777 augmentation part 201.0374137 magnetization 40.8225058 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.745662 electrons x Angstroem Tr[quadrupol] -14409.097999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016266 eV added-field ion interaction -17.525318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31274E+01 rms(broyden)= 0.31270E+01 rms(prec ) = 0.34800E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6772 2.0383 0.6554 0.4869 0.4869 0.1192 0.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.11072804 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403899.63108977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.45658990 PAW double counting = 61060.42737056 -59436.18083719 entropy T*S EENTRO = -0.00995446 eigenvalues EBANDS = -2252.55015258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.22260572 eV energy without entropy = -374.21265127 energy(sigma->0) = -374.21928757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10064 total energy-change (2. order) : 0.7339943E+00 (-0.4742990E+00) number of electron 674.0000010 magnetization 55.5425636 augmentation part 201.2092450 magnetization 37.8407731 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.138893 electrons x Angstroem Tr[quadrupol] -14408.885050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000564 eV added-field ion interaction -3.678809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25975E+01 rms(broyden)= 0.25975E+01 rms(prec ) = 0.33524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6687 2.1836 0.7350 0.5176 0.5176 0.1190 0.3043 0.3043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.97293942 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403904.77925903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29769342 PAW double counting = 61602.84380756 -59983.29370061 entropy T*S EENTRO = -0.00215039 eigenvalues EBANDS = -2255.68268160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.48861147 eV energy without entropy = -373.48646108 energy(sigma->0) = -373.48789467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) :-0.7887198E+00 (-0.3184277E+00) number of electron 674.0000010 magnetization 54.0507369 augmentation part 200.7945964 magnetization 38.3277303 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.071366 electrons x Angstroem Tr[quadrupol] -14405.504386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction -2.529056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14720E+01 rms(broyden)= 0.14719E+01 rms(prec ) = 0.15683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 2.1482 0.5958 0.5958 0.6758 0.6758 0.1190 0.2795 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12310785 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403868.79694996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.72926517 PAW double counting = 62106.44927106 -60491.50077166 entropy T*S EENTRO = -0.00974051 eigenvalues EBANDS = -2285.42625303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.27733131 eV energy without entropy = -374.26759080 energy(sigma->0) = -374.27408447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) :-0.4820592E+01 (-0.1442068E+00) number of electron 674.0000010 magnetization 52.7798650 augmentation part 200.6535189 magnetization 37.1847984 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.079662 electrons x Angstroem Tr[quadrupol] -14402.737290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction -1.634613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15746E+01 rms(broyden)= 0.15746E+01 rms(prec ) = 0.18506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6513 2.0706 0.8948 0.8948 0.5057 0.5057 0.1190 0.2736 0.2986 0.2986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01751422 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403826.01012202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.89327654 PAW double counting = 62029.98241642 -60413.23532280 entropy T*S EENTRO = -0.00708312 eigenvalues EBANDS = -2332.89334194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.09792293 eV energy without entropy = -379.09083981 energy(sigma->0) = -379.09556189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) :-0.2191483E+01 (-0.8154771E-01) number of electron 674.0000010 magnetization 50.3798917 augmentation part 200.5617997 magnetization 34.7174291 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.073238 electrons x Angstroem Tr[quadrupol] -14401.835798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -1.721318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14275E+01 rms(broyden)= 0.14275E+01 rms(prec ) = 0.17580E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6732 2.0114 1.1254 1.1254 0.4708 0.4708 0.5476 0.1190 0.3234 0.3234 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93083766 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403816.99453419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.79947219 PAW double counting = 61883.14330105 -60263.79194624 entropy T*S EENTRO = -0.01064710 eigenvalues EBANDS = -2345.52062860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.28940545 eV energy without entropy = -381.27875835 energy(sigma->0) = -381.28585642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.5667565E+01 (-0.1654671E+00) number of electron 674.0000010 magnetization 47.5739923 augmentation part 200.3276983 magnetization 32.3521779 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.044512 electrons x Angstroem Tr[quadrupol] -14400.910702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 2.241453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14074E+01 rms(broyden)= 0.14073E+01 rms(prec ) = 0.17179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 1.9415 1.6190 1.0682 0.7226 0.5083 0.5083 0.1190 0.3559 0.2772 0.2772 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89370744 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403816.57795360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25485376 PAW double counting = 61851.76164242 -60230.59860673 entropy T*S EENTRO = -0.01281825 eigenvalues EBANDS = -2353.83253528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.95697046 eV energy without entropy = -386.94415222 energy(sigma->0) = -386.95269771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.3582743E+01 (-0.1408356E+00) number of electron 674.0000010 magnetization 45.3601030 augmentation part 200.1635059 magnetization 30.3520727 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.214225 electrons x Angstroem Tr[quadrupol] -14400.623169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001343 eV added-field ion interaction 13.344150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92507E+00 rms(broyden)= 0.92505E+00 rms(prec ) = 0.11069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7219 2.0820 2.0820 1.0264 0.7127 0.5301 0.5301 0.4920 0.1190 0.3009 0.3009 0.2906 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.99511966 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403817.00890061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.37185484 PAW double counting = 61872.10461665 -60250.13259986 entropy T*S EENTRO = -0.01077818 eigenvalues EBANDS = -2366.01376573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.53971346 eV energy without entropy = -390.52893528 energy(sigma->0) = -390.53612073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.3285976E+01 (-0.7755851E-01) number of electron 674.0000010 magnetization 43.6398078 augmentation part 200.1943069 magnetization 29.5668996 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.338567 electrons x Angstroem Tr[quadrupol] -14400.076689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003353 eV added-field ion interaction 21.089418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72243E+00 rms(broyden)= 0.72241E+00 rms(prec ) = 0.79187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6974 2.1186 2.1186 0.9559 0.7912 0.5436 0.5436 0.1190 0.3948 0.3948 0.3264 0.3264 0.2363 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.73837767 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403796.92672029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.75671278 PAW double counting = 61827.58756940 -60205.24326955 entropy T*S EENTRO = -0.00866645 eigenvalues EBANDS = -2394.88443294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.82568961 eV energy without entropy = -393.81702316 energy(sigma->0) = -393.82280079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) :-0.2066101E+01 (-0.2749996E-01) number of electron 674.0000010 magnetization 41.0250049 augmentation part 200.2863791 magnetization 27.5820864 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.421661 electrons x Angstroem Tr[quadrupol] -14399.317555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005202 eV added-field ion interaction 26.265395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62545E+00 rms(broyden)= 0.62544E+00 rms(prec ) = 0.66875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 2.2972 1.9374 0.9260 0.9260 0.6743 0.6743 0.5126 0.5126 0.1190 0.3517 0.2933 0.2933 0.2708 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.91250618 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403773.55745470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.07084232 PAW double counting = 61803.47632466 -60181.24060196 entropy T*S EENTRO = -0.01378295 eigenvalues EBANDS = -2423.69436404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.89179073 eV energy without entropy = -395.87800778 energy(sigma->0) = -395.88719642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.2510371E+01 (-0.5128553E-01) number of electron 674.0000010 magnetization 37.6545874 augmentation part 200.3680887 magnetization 25.2939341 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.491047 electrons x Angstroem Tr[quadrupol] -14398.554735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007054 eV added-field ion interaction 32.052599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64459E+00 rms(broyden)= 0.64458E+00 rms(prec ) = 0.68885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7381 2.5310 1.7994 1.2298 1.2298 0.6998 0.6998 0.5166 0.5166 0.1190 0.3996 0.3013 0.3013 0.2875 0.2445 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.69785744 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403750.22005123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.24772089 PAW double counting = 61773.18310603 -60150.96736467 entropy T*S EENTRO = -0.01331412 eigenvalues EBANDS = -2453.48485537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.40216126 eV energy without entropy = -398.38884714 energy(sigma->0) = -398.39772322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) :-0.2704981E+01 (-0.6714725E-01) number of electron 674.0000010 magnetization 32.3502982 augmentation part 200.3940384 magnetization 21.1656486 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.570711 electrons x Angstroem Tr[quadrupol] -14397.626259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009529 eV added-field ion interaction 33.846953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55541E+00 rms(broyden)= 0.55541E+00 rms(prec ) = 0.58020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 3.1004 1.9721 1.5241 1.5241 0.7311 0.7311 0.5251 0.5251 0.5931 0.1190 0.3461 0.3029 0.3029 0.2610 0.1955 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.48973659 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403729.48794920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.27643234 PAW double counting = 61721.32750680 -60098.83403300 entropy T*S EENTRO = -0.01278477 eigenvalues EBANDS = -2477.02079035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.10714181 eV energy without entropy = -401.09435704 energy(sigma->0) = -401.10288022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13032 total energy-change (2. order) :-0.4621634E+01 (-0.1504256E+00) number of electron 674.0000010 magnetization 27.1384603 augmentation part 200.2826655 magnetization 17.7344612 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.611370 electrons x Angstroem Tr[quadrupol] -14397.062826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010935 eV added-field ion interaction 30.785980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46525E+00 rms(broyden)= 0.46524E+00 rms(prec ) = 0.47455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8737 4.1276 2.1752 1.6032 1.6032 0.7802 0.7802 0.5254 0.5254 0.5791 0.4580 0.1190 0.3026 0.3026 0.3184 0.2623 0.1968 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.42735800 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403717.18758507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.77617412 PAW double counting = 61590.21445910 -59966.63367938 entropy T*S EENTRO = -0.01439536 eigenvalues EBANDS = -2488.46584668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.72877548 eV energy without entropy = -405.71438012 energy(sigma->0) = -405.72397703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12791 total energy-change (2. order) :-0.3791699E+01 (-0.1325956E+00) number of electron 674.0000010 magnetization 23.9973589 augmentation part 200.1212218 magnetization 16.6429104 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.547050 electrons x Angstroem Tr[quadrupol] -14397.139137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008755 eV added-field ion interaction 21.018328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44908E+00 rms(broyden)= 0.44907E+00 rms(prec ) = 0.46437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8873 4.5659 2.3868 1.6497 1.6497 0.8139 0.8139 0.5247 0.5247 0.5410 0.5410 0.1190 0.3039 0.3039 0.3090 0.2848 0.2497 0.1968 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.66188601 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403718.80168790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78462707 PAW double counting = 61451.12305981 -59826.60321343 entropy T*S EENTRO = -0.02437781 eigenvalues EBANDS = -2478.81550848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52047496 eV energy without entropy = -409.49609714 energy(sigma->0) = -409.51234902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11679 total energy-change (2. order) :-0.1594255E+01 (-0.4586549E-01) number of electron 674.0000010 magnetization 23.6153519 augmentation part 200.0446535 magnetization 17.8230411 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.431934 electrons x Angstroem Tr[quadrupol] -14397.940717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005458 eV added-field ion interaction 16.595427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47586E+00 rms(broyden)= 0.47585E+00 rms(prec ) = 0.48914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8440 4.5369 2.3081 1.6299 1.6299 0.8078 0.8078 0.5248 0.5248 0.5553 0.5553 0.1190 0.3039 0.3039 0.3178 0.2855 0.2549 0.1968 0.1930 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.24228122 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403727.73653837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46748653 PAW double counting = 61368.33488814 -59743.49625136 entropy T*S EENTRO = -0.03116117 eigenvalues EBANDS = -2466.05017427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11472949 eV energy without entropy = -411.08356832 energy(sigma->0) = -411.10434243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.1861951E+00 (-0.2457292E-02) number of electron 674.0000010 magnetization 24.7588517 augmentation part 200.0384697 magnetization 19.1640322 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.411814 electrons x Angstroem Tr[quadrupol] -14398.028231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004961 eV added-field ion interaction 14.593681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47229E+00 rms(broyden)= 0.47229E+00 rms(prec ) = 0.48490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 4.5888 2.2215 1.5981 1.5981 0.8936 0.8093 0.8093 0.5247 0.5247 0.5814 0.5814 0.1190 0.3048 0.3048 0.3183 0.3183 0.2588 0.1980 0.1957 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.24103170 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403729.46209932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30057673 PAW double counting = 61359.24648218 -59734.38791346 entropy T*S EENTRO = -0.03149226 eigenvalues EBANDS = -2462.36224998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30092463 eV energy without entropy = -411.26943237 energy(sigma->0) = -411.29042721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10425 total energy-change (2. order) : 0.3905895E+00 (-0.2954838E-02) number of electron 674.0000010 magnetization 28.0704634 augmentation part 200.0665484 magnetization 21.7837343 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.459839 electrons x Angstroem Tr[quadrupol] -14397.484460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006186 eV added-field ion interaction 16.295576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45855E+00 rms(broyden)= 0.45855E+00 rms(prec ) = 0.46969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9096 4.9358 2.3276 2.1916 1.5484 1.5484 0.8410 0.8410 0.5243 0.5243 0.6228 0.6228 0.1190 0.3932 0.3465 0.3010 0.3010 0.2741 0.2602 0.1976 0.1925 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.94170251 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403721.63000493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66122599 PAW double counting = 61384.73476406 -59759.95768946 entropy T*S EENTRO = -0.03025915 eigenvalues EBANDS = -2471.78481391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91033511 eV energy without entropy = -410.88007596 energy(sigma->0) = -410.90024872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13101 total energy-change (2. order) : 0.8126338E+00 (-0.1784103E-01) number of electron 674.0000010 magnetization 32.5846733 augmentation part 200.1475107 magnetization 24.3224881 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.587954 electrons x Angstroem Tr[quadrupol] -14395.833644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010113 eV added-field ion interaction 20.835661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43717E+00 rms(broyden)= 0.43716E+00 rms(prec ) = 0.45029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 5.8681 4.5411 2.2377 1.5069 1.5069 0.9452 0.9452 0.5244 0.5244 0.6490 0.6490 0.5555 0.1190 0.3579 0.3294 0.3040 0.3040 0.2606 0.2501 0.1967 0.1930 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.47786025 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403694.78321716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.57445567 PAW double counting = 61439.36500118 -59814.72720950 entropy T*S EENTRO = -0.01291234 eigenvalues EBANDS = -2503.14641921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09770135 eV energy without entropy = -410.08478901 energy(sigma->0) = -410.09339723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13990 total energy-change (2. order) : 0.8283265E-01 (-0.2245010E-01) number of electron 674.0000010 magnetization 33.5221704 augmentation part 200.1875449 magnetization 23.6716374 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.717195 electrons x Angstroem Tr[quadrupol] -14394.128736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015048 eV added-field ion interaction 25.415660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59126E+00 rms(broyden)= 0.59125E+00 rms(prec ) = 0.62251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 5.8842 4.4636 2.2367 1.5066 1.5066 0.9442 0.9442 0.5244 0.5244 0.6496 0.6496 0.5572 0.1190 0.3570 0.3296 0.3040 0.3040 0.2607 0.2500 0.1967 0.1930 0.1693 0.0148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.05292402 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403664.53830248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.21842711 PAW double counting = 61465.49697808 -59840.76792422 entropy T*S EENTRO = -0.01364522 eigenvalues EBANDS = -2538.61806576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01486870 eV energy without entropy = -410.00122347 energy(sigma->0) = -410.01032029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) : 0.1285581E+00 (-0.9502022E-03) number of electron 674.0000010 magnetization 22.4224110 augmentation part 200.1926768 magnetization 12.3467631 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.745535 electrons x Angstroem Tr[quadrupol] -14393.802450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016261 eV added-field ion interaction 26.419968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61922E+00 rms(broyden)= 0.61922E+00 rms(prec ) = 0.64992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 7.9991 2.2706 1.6335 1.6335 1.5653 1.5653 0.9210 0.9210 0.5246 0.5246 0.6879 0.6327 0.6327 0.1190 0.4149 0.3343 0.3343 0.3026 0.3026 0.2623 0.2454 0.1967 0.1925 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.05601997 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403659.47798832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.39725523 PAW double counting = 61475.14279214 -59850.40481339 entropy T*S EENTRO = -0.01231701 eigenvalues EBANDS = -2544.74199901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88631060 eV energy without entropy = -409.87399359 energy(sigma->0) = -409.88220493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16576 total energy-change (2. order) :-0.1477855E+01 (-0.1136033E+00) number of electron 674.0000010 magnetization 15.3063294 augmentation part 200.1077635 magnetization 9.1608602 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.395013 electrons x Angstroem Tr[quadrupol] -14399.039262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004565 eV added-field ion interaction 28.141203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60143E+00 rms(broyden)= 0.60140E+00 rms(prec ) = 0.66689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 11.4248 2.3262 1.9383 1.9383 1.7285 1.7285 0.9920 0.9920 0.6878 0.6878 0.5246 0.5246 0.5765 0.5765 0.1190 0.3451 0.3451 0.3019 0.3019 0.2937 0.2611 0.2444 0.1967 0.1925 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.78895059 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403725.49393181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.69405128 PAW double counting = 61325.90672304 -59701.09616102 entropy T*S EENTRO = -0.02428246 eigenvalues EBANDS = -2480.29425500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.36416560 eV energy without entropy = -411.33988313 energy(sigma->0) = -411.35607144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15923 total energy-change (2. order) :-0.4820534E+00 (-0.4945500E-01) number of electron 674.0000010 magnetization 10.4095229 augmentation part 199.9866580 magnetization 7.4361589 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.019392 electrons x Angstroem Tr[quadrupol] -14402.258067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.687216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60421E+00 rms(broyden)= 0.60418E+00 rms(prec ) = 0.62049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2397 13.7478 2.2853 1.9846 1.9846 1.7680 1.7680 1.0265 1.0265 0.6902 0.6902 0.5245 0.5245 0.5700 0.5700 0.1190 0.3579 0.3579 0.3028 0.3028 0.3183 0.2623 0.2571 0.2358 0.1967 0.1925 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96508524 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403779.33080829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01529472 PAW double counting = 61256.60600880 -59632.24829585 entropy T*S EENTRO = -0.01252952 eigenvalues EBANDS = -2396.99571390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.84621902 eV energy without entropy = -411.83368950 energy(sigma->0) = -411.84204252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14704 total energy-change (2. order) :-0.1553144E+01 (-0.1742368E-01) number of electron 674.0000010 magnetization 4.8293274 augmentation part 199.9626743 magnetization 3.3217569 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.221388 electrons x Angstroem Tr[quadrupol] -14404.502473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001434 eV added-field ion interaction -5.203298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49152E+00 rms(broyden)= 0.49151E+00 rms(prec ) = 0.50036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 16.3278 2.2090 1.9157 1.9157 1.7825 1.7825 1.0772 1.0772 0.6992 0.6992 0.5244 0.5244 0.5329 0.5329 0.5202 0.4285 0.1190 0.3292 0.3037 0.3037 0.2861 0.2614 0.2425 0.1967 0.1925 0.1700 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.44758117 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403808.78407437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38900571 PAW double counting = 61228.17299059 -59604.22217616 entropy T*S EENTRO = 0.00818513 eigenvalues EBANDS = -2362.56561437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39936252 eV energy without entropy = -413.40754766 energy(sigma->0) = -413.40209090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14132 total energy-change (2. order) :-0.5557331E+00 (-0.1386005E-01) number of electron 674.0000010 magnetization 3.9639023 augmentation part 199.9873958 magnetization 3.1046116 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.359301 electrons x Angstroem Tr[quadrupol] -14406.477209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003777 eV added-field ion interaction -20.236928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32802E+00 rms(broyden)= 0.32802E+00 rms(prec ) = 0.35045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2797 16.8136 2.1726 1.8720 1.8720 1.8125 1.8125 1.0678 1.0678 0.6871 0.6871 0.5244 0.5244 0.6155 0.6155 0.3864 0.3864 0.1190 0.3271 0.3271 0.3096 0.2969 0.2969 0.2606 0.2459 0.1967 0.1926 0.1704 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.41160758 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403835.14436419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77957339 PAW double counting = 61206.51736806 -59583.07171218 entropy T*S EENTRO = 0.00983388 eigenvalues EBANDS = -2320.61214198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95509566 eV energy without entropy = -413.96492954 energy(sigma->0) = -413.95837362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10547 total energy-change (2. order) :-0.1129741E+00 (-0.8088655E-03) number of electron 674.0000010 magnetization 4.2539078 augmentation part 199.9984938 magnetization 3.5733721 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.356936 electrons x Angstroem Tr[quadrupol] -14406.387638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003727 eV added-field ion interaction -25.428585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30894E+00 rms(broyden)= 0.30894E+00 rms(prec ) = 0.33382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 17.4239 2.0091 2.0091 2.0709 1.8647 1.8647 0.9529 0.9529 0.9273 0.9273 0.5246 0.5246 0.6223 0.6223 0.6340 0.6340 0.4593 0.1190 0.3739 0.3327 0.3029 0.3029 0.2876 0.2611 0.2432 0.1967 0.1925 0.1695 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.21999999 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403836.27311031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63873188 PAW double counting = 61209.87830422 -59586.61143007 entropy T*S EENTRO = 0.00561492 eigenvalues EBANDS = -2314.08092020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06806978 eV energy without entropy = -414.07368470 energy(sigma->0) = -414.06994142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) :-0.3372590E+00 (-0.1427349E-02) number of electron 674.0000010 magnetization 4.5614314 augmentation part 200.0223752 magnetization 3.8614937 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.357897 electrons x Angstroem Tr[quadrupol] -14405.859257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003747 eV added-field ion interaction -27.632708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26305E+00 rms(broyden)= 0.26305E+00 rms(prec ) = 0.27506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 19.2646 2.2714 2.2714 1.9772 1.9772 1.7526 1.1766 1.1766 1.0044 1.0044 0.5245 0.5245 0.6696 0.6696 0.5822 0.5405 0.5405 0.1190 0.3717 0.3029 0.3029 0.3287 0.3095 0.2820 0.2611 0.2433 0.1967 0.1925 0.1694 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.01585733 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403823.63954511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22025422 PAW double counting = 61241.01910224 -59618.14093124 entropy T*S EENTRO = 0.00512448 eigenvalues EBANDS = -2324.03993049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40532881 eV energy without entropy = -414.41045329 energy(sigma->0) = -414.40703697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12034 total energy-change (2. order) :-0.5783186E+00 (-0.2721609E-02) number of electron 674.0000010 magnetization 4.0403816 augmentation part 200.0649431 magnetization 3.3299426 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.353852 electrons x Angstroem Tr[quadrupol] -14405.374166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003663 eV added-field ion interaction -28.376103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23486E+00 rms(broyden)= 0.23485E+00 rms(prec ) = 0.25258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 20.3901 2.1668 2.1668 2.1593 2.1593 1.5019 1.1811 1.1811 1.0930 1.0930 0.5245 0.5245 0.6723 0.6723 0.5715 0.5221 0.5221 0.4901 0.1190 0.3517 0.3517 0.3024 0.3024 0.2941 0.2608 0.2678 0.2430 0.1967 0.1925 0.1694 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.27254610 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403803.08841812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48823753 PAW double counting = 61291.88063152 -59669.66746127 entropy T*S EENTRO = 0.00516056 eigenvalues EBANDS = -2343.02908348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98364739 eV energy without entropy = -414.98880795 energy(sigma->0) = -414.98536758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.8474973E-01 (-0.9076639E-03) number of electron 674.0000010 magnetization 3.4299029 augmentation part 200.0804285 magnetization 2.8164541 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.355389 electrons x Angstroem Tr[quadrupol] -14405.573568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003695 eV added-field ion interaction -28.499430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20598E+00 rms(broyden)= 0.20598E+00 rms(prec ) = 0.22164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 21.2738 2.3476 2.3476 1.9540 1.9540 1.3947 1.2536 1.2536 1.1603 1.1603 0.6923 0.6923 0.5245 0.5245 0.5776 0.5776 0.5756 0.5756 0.1190 0.3552 0.3552 0.3027 0.3027 0.3099 0.2823 0.2613 0.2431 0.1967 0.1925 0.2093 0.1694 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.14918789 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403800.43796496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31000523 PAW double counting = 61302.30698180 -59680.33704129 entropy T*S EENTRO = 0.00456265 eigenvalues EBANDS = -2345.21886823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06839713 eV energy without entropy = -415.07295978 energy(sigma->0) = -415.06991801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10666 total energy-change (2. order) :-0.1213463E+00 (-0.8643857E-03) number of electron 674.0000010 magnetization 2.9535331 augmentation part 200.0946427 magnetization 2.4511274 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.367892 electrons x Angstroem Tr[quadrupol] -14405.756226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003960 eV added-field ion interaction -28.404360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16167E+00 rms(broyden)= 0.16166E+00 rms(prec ) = 0.17280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 21.8903 2.5088 2.5088 1.7166 1.7166 1.4540 1.4540 1.5239 1.0850 1.0850 0.7241 0.7241 0.5245 0.5245 0.6511 0.6511 0.5894 0.5894 0.1190 0.3864 0.3864 0.3317 0.3029 0.3029 0.2907 0.2723 0.2607 0.2432 0.1967 0.1925 0.1694 0.1643 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.24399277 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403797.24281123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08936917 PAW double counting = 61310.70084805 -59688.95065121 entropy T*S EENTRO = 0.00299232 eigenvalues EBANDS = -2348.18822309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18974345 eV energy without entropy = -415.19273576 energy(sigma->0) = -415.19074088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10940 total energy-change (2. order) :-0.1873227E+00 (-0.8605050E-03) number of electron 674.0000010 magnetization 2.7694998 augmentation part 200.1113016 magnetization 2.3532460 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.369602 electrons x Angstroem Tr[quadrupol] -14405.632267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003996 eV added-field ion interaction -27.433658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11714E+00 rms(broyden)= 0.11714E+00 rms(prec ) = 0.12188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 22.1720 2.4655 2.4655 1.9021 1.7408 1.7408 1.5206 1.5206 0.9832 0.9832 0.7980 0.7980 0.6825 0.6825 0.5245 0.5245 0.5713 0.5713 0.4364 0.1190 0.3843 0.3285 0.3285 0.3028 0.3028 0.2936 0.2617 0.2617 0.2431 0.1967 0.1925 0.1643 0.1694 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.21465823 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403786.37491156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79645614 PAW double counting = 61319.42226742 -59697.84245192 entropy T*S EENTRO = 0.00110984 eigenvalues EBANDS = -2359.74893407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37706614 eV energy without entropy = -415.37817598 energy(sigma->0) = -415.37743609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.1707655E+00 (-0.4188366E-03) number of electron 674.0000010 magnetization 2.4230433 augmentation part 200.1223175 magnetization 2.0476568 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.351795 electrons x Angstroem Tr[quadrupol] -14405.268053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003621 eV added-field ion interaction -25.062300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10451E+00 rms(broyden)= 0.10451E+00 rms(prec ) = 0.10895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 22.4372 2.5977 2.5977 2.2436 1.6830 1.6830 1.5681 1.5681 0.8978 0.8978 0.9533 0.9533 0.6990 0.6990 0.5245 0.5245 0.5136 0.5136 0.5215 0.5215 0.1190 0.3672 0.3417 0.3028 0.3028 0.3172 0.2870 0.2612 0.2432 0.2537 0.1967 0.1925 0.1643 0.1694 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.58639160 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403771.68521037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56775207 PAW double counting = 61321.33008197 -59699.72873907 entropy T*S EENTRO = 0.00097753 eigenvalues EBANDS = -2376.77382514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54783163 eV energy without entropy = -415.54880916 energy(sigma->0) = -415.54815747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.9985955E-01 (-0.4964676E-03) number of electron 674.0000010 magnetization 1.6326453 augmentation part 200.1326547 magnetization 1.3216765 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.315548 electrons x Angstroem Tr[quadrupol] -14404.809650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002913 eV added-field ion interaction -21.538520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91567E-01 rms(broyden)= 0.91566E-01 rms(prec ) = 0.95283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 22.8847 3.1613 3.1613 2.4007 1.6782 1.6782 1.5599 1.5599 1.0140 1.0140 0.9101 0.9101 0.7494 0.7494 0.5245 0.5245 0.6225 0.5709 0.5709 0.5282 0.1190 0.3730 0.3730 0.3313 0.3028 0.3028 0.2956 0.2794 0.2613 0.2429 0.2464 0.1967 0.1925 0.1643 0.1694 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.11087959 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403754.80735204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41723935 PAW double counting = 61322.18988503 -59700.51430905 entropy T*S EENTRO = 0.00037717 eigenvalues EBANDS = -2397.19915101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64769118 eV energy without entropy = -415.64806835 energy(sigma->0) = -415.64781690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12980 total energy-change (2. order) :-0.7669673E-01 (-0.1654959E-02) number of electron 674.0000010 magnetization 1.3122174 augmentation part 200.1554316 magnetization 1.1221524 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.228137 electrons x Angstroem Tr[quadrupol] -14403.805637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001523 eV added-field ion interaction -13.530028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57785E-01 rms(broyden)= 0.57779E-01 rms(prec ) = 0.63401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 23.1261 3.4133 3.4133 2.3943 1.7101 1.7101 1.5785 1.5785 1.0499 1.0499 1.1291 0.7921 0.7921 0.7397 0.5245 0.5245 0.6152 0.6152 0.5761 0.5761 0.4638 0.1190 0.3897 0.3469 0.3389 0.3028 0.3028 0.2926 0.2756 0.2610 0.2442 0.2427 0.1967 0.1925 0.1643 0.1694 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.12076160 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403720.25056726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22535580 PAW double counting = 61334.90074968 -59713.20164339 entropy T*S EENTRO = -0.00130071 eigenvalues EBANDS = -2439.67248341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72438791 eV energy without entropy = -415.72308720 energy(sigma->0) = -415.72395434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11676 total energy-change (2. order) :-0.5995989E-01 (-0.5260582E-03) number of electron 674.0000010 magnetization 0.9748673 augmentation part 200.1700390 magnetization 0.8174404 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.177125 electrons x Angstroem Tr[quadrupol] -14403.084865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000918 eV added-field ion interaction -8.390792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54796E-01 rms(broyden)= 0.54793E-01 rms(prec ) = 0.59507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 23.3704 3.6033 3.6033 2.4005 1.7211 1.7211 1.5420 1.5420 1.4190 1.0656 1.0656 0.8603 0.8603 0.5245 0.5245 0.7148 0.6725 0.6725 0.5832 0.5832 0.4868 0.1190 0.3927 0.3585 0.3339 0.3028 0.3028 0.2940 0.2779 0.2610 0.2429 0.2456 0.1967 0.1925 0.2140 0.1643 0.1694 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.26060293 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403698.90589315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10871287 PAW double counting = 61345.39015091 -59723.71483876 entropy T*S EENTRO = -0.00160834 eigenvalues EBANDS = -2466.07621404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78434780 eV energy without entropy = -415.78273946 energy(sigma->0) = -415.78381168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12005 total energy-change (2. order) :-0.6092413E-01 (-0.7380792E-03) number of electron 674.0000010 magnetization 0.7058728 augmentation part 200.1891768 magnetization 0.5750797 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.111065 electrons x Angstroem Tr[quadrupol] -14402.041918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction -3.273125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46832E-01 rms(broyden)= 0.46829E-01 rms(prec ) = 0.50053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 23.6047 4.4421 3.0242 2.3877 2.3877 1.7254 1.7254 1.3412 1.3412 1.0760 1.0760 0.9027 0.9027 0.7194 0.7194 0.5245 0.5245 0.7039 0.5816 0.5816 0.4708 0.4708 0.1190 0.3732 0.3442 0.3442 0.3027 0.3027 0.2943 0.2763 0.2611 0.2429 0.2450 0.1967 0.1925 0.1643 0.1694 0.1694 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37882633 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403671.56247555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99049855 PAW double counting = 61356.41920117 -59734.75549385 entropy T*S EENTRO = -0.00161806 eigenvalues EBANDS = -2498.46895029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84527193 eV energy without entropy = -415.84365387 energy(sigma->0) = -415.84473257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11995 total energy-change (2. order) :-0.4931966E-01 (-0.7031760E-03) number of electron 674.0000010 magnetization 0.4638628 augmentation part 200.2057199 magnetization 0.3557897 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.056090 electrons x Angstroem Tr[quadrupol] -14400.881280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -1.318276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35056E-01 rms(broyden)= 0.35053E-01 rms(prec ) = 0.37606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 23.8618 5.2377 3.2697 2.5644 2.5644 1.7290 1.7290 1.3304 1.3304 1.0725 1.0725 0.9799 0.9085 0.7728 0.7728 0.5245 0.5245 0.6508 0.6508 0.5741 0.5741 0.5312 0.1190 0.3834 0.3832 0.3028 0.3028 0.3271 0.3271 0.2925 0.2755 0.2610 0.2428 0.2446 0.1967 0.1925 0.1643 0.1695 0.1695 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33394469 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403645.83365337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89888230 PAW double counting = 61365.35340385 -59743.70201241 entropy T*S EENTRO = -0.00147163 eigenvalues EBANDS = -2526.09842480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89459159 eV energy without entropy = -415.89311995 energy(sigma->0) = -415.89410104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11307 total energy-change (2. order) :-0.5329258E-01 (-0.3636866E-03) number of electron 674.0000010 magnetization 0.2332813 augmentation part 200.2068600 magnetization 0.1638065 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.033243 electrons x Angstroem Tr[quadrupol] -14400.077008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -2.269109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27938E-01 rms(broyden)= 0.27937E-01 rms(prec ) = 0.29564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 24.1452 6.7910 2.9537 2.6699 2.6699 1.7243 1.7243 1.3737 1.3737 1.0459 1.0459 1.0829 1.0829 0.7670 0.7670 0.5245 0.5245 0.6465 0.6465 0.5867 0.5867 0.5639 0.5088 0.1190 0.3920 0.3451 0.3451 0.3028 0.3028 0.2968 0.2968 0.2737 0.2611 0.2429 0.2443 0.1967 0.1925 0.1643 0.1695 0.1695 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.38317129 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403633.10349068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83517856 PAW double counting = 61367.57523819 -59745.92857955 entropy T*S EENTRO = -0.00134615 eigenvalues EBANDS = -2537.86279559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94788416 eV energy without entropy = -415.94653801 energy(sigma->0) = -415.94743545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11026 total energy-change (2. order) :-0.3573200E-01 (-0.1980073E-03) number of electron 674.0000010 magnetization -0.0016148 augmentation part 200.2039036 magnetization -0.0244598 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.017222 electrons x Angstroem Tr[quadrupol] -14399.888261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.764457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26167E-01 rms(broyden)= 0.26166E-01 rms(prec ) = 0.31559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 24.3651 7.6098 2.9364 2.7055 2.7055 1.7203 1.7203 1.4036 1.4036 1.2689 1.0436 1.0436 1.0729 0.7522 0.7522 0.5245 0.5245 0.6749 0.6749 0.6436 0.5578 0.5578 0.5569 0.1190 0.4042 0.3635 0.3028 0.3028 0.3423 0.3259 0.2934 0.2808 0.2612 0.2676 0.2429 0.2444 0.1967 0.1925 0.1643 0.1695 0.1695 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88784689 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403628.20827861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79442916 PAW double counting = 61367.97656603 -59746.34813234 entropy T*S EENTRO = -0.00136744 eigenvalues EBANDS = -2544.23941964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98361616 eV energy without entropy = -415.98224872 energy(sigma->0) = -415.98316035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11212 total energy-change (2. order) :-0.3288783E-01 (-0.1610816E-03) number of electron 674.0000010 magnetization -0.1353746 augmentation part 200.2007757 magnetization -0.1109101 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.018982 electrons x Angstroem Tr[quadrupol] -14399.696378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.672680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21129E-01 rms(broyden)= 0.21129E-01 rms(prec ) = 0.24720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 24.6562 8.3586 2.8707 2.8707 2.7989 1.7181 1.7181 1.3986 1.3986 1.4283 1.0567 1.0567 1.1471 0.7859 0.7859 0.7702 0.7702 0.5245 0.5245 0.6187 0.6187 0.5805 0.5805 0.5244 0.1190 0.3850 0.3615 0.3028 0.3028 0.3345 0.3203 0.2932 0.2757 0.2611 0.2527 0.2439 0.2428 0.1967 0.1925 0.1643 0.1695 0.1695 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97962240 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403624.59007600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75705166 PAW double counting = 61366.82782742 -59745.21430253 entropy T*S EENTRO = -0.00140227 eigenvalues EBANDS = -2547.92996445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01650399 eV energy without entropy = -416.01510172 energy(sigma->0) = -416.01603656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11551 total energy-change (2. order) :-0.5201856E-01 (-0.1589860E-03) number of electron 674.0000010 magnetization -0.1835317 augmentation part 200.1971392 magnetization -0.1344748 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.029832 electrons x Angstroem Tr[quadrupol] -14399.404911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -2.125290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18352E-01 rms(broyden)= 0.18351E-01 rms(prec ) = 0.19963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 24.8945 9.1831 3.1996 3.1996 2.1526 2.1526 1.7195 1.7195 1.3140 1.3140 1.3589 1.0560 1.0560 0.8621 0.8621 0.7566 0.7566 0.5245 0.5245 0.5943 0.5943 0.5660 0.5660 0.5519 0.1190 0.3933 0.3933 0.3496 0.3414 0.3028 0.3028 0.3093 0.2939 0.2750 0.2611 0.2483 0.2429 0.2439 0.1967 0.1925 0.1643 0.1695 0.1695 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.52699709 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403622.21060883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70694340 PAW double counting = 61364.28911558 -59742.67375257 entropy T*S EENTRO = -0.00139884 eigenvalues EBANDS = -2548.86055814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06852254 eV energy without entropy = -416.06712370 energy(sigma->0) = -416.06805626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.5418022E-01 (-0.1095192E-03) number of electron 674.0000010 magnetization -0.2176919 augmentation part 200.1928001 magnetization -0.1605817 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.040113 electrons x Angstroem Tr[quadrupol] -14399.258575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -3.456153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15280E-01 rms(broyden)= 0.15280E-01 rms(prec ) = 0.17869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 25.1922 8.4037 3.0149 2.1574 2.0850 2.0850 1.7334 1.7334 1.0874 1.0874 1.0986 0.9673 0.9673 0.7919 0.7919 0.5835 0.5835 0.6143 0.6143 0.5426 0.0928 0.4036 0.3732 0.3596 0.3162 0.3162 0.1965 0.1919 0.1642 0.1670 0.1698 0.1694 0.3201 0.3056 0.2905 0.2753 0.2603 0.2425 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.19611308 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403621.76622526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65875252 PAW double counting = 61361.98577899 -59740.36408175 entropy T*S EENTRO = -0.00139397 eigenvalues EBANDS = -2547.98638615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12270277 eV energy without entropy = -416.12130879 energy(sigma->0) = -416.12223811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11578 total energy-change (2. order) :-0.3484954E-01 (-0.8550307E-04) number of electron 674.0000010 magnetization -0.0933947 augmentation part 200.1855032 magnetization -0.0288918 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.060752 electrons x Angstroem Tr[quadrupol] -14399.528480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -3.603025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12163E-01 rms(broyden)= 0.12162E-01 rms(prec ) = 0.12814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 24.9461 9.5839 2.9969 2.3593 2.3593 2.1217 1.6750 1.6750 1.1728 1.1728 1.2998 0.8975 0.8975 0.8833 0.6899 0.6899 0.6098 0.6098 0.6346 0.5797 0.5180 0.0911 0.4032 0.3684 0.3281 0.3281 0.3167 0.3167 0.1965 0.1919 0.1642 0.1670 0.1694 0.1698 0.3019 0.2864 0.2751 0.2604 0.2425 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04917962 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403628.56787797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64452568 PAW double counting = 61355.06437122 -59733.42235937 entropy T*S EENTRO = -0.00130461 eigenvalues EBANDS = -2541.07882664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15755231 eV energy without entropy = -416.15624770 energy(sigma->0) = -416.15711744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11401 total energy-change (2. order) :-0.3374817E-01 (-0.5776243E-04) number of electron 674.0000010 magnetization -0.0455810 augmentation part 200.1821575 magnetization -0.0111722 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.067174 electrons x Angstroem Tr[quadrupol] -14399.485982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction -3.382616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69712E-02 rms(broyden)= 0.69704E-02 rms(prec ) = 0.83102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5494 24.8934 10.2698 2.9835 2.4859 2.4859 2.0426 1.6683 1.6683 1.2504 1.2504 1.2878 1.0743 0.8898 0.8898 0.7410 0.7410 0.5983 0.5983 0.6574 0.5745 0.5745 0.0913 0.4041 0.4041 0.1642 0.1670 0.1694 0.1698 0.1919 0.1964 0.3534 0.3107 0.3107 0.3347 0.3183 0.2972 0.2972 0.2746 0.2604 0.2426 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26956467 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403628.80066732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61917450 PAW double counting = 61355.38972975 -59733.73632603 entropy T*S EENTRO = -0.00149407 eigenvalues EBANDS = -2541.08602174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19130047 eV energy without entropy = -416.18980640 energy(sigma->0) = -416.19080245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10072 total energy-change (2. order) :-0.9288387E-02 (-0.1636786E-04) number of electron 674.0000010 magnetization -0.0521579 augmentation part 200.1804029 magnetization -0.0320330 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.075380 electrons x Angstroem Tr[quadrupol] -14399.526794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction -3.570891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68186E-02 rms(broyden)= 0.68182E-02 rms(prec ) = 0.94100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5515 24.9780 10.7128 3.1000 2.5427 2.5427 1.6586 1.6586 1.9751 1.3142 1.3142 1.2920 1.2920 0.8973 0.8973 0.8204 0.7108 0.7108 0.6029 0.6029 0.5870 0.5870 0.0904 0.5118 0.4025 0.1642 0.1670 0.1694 0.1699 0.1920 0.1965 0.3685 0.3592 0.3175 0.3175 0.3182 0.3182 0.2915 0.2969 0.2746 0.2606 0.2426 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.08125503 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403630.19133010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61418681 PAW double counting = 61354.91374871 -59733.25545705 entropy T*S EENTRO = -0.00153994 eigenvalues EBANDS = -2539.51619210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20058886 eV energy without entropy = -416.19904892 energy(sigma->0) = -416.20007555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9045 total energy-change (2. order) :-0.3512853E-02 (-0.8182893E-05) number of electron 674.0000010 magnetization -0.0480346 augmentation part 200.1803993 magnetization -0.0308014 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.081508 electrons x Angstroem Tr[quadrupol] -14399.576489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -3.861226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52490E-02 rms(broyden)= 0.52487E-02 rms(prec ) = 0.69260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5616 24.9884 11.2842 3.3923 2.5996 2.3194 2.3194 1.6534 1.6534 1.5634 1.5634 1.2056 1.2056 0.9280 0.9280 0.9358 0.7239 0.7239 0.5997 0.5997 0.5998 0.5998 0.5612 0.0922 0.4199 0.4072 0.1642 0.1700 0.1694 0.1670 0.1920 0.1964 0.3660 0.3142 0.3142 0.3272 0.3272 0.3037 0.2887 0.2604 0.2774 0.2731 0.2426 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79089217 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403631.36252167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61104330 PAW double counting = 61354.09201904 -59732.43305704 entropy T*S EENTRO = -0.00155677 eigenvalues EBANDS = -2538.05566052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20410171 eV energy without entropy = -416.20254494 energy(sigma->0) = -416.20358279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8905 total energy-change (2. order) :-0.2261876E-02 (-0.7362458E-05) number of electron 674.0000010 magnetization -0.0104295 augmentation part 200.1811814 magnetization 0.0022789 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.085699 electrons x Angstroem Tr[quadrupol] -14399.585279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -4.571115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34458E-02 rms(broyden)= 0.34455E-02 rms(prec ) = 0.38375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 20.2028 9.0615 3.1470 2.1655 2.1655 1.8449 1.8449 1.2015 1.2015 1.1821 1.1821 1.0242 1.0242 0.7334 0.7334 0.5741 0.5741 0.6749 0.6179 0.5442 0.0755 0.3893 0.3785 0.3672 0.1921 0.1641 0.1695 0.1673 0.1680 0.3337 0.3179 0.2993 0.2935 0.2207 0.2747 0.2629 0.2398 0.2520 0.2479 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.08098277 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403632.21132000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60924645 PAW double counting = 61353.61834914 -59731.96075946 entropy T*S EENTRO = -0.00157062 eigenvalues EBANDS = -2536.49603164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20636359 eV energy without entropy = -416.20479297 energy(sigma->0) = -416.20584005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7558 total energy-change (2. order) :-0.9604347E-03 (-0.2821093E-05) number of electron 674.0000010 magnetization 0.0111315 augmentation part 200.1824191 magnetization 0.0156350 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.084825 electrons x Angstroem Tr[quadrupol] -14399.548252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -5.030687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20948E-02 rms(broyden)= 0.20945E-02 rms(prec ) = 0.26167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 20.2806 9.4725 3.5295 2.1755 2.1755 1.7804 1.7804 1.6932 1.2020 1.2020 1.0008 1.0008 1.0251 0.9290 0.7055 0.7055 0.5682 0.5682 0.6304 0.5846 0.0718 0.4273 0.3863 0.3697 0.3485 0.3249 0.3175 0.1924 0.1641 0.1672 0.1694 0.1683 0.2994 0.2934 0.2208 0.2749 0.2408 0.2523 0.2523 0.2433 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.62141499 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403632.16956109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61026626 PAW double counting = 61354.17939626 -59732.52409193 entropy T*S EENTRO = -0.00154761 eigenvalues EBANDS = -2536.07794068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20732402 eV energy without entropy = -416.20577641 energy(sigma->0) = -416.20680815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7034 total energy-change (2. order) :-0.5091989E-03 (-0.1681641E-05) number of electron 674.0000010 magnetization 0.0109892 augmentation part 200.1819632 magnetization 0.0096482 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.087477 electrons x Angstroem Tr[quadrupol] -14399.636360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -3.882985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22563E-02 rms(broyden)= 0.22561E-02 rms(prec ) = 0.30719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 20.2214 9.5844 3.8300 2.2155 2.2155 1.7716 1.7716 1.7789 1.2152 1.2152 0.9944 0.9944 1.0506 1.0506 0.7153 0.7153 0.6523 0.5711 0.5711 0.5965 0.0722 0.4480 0.4041 0.3760 0.3710 0.1925 0.1641 0.1672 0.1694 0.1684 0.3463 0.2206 0.3161 0.3146 0.2964 0.2935 0.2741 0.2584 0.2401 0.2436 0.2478 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.76910368 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403632.91784388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61222572 PAW double counting = 61354.45847988 -59732.80512712 entropy T*S EENTRO = -0.00156789 eigenvalues EBANDS = -2536.47784338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20783322 eV energy without entropy = -416.20626533 energy(sigma->0) = -416.20731059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6600 total energy-change (2. order) :-0.1934180E-03 (-0.8346990E-06) number of electron 674.0000010 magnetization 0.0036830 augmentation part 200.1817385 magnetization 0.0017819 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.089044 electrons x Angstroem Tr[quadrupol] -14399.687141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction -3.421172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15853E-02 rms(broyden)= 0.15850E-02 rms(prec ) = 0.21635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 20.2392 9.6105 4.1177 2.2561 2.2561 1.7618 1.7618 1.9744 1.2431 1.2431 1.3072 1.0034 1.0034 0.8896 0.7333 0.7333 0.6768 0.6768 0.6160 0.5717 0.5717 0.0727 0.4488 0.3870 0.3767 0.3603 0.1920 0.1641 0.1672 0.1682 0.1694 0.3329 0.3174 0.2184 0.2997 0.2944 0.2827 0.2750 0.2383 0.2440 0.2440 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23090846 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403633.52695508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61361208 PAW double counting = 61354.48553599 -59732.83299405 entropy T*S EENTRO = -0.00157062 eigenvalues EBANDS = -2536.33130321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20802664 eV energy without entropy = -416.20645602 energy(sigma->0) = -416.20750310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6686 total energy-change (2. order) :-0.1604871E-03 (-0.8320848E-06) number of electron 674.0000010 magnetization 0.0013684 augmentation part 200.1817879 magnetization 0.0005642 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.090613 electrons x Angstroem Tr[quadrupol] -14399.700252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction -3.751830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92192E-03 rms(broyden)= 0.92142E-03 rms(prec ) = 0.12093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 20.3009 9.8314 4.3185 2.3024 2.3024 2.1053 1.7571 1.7571 1.4768 1.2583 1.2583 0.9946 0.9946 0.9126 0.9126 0.7145 0.7145 0.6779 0.5788 0.5788 0.6070 0.5164 0.0768 0.4338 0.3803 0.3726 0.3549 0.1918 0.1642 0.1673 0.1694 0.1682 0.3294 0.3154 0.2183 0.3001 0.2939 0.2758 0.2716 0.2336 0.2473 0.2473 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.90024226 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403634.10159507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61446756 PAW double counting = 61354.31372934 -59732.66110855 entropy T*S EENTRO = -0.00156813 eigenvalues EBANDS = -2535.42709431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20818713 eV energy without entropy = -416.20661899 energy(sigma->0) = -416.20766442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5382 total energy-change (2. order) :-0.1522037E-03 (-0.5083482E-06) number of electron 674.0000010 magnetization 0.0022262 augmentation part 200.1818332 magnetization 0.0017891 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.091580 electrons x Angstroem Tr[quadrupol] -14399.700189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction -4.065104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64981E-03 rms(broyden)= 0.64915E-03 rms(prec ) = 0.85167E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 16.1280 8.6037 4.2744 2.0686 2.0686 2.2252 2.2252 2.0258 1.6551 1.0112 1.0112 0.9914 0.9914 0.8421 0.6193 0.6193 0.5702 0.5702 0.5853 0.4916 0.0897 0.3805 0.3710 0.3752 0.3421 0.1646 0.1670 0.1680 0.1692 0.2022 0.3216 0.3020 0.2962 0.2753 0.2669 0.2669 0.2330 0.2473 0.2433 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58696349 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403634.41246552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61473221 PAW double counting = 61354.18100853 -59732.52783815 entropy T*S EENTRO = -0.00156586 eigenvalues EBANDS = -2534.80391381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20833933 eV energy without entropy = -416.20677347 energy(sigma->0) = -416.20781738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5002 total energy-change (2. order) :-0.1509318E-03 (-0.3907866E-06) number of electron 674.0000010 magnetization 0.0039381 augmentation part 200.1818248 magnetization 0.0033266 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.092437 electrons x Angstroem Tr[quadrupol] -14399.696757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction -4.378941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47513E-03 rms(broyden)= 0.47423E-03 rms(prec ) = 0.62667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 16.1308 8.9101 4.2867 2.0725 2.0725 2.2800 2.2800 1.8998 1.8998 1.0093 1.0093 0.9954 0.9954 0.8411 0.6950 0.5777 0.5777 0.5917 0.5917 0.5551 0.0941 0.4379 0.3819 0.3712 0.3591 0.1647 0.1670 0.1679 0.1691 0.2004 0.3362 0.3090 0.2973 0.2973 0.2295 0.2761 0.2683 0.2596 0.2471 0.2433 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27312183 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403634.67645348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61491412 PAW double counting = 61354.10527835 -59732.45161657 entropy T*S EENTRO = -0.00156919 eigenvalues EBANDS = -2534.22690510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20849026 eV energy without entropy = -416.20692107 energy(sigma->0) = -416.20796720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3848 total energy-change (2. order) :-0.6166182E-04 (-0.1372296E-06) number of electron 674.0000010 magnetization 0.0025689 augmentation part 200.1818076 magnetization 0.0015221 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.092957 electrons x Angstroem Tr[quadrupol] -14399.689929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000253 eV added-field ion interaction -4.680914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38315E-03 rms(broyden)= 0.38204E-03 rms(prec ) = 0.49085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 16.1368 9.0256 4.2714 2.0734 2.0734 2.3541 2.3541 1.9226 1.9226 1.0027 1.0027 1.1604 0.8961 0.8961 0.8514 0.6067 0.6067 0.5679 0.5679 0.5622 0.4668 0.0961 0.3786 0.3786 0.3667 0.3628 0.1998 0.1648 0.1691 0.1670 0.1676 0.3304 0.2292 0.3026 0.2963 0.2471 0.2433 0.2440 0.2586 0.2655 0.2788 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.97114607 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403634.84653127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61508626 PAW double counting = 61354.09363294 -59732.43989520 entropy T*S EENTRO = -0.00156899 eigenvalues EBANDS = -2533.75516151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20855192 eV energy without entropy = -416.20698293 energy(sigma->0) = -416.20802893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.4658558E-04 (-0.8102267E-07) number of electron 674.0000010 magnetization 0.0020931 augmentation part 200.1818415 magnetization 0.0013927 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.093494 electrons x Angstroem Tr[quadrupol] -14399.684177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction -4.986914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22774E-03 rms(broyden)= 0.22587E-03 rms(prec ) = 0.28432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 16.2259 9.5700 4.2285 2.0693 2.0693 2.4212 2.4212 1.9647 1.9647 1.3389 1.0068 1.0068 1.0033 1.0033 0.8429 0.6106 0.6106 0.6215 0.5591 0.5591 0.5796 0.0955 0.4262 0.3822 0.3696 0.3596 0.1648 0.1692 0.1670 0.1675 0.1988 0.3336 0.2257 0.3066 0.2973 0.2934 0.2571 0.2562 0.2424 0.2441 0.2467 0.2767 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.66514273 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403635.02461869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61519578 PAW double counting = 61354.05306510 -59732.39942511 entropy T*S EENTRO = -0.00156719 eigenvalues EBANDS = -2533.27113090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20859851 eV energy without entropy = -416.20703132 energy(sigma->0) = -416.20807611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4522 total energy-change (2. order) :-0.5421355E-04 (-0.1346427E-06) number of electron 674.0000010 magnetization 0.0007296 augmentation part 200.1818766 magnetization 0.0001928 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.092624 electrons x Angstroem Tr[quadrupol] -14399.860373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction -1.624239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10326E-02 rms(broyden)= 0.10322E-02 rms(prec ) = 0.15173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 16.1410 9.6902 4.1535 2.0952 2.0952 2.3599 2.3599 2.0875 2.0875 1.3664 1.0212 1.0212 1.0354 1.0354 0.8551 0.0105 0.7064 0.6332 0.6014 0.6014 0.5469 0.5469 0.5669 0.4259 0.3741 0.3741 0.1644 0.1668 0.1694 0.1690 0.2035 0.3504 0.3390 0.3070 0.2306 0.2959 0.2959 0.2746 0.2746 0.2627 0.2560 0.2428 0.2440 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.02782283 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403635.20766566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61539337 PAW double counting = 61354.01625789 -59732.36247954 entropy T*S EENTRO = -0.00156488 eigenvalues EBANDS = -2536.45115650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20865272 eV energy without entropy = -416.20708784 energy(sigma->0) = -416.20813110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.1330028E-04 (-0.1489651E-07) number of electron 674.0000010 magnetization 0.0001362 augmentation part 200.1818980 magnetization -0.0001181 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.092235 electrons x Angstroem Tr[quadrupol] -14399.944766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction 0.033763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10431E-02 rms(broyden)= 0.10427E-02 rms(prec ) = 0.15520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 11.8994 9.0729 4.3423 2.3574 2.3574 1.8066 1.8066 1.1427 1.1427 1.2927 1.0972 0.9372 0.9372 0.9249 0.8030 0.7047 0.6212 0.6212 0.0163 0.5558 0.5558 0.4529 0.4197 0.3763 0.1852 0.1693 0.1668 0.1643 0.3520 0.3312 0.3079 0.2959 0.2908 0.2768 0.2724 0.2351 0.2554 0.2439 0.2439 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68582703 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403635.20804421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61531785 PAW double counting = 61354.00085355 -59732.34708233 entropy T*S EENTRO = -0.00156507 eigenvalues EBANDS = -2538.10871262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20866602 eV energy without entropy = -416.20710095 energy(sigma->0) = -416.20814433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2159 total energy-change (2. order) :-0.1665743E-05 (-0.5898278E-09) number of electron 674.0000010 magnetization 0.0001362 augmentation part 200.1818980 magnetization -0.0001181 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.092188 electrons x Angstroem Tr[quadrupol] -14399.986213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction 0.858911 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51097540 Ewald energy TEWEN = 353725.20410646 -Hartree energ DENC = -403635.18786998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61525669 PAW double counting = 61353.99172836 -59732.33791865 entropy T*S EENTRO = -0.00156544 eigenvalues EBANDS = -2538.95401386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20866769 eV energy without entropy = -416.20710225 energy(sigma->0) = -416.20814588 -------------------------------------------------------------------------------------------------------- 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 -73.8684 2 -73.8609 3 -73.8615 4 -73.8716 5 -73.8692 6 -73.8720 7 -73.8653 8 -73.8731 9 -73.8786 10 -73.8592 11 -73.8703 12 -73.8578 13 -73.8746 14 -73.8678 15 -73.8728 16 -73.8628 17 -74.3817 18 -74.3948 19 -74.3793 20 -74.3826 21 -74.3808 22 -74.3942 23 -74.3782 24 -74.3991 25 -74.3841 26 -74.3827 27 -74.3855 28 -74.3819 29 -74.3935 30 -74.3898 31 -74.3901 32 -74.3928 33 -74.4085 34 -74.3825 35 -74.4076 36 -74.3880 37 -74.3809 38 -74.3724 39 -74.3842 40 -74.3848 41 -74.3837 42 -74.3827 43 -74.3851 44 -74.3824 45 -74.3688 46 -74.3835 47 -74.4091 48 -74.3755 49 -73.8842 50 -73.8549 51 -73.8978 52 -73.8665 53 -73.9293 54 -73.8389 55 -73.8779 56 -73.8697 57 -73.8690 58 -73.8660 59 -73.8673 60 -73.8638 61 -73.8787 62 -73.9042 63 -73.8521 64 -73.8753 65 -38.8400 66 -40.0488 67 -39.7509 68 -40.1716 69 -76.8375 70 -76.3943 71 -76.2611 72 -76.2785 73 -95.0636 E-fermi : -0.2168 XC(G=0): -5.1455 alpha+bet : -5.3825 Fermi energy: -0.2167976644 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4276 1.00000 2 -21.0218 1.00000 3 -20.9092 1.00000 4 -20.0580 1.00000 5 -11.4423 1.00000 6 -9.8928 1.00000 7 -9.8055 1.00000 8 -8.7342 1.00000 9 -8.4537 1.00000 10 -7.9829 1.00000 11 -7.9790 1.00000 12 -7.9777 1.00000 13 -7.9768 1.00000 14 -7.9744 1.00000 15 -7.9699 1.00000 16 -7.3493 1.00000 17 -7.2948 1.00000 18 -7.0504 1.00000 19 -7.0481 1.00000 20 -7.0452 1.00000 21 -6.9108 1.00000 22 -6.9082 1.00000 23 -6.9049 1.00000 24 -6.9035 1.00000 25 -6.9008 1.00000 26 -6.8880 1.00000 27 -6.8853 1.00000 28 -6.8834 1.00000 29 -6.8810 1.00000 30 -6.7964 1.00000 31 -6.6173 1.00000 32 -6.4744 1.00000 33 -6.4441 1.00000 34 -6.4422 1.00000 35 -6.4350 1.00000 36 -6.1677 1.00000 37 -6.1450 1.00000 38 -6.1427 1.00000 39 -6.1397 1.00000 40 -6.1367 1.00000 41 -6.1350 1.00000 42 -6.1343 1.00000 43 -6.1314 1.00000 44 -6.1308 1.00000 45 -6.1291 1.00000 46 -6.1272 1.00000 47 -6.1243 1.00000 48 -6.1228 1.00000 49 -6.1203 1.00000 50 -6.1181 1.00000 51 -6.0398 1.00000 52 -6.0338 1.00000 53 -6.0310 1.00000 54 -5.9800 1.00000 55 -5.9761 1.00000 56 -5.9735 1.00000 57 -5.9713 1.00000 58 -5.9697 1.00000 59 -5.9670 1.00000 60 -5.8235 1.00000 61 -5.7833 1.00000 62 -5.7780 1.00000 63 -5.7749 1.00000 64 -5.7724 1.00000 65 -5.7677 1.00000 66 -5.6589 1.00000 67 -5.6559 1.00000 68 -5.6518 1.00000 69 -5.6501 1.00000 70 -5.6476 1.00000 71 -5.6458 1.00000 72 -5.4030 1.00000 73 -5.3094 1.00000 74 -5.3061 1.00000 75 -5.3020 1.00000 76 -5.3009 1.00000 77 -5.2992 1.00000 78 -5.2835 1.00000 79 -5.2329 1.00000 80 -5.2086 1.00000 81 -5.2047 1.00000 82 -5.1662 1.00000 83 -5.1529 1.00000 84 -5.1411 1.00000 85 -5.1380 1.00000 86 -5.1366 1.00000 87 -5.1242 1.00000 88 -5.1033 1.00000 89 -5.1012 1.00000 90 -5.0977 1.00000 91 -5.0971 1.00000 92 -5.0956 1.00000 93 -5.0809 1.00000 94 -5.0727 1.00000 95 -4.7035 1.00000 96 -4.7013 1.00000 97 -4.6922 1.00000 98 -4.6855 1.00000 99 -4.6847 1.00000 100 -4.6798 1.00000 101 -4.6416 1.00000 102 -4.6377 1.00000 103 -4.6354 1.00000 104 -4.6315 1.00000 105 -4.6293 1.00000 106 -4.6284 1.00000 107 -4.6258 1.00000 108 -4.6256 1.00000 109 -4.6248 1.00000 110 -4.6230 1.00000 111 -4.6170 1.00000 112 -4.5987 1.00000 113 -4.5069 1.00000 114 -4.4992 1.00000 115 -4.4958 1.00000 116 -4.4943 1.00000 117 -4.4917 1.00000 118 -4.4910 1.00000 119 -4.2508 1.00000 120 -4.2297 1.00000 121 -4.2097 1.00000 122 -4.2094 1.00000 123 -4.2046 1.00000 124 -4.1961 1.00000 125 -4.1930 1.00000 126 -4.1899 1.00000 127 -4.1861 1.00000 128 -4.1223 1.00000 129 -4.1198 1.00000 130 -4.1140 1.00000 131 -4.0776 1.00000 132 -4.0618 1.00000 133 -4.0552 1.00000 134 -4.0489 1.00000 135 -4.0467 1.00000 136 -4.0381 1.00000 137 -4.0376 1.00000 138 -3.9977 1.00000 139 -3.9060 1.00000 140 -3.9009 1.00000 141 -3.9006 1.00000 142 -3.8963 1.00000 143 -3.8914 1.00000 144 -3.8870 1.00000 145 -3.8827 1.00000 146 -3.8823 1.00000 147 -3.8539 1.00000 148 -3.7718 1.00000 149 -3.7697 1.00000 150 -3.6788 1.00000 151 -3.6726 1.00000 152 -3.6682 1.00000 153 -3.6654 1.00000 154 -3.6616 1.00000 155 -3.6568 1.00000 156 -3.5842 1.00000 157 -3.5797 1.00000 158 -3.5694 1.00000 159 -3.5570 1.00000 160 -3.4191 1.00000 161 -3.4157 1.00000 162 -3.4115 1.00000 163 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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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-.341E-04 0.852E-04 -.789E-02 ----------------------------------------------------------------------------------------------- -.682E+02 -.530E+02 -.406E+01 -.142E-12 -.142E-12 -.139E-10 0.682E+02 0.530E+02 0.190E+01 -.113E-02 0.515E-03 0.217E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00211 6.36543 0.01810 0.002010 -0.000686 -0.008916 9.61885 8.76637 0.01598 0.002047 -0.001773 -0.004832 8.23243 6.36657 0.01685 0.001624 -0.000751 -0.009142 6.84464 8.76662 0.02525 0.000940 -0.001564 -0.006594 12.38748 3.96438 0.01953 0.002197 -0.000342 -0.007718 11.00383 1.56233 0.03026 0.001250 -0.000347 -0.004607 9.61791 3.96417 0.02017 0.001443 -0.000281 -0.009418 2.68876 1.56536 0.01946 0.001059 0.000923 -0.008569 15.16065 8.76612 0.03098 0.001980 -0.001107 -0.004820 13.77260 6.36713 0.01597 0.002895 -0.000636 -0.005135 12.38771 8.76580 0.02330 0.002251 -0.000958 -0.005147 5.45947 6.36631 0.01467 0.001963 0.000470 -0.007953 8.23121 1.56259 0.02561 0.001822 -0.000795 -0.006744 6.84684 3.96367 0.01814 0.001484 -0.000321 -0.012933 5.45998 1.56283 0.02339 0.001177 -0.000634 -0.009774 4.07344 3.96407 0.01336 0.000504 -0.000966 -0.012040 12.38803 7.16077 2.31583 0.001946 -0.000713 -0.007140 11.00330 4.75742 2.31460 0.001173 -0.000868 -0.012841 9.61832 7.16397 2.31148 -0.000325 -0.003553 -0.004340 13.77444 4.76007 2.30620 -0.000569 -0.000459 -0.008227 11.00340 9.56115 2.32203 0.001817 0.000775 -0.007481 4.07610 2.36114 2.31543 -0.002054 0.000036 -0.011688 8.23378 9.56576 2.31258 -0.001619 -0.001047 -0.010485 12.39227 2.35783 2.32048 -0.006914 0.003514 -0.004480 8.23097 4.76028 2.30965 -0.001770 -0.000252 -0.008947 6.84352 7.16069 2.31285 0.001071 -0.000648 -0.003665 5.45804 4.75932 2.30403 -0.002523 -0.000591 -0.016202 15.16062 7.15888 2.31635 0.000517 0.000136 -0.003600 9.61867 2.35620 2.32054 -0.000650 0.002502 -0.008166 13.77377 9.56039 2.32551 0.001703 -0.000345 -0.006146 6.84541 2.35876 2.31824 0.001926 0.000702 -0.011378 16.54708 9.55455 2.33372 -0.001265 -0.000454 -0.005950 5.45939 3.15124 4.56613 -0.001833 -0.002305 -0.015689 4.06861 5.55283 4.55349 -0.000953 -0.000637 -0.002645 2.68236 3.15204 4.57019 -0.007673 -0.001720 -0.014424 12.38364 5.55088 4.56557 -0.001537 0.001712 -0.008331 6.84645 0.75612 4.58386 -0.001412 0.000154 -0.009658 11.00230 7.95652 4.57739 -0.001554 -0.001817 -0.009320 4.07234 0.75768 4.57858 -0.002721 -0.003835 -0.011432 13.77342 7.96130 4.57571 -0.000949 -0.000652 -0.005535 9.62036 5.55282 4.56245 -0.012236 0.005246 0.005586 8.23889 3.15134 4.56752 -0.000317 0.001313 -0.014272 6.84342 5.55519 4.55478 0.002844 0.007463 0.001142 11.00351 3.14758 4.57695 -0.004637 0.003593 -0.005250 8.23091 7.96958 4.55979 0.000516 -0.017489 0.015000 1.29920 0.75414 4.58319 -0.000675 -0.002579 -0.010355 5.45883 7.94884 4.59087 -0.000155 -0.000592 -0.004588 9.61796 0.75225 4.58831 0.001190 -0.001387 -0.007682 6.84512 3.93524 6.83269 -0.020270 0.000848 -0.047599 5.45605 1.54312 6.88049 -0.001023 -0.003245 -0.011818 4.05295 3.93524 6.83503 -0.005460 -0.009074 -0.021209 8.23064 1.54795 6.88580 -0.000129 -0.003917 -0.027217 5.45218 6.34495 6.85308 0.003800 0.001669 -0.011814 15.15283 8.75362 6.88924 -0.001156 -0.002891 -0.006294 13.75184 6.35769 6.84018 0.000020 -0.003502 -0.003968 12.38335 8.75519 6.88281 -0.001170 -0.002207 -0.007980 2.67935 1.54392 6.88007 -0.001730 -0.001113 -0.013370 12.37770 3.94907 6.87320 0.000659 -0.000021 -0.007709 10.99790 1.54905 6.88696 -0.004736 0.000647 -0.009578 9.62046 3.94747 6.87245 0.030347 -0.005523 -0.092067 9.61552 8.75601 6.87558 -0.009496 -0.013081 -0.010906 8.24386 6.36655 6.82735 -0.005079 0.036029 -0.044970 6.84578 8.75499 6.88078 0.003586 -0.013983 -0.009182 11.00016 6.35284 6.87351 -0.011926 -0.004205 -0.003175 8.23355 3.80786 9.66591 -0.056336 -0.021359 -0.022995 8.29005 5.45258 8.81488 0.372654 0.585777 0.050870 5.54278 4.89487 9.60553 0.068184 0.046586 0.060014 4.68929 6.19589 9.60098 -0.084248 0.059012 0.135841 7.71968 4.95521 9.46483 -0.381932 -0.522826 -0.225553 4.73489 5.29903 9.22446 -0.009886 0.094694 0.025469 8.50191 3.28603 10.73902 -0.099695 -0.136050 0.281100 6.39077 4.39118 11.57064 0.791695 -0.008495 0.133202 7.83320 4.54550 11.34695 -0.563681 -0.049205 0.243440 ----------------------------------------------------------------------------------- total drift: -0.000489 -0.000089 0.004729 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9265214351 eV energy without entropy= -453.9249559980 energy(sigma->0) = -453.92599962 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 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 0.215 7.201 7.792 10 0.375 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 0.376 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 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.216 7.803 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.214 7.203 7.792 53 0.362 0.215 7.206 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 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 7.210 7.802 61 0.376 0.216 7.201 7.793 62 0.383 0.226 7.217 7.825 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.202 7.794 65 0.992 0.783 0.349 2.124 66 1.145 0.675 0.337 2.156 67 1.159 0.641 0.350 2.149 68 1.179 0.629 0.353 2.161 69 0.152 0.632 0.000 0.783 70 0.147 0.639 0.000 0.787 71 0.153 0.628 0.000 0.781 72 0.154 0.623 0.000 0.777 73 0.528 0.673 0.094 1.295 -------------------------------------------------- tot 29.30 21.54 462.34 513.17 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): 5579.041 User time (sec): 4576.122 System time (sec): 1002.919 Elapsed time (sec): 5581.110 Maximum memory used (kb): 215864. Average memory used (kb): N/A Minor page faults: 235934 Major page faults: 0 Voluntary context switches: 3070