vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 01:07:44 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 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 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 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 4 2.77 2 2.77 6 2.77 15 2.77 5 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 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 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.78 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 27 2.77 17 2.77 24 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 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 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 31 2.77 26 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 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 32 2.77 31 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 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 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 43 2.77 34 2.78 27 2.78 51 2.78 49 2.78 35 2.78 42 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 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 21 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 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 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78 62 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 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- 42 2.76 46 2.76 29 2.76 35 2.76 48 2.77 24 2.77 36 2.77 41 2.78 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 43 2.78 62 2.79 41 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.74 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.80 51 2.80 43 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 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 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 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 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 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- 52 2.77 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 66 2.78 62 2.78 44 2.80 42 2.81 41 2.82 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 0.662 0.236- 66 2.26 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.577 0.362 0.331- 71 0.96 66 2.00 73 2.04 66 0.461 0.551 0.304- 69 1.02 65 2.00 62 2.26 49 2.74 60 2.78 67 0.244 0.508 0.331- 70 0.98 68 1.55 68 0.103 0.647 0.330- 70 0.97 67 1.55 69 0.419 0.563 0.336- 66 1.02 70 0.152 0.555 0.316- 68 0.97 67 0.98 71 0.605 0.341 0.363- 65 0.96 72 0.337 0.466 0.392- 73 0.460 0.478 0.386- 65 2.04 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660726930 0.663015540 0.000712910 0.410960540 0.913064980 0.000576970 0.410913360 0.663110720 0.000768660 0.160743350 0.913077170 0.001009810 0.910672500 0.412902260 0.000735600 0.911049710 0.162708810 0.001080770 0.660968520 0.412918520 0.000847410 0.160911250 0.162961850 0.000672090 0.910799200 0.913030290 0.001169660 0.910499840 0.663201100 0.000613850 0.660681310 0.913003200 0.000819300 0.160771470 0.663089230 0.000647330 0.660950820 0.162747490 0.000950280 0.411094640 0.412825040 0.000767480 0.411001120 0.162796020 0.000868800 0.160880580 0.412854270 0.000554060 0.744311800 0.745790870 0.079788630 0.744607080 0.495428430 0.079838350 0.494359650 0.746121020 0.079713490 0.994332200 0.495710440 0.079395810 0.494501860 0.995696520 0.079993100 0.244621680 0.245755800 0.079730760 0.244559180 0.996141270 0.079709170 0.994918130 0.245303210 0.079902290 0.494522520 0.495740580 0.079692510 0.244250650 0.745755890 0.079782560 0.244461790 0.495555840 0.079454740 0.994574930 0.745526510 0.079853290 0.744950040 0.245180230 0.079962540 0.744368720 0.995645540 0.080125430 0.494571610 0.245577360 0.079930280 0.994942630 0.994885770 0.080476410 0.328412980 0.328052110 0.157336700 0.077825370 0.578067580 0.156770520 0.077643550 0.328053090 0.157261700 0.827833340 0.577939700 0.157246390 0.578131150 0.078602990 0.157877980 0.577944920 0.828510170 0.157695140 0.327776430 0.078812410 0.157684360 0.827681510 0.829054130 0.157586200 0.578531830 0.578171090 0.157274570 0.579212980 0.328008680 0.157402990 0.327998590 0.578385160 0.157011060 0.828550700 0.327513050 0.157717370 0.327340730 0.829808960 0.157185660 0.077887850 0.078272150 0.157899380 0.078557540 0.827435860 0.158312660 0.828435150 0.078062420 0.158073380 0.413014730 0.409582180 0.235708950 0.411687310 0.160475500 0.236944290 0.160477850 0.409292710 0.235198330 0.661814410 0.160845660 0.237188480 0.161621930 0.660120430 0.236329250 0.910880410 0.911410390 0.237309700 0.909342850 0.661852600 0.235466640 0.661062720 0.911538120 0.237042550 0.161171520 0.160539830 0.236936820 0.910711250 0.411016280 0.236713360 0.911330760 0.160997120 0.237302740 0.662054970 0.410982130 0.236975890 0.411314370 0.911638260 0.236843440 0.412134240 0.662299450 0.235509080 0.161579160 0.911665140 0.237087750 0.661314710 0.661531690 0.236778600 0.577298350 0.361981180 0.331366760 0.460679220 0.551010550 0.303997080 0.243711030 0.507948250 0.330946710 0.103475100 0.646527820 0.330372050 0.419209480 0.562553340 0.336161100 0.151853610 0.555044070 0.316221990 0.604948440 0.341394610 0.363053610 0.336888990 0.465819220 0.392107680 0.460342540 0.478381560 0.385738170 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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 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 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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) 0.66072693 0.66301554 0.00071291 0.41096054 0.91306498 0.00057697 0.41091336 0.66311072 0.00076866 0.16074335 0.91307717 0.00100981 0.91067250 0.41290226 0.00073560 0.91104971 0.16270881 0.00108077 0.66096852 0.41291852 0.00084741 0.16091125 0.16296185 0.00067209 0.91079920 0.91303029 0.00116966 0.91049984 0.66320110 0.00061385 0.66068131 0.91300320 0.00081930 0.16077147 0.66308923 0.00064733 0.66095082 0.16274749 0.00095028 0.41109464 0.41282504 0.00076748 0.41100112 0.16279602 0.00086880 0.16088058 0.41285427 0.00055406 0.74431180 0.74579087 0.07978863 0.74460708 0.49542843 0.07983835 0.49435965 0.74612102 0.07971349 0.99433220 0.49571044 0.07939581 0.49450186 0.99569652 0.07999310 0.24462168 0.24575580 0.07973076 0.24455918 0.99614127 0.07970917 0.99491813 0.24530321 0.07990229 0.49452252 0.49574058 0.07969251 0.24425065 0.74575589 0.07978256 0.24446179 0.49555584 0.07945474 0.99457493 0.74552651 0.07985329 0.74495004 0.24518023 0.07996254 0.74436872 0.99564554 0.08012543 0.49457161 0.24557736 0.07993028 0.99494263 0.99488577 0.08047641 0.32841298 0.32805211 0.15733670 0.07782537 0.57806758 0.15677052 0.07764355 0.32805309 0.15726170 0.82783334 0.57793970 0.15724639 0.57813115 0.07860299 0.15787798 0.57794492 0.82851017 0.15769514 0.32777643 0.07881241 0.15768436 0.82768151 0.82905413 0.15758620 0.57853183 0.57817109 0.15727457 0.57921298 0.32800868 0.15740299 0.32799859 0.57838516 0.15701106 0.82855070 0.32751305 0.15771737 0.32734073 0.82980896 0.15718566 0.07788785 0.07827215 0.15789938 0.07855754 0.82743586 0.15831266 0.82843515 0.07806242 0.15807338 0.41301473 0.40958218 0.23570895 0.41168731 0.16047550 0.23694429 0.16047785 0.40929271 0.23519833 0.66181441 0.16084566 0.23718848 0.16162193 0.66012043 0.23632925 0.91088041 0.91141039 0.23730970 0.90934285 0.66185260 0.23546664 0.66106272 0.91153812 0.23704255 0.16117152 0.16053983 0.23693682 0.91071125 0.41101628 0.23671336 0.91133076 0.16099712 0.23730274 0.66205497 0.41098213 0.23697589 0.41131437 0.91163826 0.23684344 0.41213424 0.66229945 0.23550908 0.16157916 0.91166514 0.23708775 0.66131471 0.66153169 0.23677860 0.57729835 0.36198118 0.33136676 0.46067922 0.55101055 0.30399708 0.24371103 0.50794825 0.33094671 0.10347510 0.64652782 0.33037205 0.41920948 0.56255334 0.33616110 0.15185361 0.55504407 0.31622199 0.60494844 0.34139461 0.36305361 0.33688899 0.46581922 0.39210768 0.46034254 0.47838156 0.38573817 position of ions in cartesian coordinates (Angst): 11.00080546 6.36596774 0.02071176 9.61780709 8.76682650 0.01676237 8.23167531 6.36688162 0.02233143 6.84374199 8.76694355 0.02933742 12.38543649 3.96449602 0.02137095 11.00268395 1.56225454 0.03139898 9.61708387 3.96465214 0.02461930 2.68737745 1.56468411 0.01952584 15.15927543 8.76649343 0.03398144 13.77104108 6.36774940 0.01783382 12.38609352 8.76623332 0.02380264 5.45825836 6.36667528 0.01880650 8.23007728 1.56262592 0.02760793 6.84623924 3.96375459 0.02229715 5.45917927 1.56309189 0.02524074 4.07230331 3.96403524 0.01609678 12.38636328 7.16073807 2.31805218 11.00176560 4.75687403 2.31949667 9.61699925 7.16390802 2.31586918 13.77200604 4.75958176 2.30663981 11.00208498 9.56021623 2.32399253 4.07443056 2.35963322 2.31637092 8.23346122 9.56448651 2.31574368 12.39038248 2.35528766 2.32135428 8.23083377 4.75987115 2.31525966 6.84204199 7.16040221 2.31787583 5.45741166 4.75809736 2.30835187 15.15953981 7.15819981 2.31993071 9.61832982 2.35410687 2.32310469 13.77205097 9.55972674 2.32783703 6.84461097 2.35791992 2.32216745 16.54592681 9.55243179 2.33803385 5.45962162 3.14980423 4.57101069 4.06733016 5.55033682 4.55456179 2.67937176 3.14981364 4.56883176 12.38188374 5.54910898 4.56838696 6.84541323 0.75470946 4.58673618 11.00042073 7.95497043 4.58142423 4.07091669 0.75672021 4.58111105 13.77224045 7.96019328 4.57825926 9.61918582 5.55133068 4.56920566 8.23997510 3.14938723 4.57293657 6.84273582 5.55338608 4.56155006 11.00160967 3.14462842 4.58207007 8.22919721 7.96744081 4.56662261 1.29743238 0.75153289 4.58735790 5.45780800 7.94465540 4.59936468 9.61751173 0.74951916 4.59241302 6.84955045 3.93261815 6.84791361 5.45392330 1.54081133 6.88380322 4.04809495 3.92983879 6.83307887 8.22910912 1.54436544 6.89089753 5.45122993 6.33817024 6.86593482 15.15119597 8.75093990 6.89441926 13.75073831 6.35480173 6.84087392 12.38220058 8.75216630 6.88665791 2.67683670 1.54142900 6.88358620 12.37541127 3.94638771 6.87709415 10.99631125 1.54581968 6.89421706 9.61839495 3.94605982 6.88472128 9.61382101 8.75312780 6.88087328 8.24071385 6.35909218 6.84210691 6.84518102 8.75338589 6.88797108 10.99909647 6.35172050 6.87898953 8.40707261 3.47557542 9.62700375 8.16200279 5.29054777 8.83184852 5.51778475 4.87708354 9.61480029 4.73121197 6.20766030 9.59810503 7.76621884 5.40137629 9.76629090 4.76044411 5.32927576 9.18701165 8.59950576 3.27791272 10.54758319 6.31729924 4.47258013 11.39167401 7.75565495 4.59319789 11.20662438 -------------------------------------------------------------------------------------------------------- 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 4612 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4226432E+04 (-0.2538991E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.164823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850262 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404398.26378312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93687083 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00092092 eigenvalues EBANDS = 2471.92305233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.43166879 eV energy without entropy = 4226.43258972 energy(sigma->0) = 4226.43197577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4331209E+04 (-0.3931113E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.164823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850262 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404398.26378312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93687083 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00159568 eigenvalues EBANDS = -1859.28481504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.77687333 eV energy without entropy = -104.77527765 energy(sigma->0) = -104.77634143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.3214796E+03 (-0.3012473E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.164823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850262 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404398.26378312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93687083 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00605753 eigenvalues EBANDS = -2180.77206299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.25646807 eV energy without entropy = -426.26252560 energy(sigma->0) = -426.25848725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.8521429E+01 (-0.8415381E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.164823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850262 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404398.26378312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93687083 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00931754 eigenvalues EBANDS = -2189.29675220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.77789726 eV energy without entropy = -434.78721481 energy(sigma->0) = -434.78100311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.2833000E+00 (-0.2825719E+00) number of electron 674.0000010 magnetization 69.7805567 augmentation part 188.7045524 magnetization 54.6723326 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.164823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99181E+01 rms(broyden)= 0.99177E+01 rms(prec ) = 0.99866E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850262 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404398.26378312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93687083 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00937738 eigenvalues EBANDS = -2189.58011205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06119728 eV energy without entropy = -435.07057466 energy(sigma->0) = -435.06432307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9687 total energy-change (2. order) : 0.5751896E+02 (-0.1153109E+02) number of electron 674.0000010 magnetization 66.5597817 augmentation part 198.5586785 magnetization 47.9891882 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.167834 electrons x Angstroem Tr[quadrupol] -14330.789897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000824 eV added-field ion interaction 1.429766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68015E+01 rms(broyden)= 0.68014E+01 rms(prec ) = 0.70243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0505 1.0505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.08126901 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403664.72565540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.57820338 PAW double counting = 52038.38800849 -50329.56558891 entropy T*S EENTRO = 0.00151668 eigenvalues EBANDS = -2785.62601338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.54223676 eV energy without entropy = -377.54375344 energy(sigma->0) = -377.54274232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10126 total energy-change (2. order) :-0.1559567E+03 (-0.1905615E+02) number of electron 674.0000010 magnetization 63.8413178 augmentation part 193.1687127 magnetization 51.4994744 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.524468 electrons x Angstroem Tr[quadrupol] -14351.120129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.186444 eV added-field ion interaction -44.102047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96417E+01 rms(broyden)= 0.96415E+01 rms(prec ) = 0.11319E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8510 1.3775 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.36383591 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404436.63606907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.68111873 PAW double counting = 57007.57395684 -55343.48466896 entropy T*S EENTRO = -0.01294805 eigenvalues EBANDS = -2065.31016090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -533.49891214 eV energy without entropy = -533.48596409 energy(sigma->0) = -533.49459613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) : 0.6650946E+02 (-0.8876966E+01) number of electron 674.0000010 magnetization 62.3867350 augmentation part 199.0079358 magnetization 49.4732348 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.596110 electrons x Angstroem Tr[quadrupol] -14346.146484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.197176 eV added-field ion interaction 76.337023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72987E+01 rms(broyden)= 0.72982E+01 rms(prec ) = 0.92138E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7779 1.6373 0.4695 0.2268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.79217397 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403948.98373471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.52444001 PAW double counting = 59963.52656813 -58332.72329337 entropy T*S EENTRO = 0.00122078 eigenvalues EBANDS = -2577.45285374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.98945557 eV energy without entropy = -466.99067635 energy(sigma->0) = -466.98986250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.3396890E+02 (-0.4309186E+01) number of electron 674.0000010 magnetization 60.2429672 augmentation part 200.8660560 magnetization 50.0671740 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.854700 electrons x Angstroem Tr[quadrupol] -14334.082311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.100637 eV added-field ion interaction -49.002552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61682E+01 rms(broyden)= 0.61677E+01 rms(prec ) = 0.85855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 1.9946 0.7238 0.3050 0.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.54913826 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403728.26667621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.97075066 PAW double counting = 60940.93594086 -59320.72143034 entropy T*S EENTRO = 0.00507359 eigenvalues EBANDS = -2629.81938009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.02055992 eV energy without entropy = -433.02563351 energy(sigma->0) = -433.02225112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10428 total energy-change (2. order) : 0.3315082E+02 (-0.4493788E+01) number of electron 674.0000010 magnetization 58.0080060 augmentation part 201.0415400 magnetization 40.4270706 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.192794 electrons x Angstroem Tr[quadrupol] -14347.343965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041624 eV added-field ion interaction 38.632251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46151E+01 rms(broyden)= 0.46148E+01 rms(prec ) = 0.55819E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 2.2291 0.8021 0.3513 0.2626 0.1093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.24295449 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403970.16585558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.89048311 PAW double counting = 61769.76307229 -60155.85619080 entropy T*S EENTRO = 0.00556310 eigenvalues EBANDS = -2436.07578949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.86973951 eV energy without entropy = -399.87530262 energy(sigma->0) = -399.87159388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9599 total energy-change (2. order) : 0.2151373E+02 (-0.7922523E+00) number of electron 674.0000010 magnetization 56.9834546 augmentation part 200.8726716 magnetization 41.8619263 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.222173 electrons x Angstroem Tr[quadrupol] -14346.675377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001444 eV added-field ion interaction 3.218445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29239E+01 rms(broyden)= 0.29238E+01 rms(prec ) = 0.33484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 1.9289 0.8230 0.8230 0.2831 0.2831 0.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86932814 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404034.67095891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.92188755 PAW double counting = 62366.25789459 -60755.70193121 entropy T*S EENTRO = 0.01320015 eigenvalues EBANDS = -2312.37145791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35601424 eV energy without entropy = -378.36921439 energy(sigma->0) = -378.36041429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) : 0.3289617E+01 (-0.5440345E+00) number of electron 674.0000010 magnetization 55.9149034 augmentation part 201.0473715 magnetization 40.2554540 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.242726 electrons x Angstroem Tr[quadrupol] -14344.356246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001724 eV added-field ion interaction 6.413007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22447E+01 rms(broyden)= 0.22446E+01 rms(prec ) = 0.27173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6731 1.8663 0.8940 0.8940 0.4121 0.2667 0.2667 0.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06361089 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403981.26737295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.30106157 PAW double counting = 61742.83672418 -60123.36579254 entropy T*S EENTRO = -0.00567331 eigenvalues EBANDS = -2375.95497861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.06639740 eV energy without entropy = -375.06072410 energy(sigma->0) = -375.06450630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) : 0.1955205E+00 (-0.2587101E+00) number of electron 674.0000010 magnetization 54.5842207 augmentation part 200.8604106 magnetization 38.5886555 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.047898 electrons x Angstroem Tr[quadrupol] -14343.353928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 0.979689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14245E+01 rms(broyden)= 0.14244E+01 rms(prec ) = 0.15228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6619 1.9665 0.9185 0.9185 0.6283 0.2751 0.2751 0.1123 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63194909 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403970.46089516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.01013491 PAW double counting = 61705.84241371 -60084.84633521 entropy T*S EENTRO = -0.00091374 eigenvalues EBANDS = -2380.37325383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.87087688 eV energy without entropy = -374.86996314 energy(sigma->0) = -374.87057230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10236 total energy-change (2. order) :-0.2476317E+01 (-0.1202340E+00) number of electron 674.0000010 magnetization 53.1259695 augmentation part 200.8655433 magnetization 36.9101966 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.202846 electrons x Angstroem Tr[quadrupol] -14343.079772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001204 eV added-field ion interaction -2.333254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12281E+01 rms(broyden)= 0.12280E+01 rms(prec ) = 0.13790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6311 1.9993 0.9455 0.9455 0.5994 0.1124 0.3016 0.3016 0.2374 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31786890 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403974.69975088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.62136159 PAW double counting = 61873.71807713 -60253.99921540 entropy T*S EENTRO = -0.01391413 eigenvalues EBANDS = -2371.61764420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.34719364 eV energy without entropy = -377.33327951 energy(sigma->0) = -377.34255560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.4800066E+01 (-0.1133438E+00) number of electron 674.0000010 magnetization 50.6688462 augmentation part 200.7869323 magnetization 34.4036711 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.225676 electrons x Angstroem Tr[quadrupol] -14343.322333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001490 eV added-field ion interaction -3.269182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11565E+01 rms(broyden)= 0.11564E+01 rms(prec ) = 0.13344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6809 2.0305 1.0857 1.0857 0.6043 0.6043 0.5322 0.2747 0.2747 0.1124 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.38165555 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403988.66448180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.57770536 PAW double counting = 61918.69569333 -60298.91057409 entropy T*S EENTRO = 0.00160511 eigenvalues EBANDS = -2358.55488661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14725979 eV energy without entropy = -382.14886491 energy(sigma->0) = -382.14779483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.5857491E+01 (-0.2628017E+00) number of electron 674.0000010 magnetization 47.6209321 augmentation part 200.5039507 magnetization 32.2632373 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.045261 electrons x Angstroem Tr[quadrupol] -14344.131274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -0.655662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10773E+01 rms(broyden)= 0.10773E+01 rms(prec ) = 0.11351E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7382 2.1455 1.3860 1.3860 0.9894 0.5554 0.5554 0.1124 0.2778 0.2778 0.2313 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99660526 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404018.64615746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.06933471 PAW double counting = 61899.63311785 -60278.86359919 entropy T*S EENTRO = 0.00127904 eigenvalues EBANDS = -2334.52135402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.00475046 eV energy without entropy = -388.00602951 energy(sigma->0) = -388.00517681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11174 total energy-change (2. order) :-0.5137796E+01 (-0.1574063E+00) number of electron 674.0000010 magnetization 46.0129171 augmentation part 200.3065746 magnetization 31.2245867 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.093434 electrons x Angstroem Tr[quadrupol] -14344.771505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction 1.911050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90963E+00 rms(broyden)= 0.90961E+00 rms(prec ) = 0.98094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7276 2.1911 1.4310 1.4310 1.0199 0.5159 0.5159 0.5260 0.1124 0.2756 0.2756 0.2017 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56312152 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404043.57086883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.83684951 PAW double counting = 61884.97483189 -60263.43615682 entropy T*S EENTRO = -0.00399188 eigenvalues EBANDS = -2314.83235543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.14254668 eV energy without entropy = -393.13855480 energy(sigma->0) = -393.14121605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) :-0.1292672E+01 (-0.4176447E-01) number of electron 674.0000010 magnetization 43.4407322 augmentation part 200.2520733 magnetization 28.9793152 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.054994 electrons x Angstroem Tr[quadrupol] -14344.583632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 0.796651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78406E+00 rms(broyden)= 0.78405E+00 rms(prec ) = 0.81928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7270 2.0919 1.7593 1.1186 1.1186 0.6931 0.6931 0.5915 0.1124 0.2757 0.2757 0.2966 0.2243 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44888952 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404043.95454600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.25995559 PAW double counting = 61838.07269957 -60215.85080759 entropy T*S EENTRO = -0.00205717 eigenvalues EBANDS = -2314.73537611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.43521884 eV energy without entropy = -394.43316167 energy(sigma->0) = -394.43453312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11293 total energy-change (2. order) :-0.2958798E+01 (-0.7672354E-01) number of electron 674.0000010 magnetization 41.7086334 augmentation part 200.2195101 magnetization 28.0138389 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.008168 electrons x Angstroem Tr[quadrupol] -14344.295600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.093949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67403E+00 rms(broyden)= 0.67402E+00 rms(prec ) = 0.72710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 2.1647 2.1647 0.9773 0.9773 0.8057 0.8057 0.5130 0.4306 0.1124 0.2779 0.2779 0.2517 0.2022 0.2226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74627453 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404039.70946543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.49657094 PAW double counting = 61723.46243733 -60099.75396613 entropy T*S EENTRO = -0.00310487 eigenvalues EBANDS = -2320.95878667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.39401694 eV energy without entropy = -397.39091207 energy(sigma->0) = -397.39298198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10893 total energy-change (2. order) :-0.2029712E+01 (-0.3584270E-01) number of electron 674.0000010 magnetization 41.2577094 augmentation part 200.2004921 magnetization 28.2129611 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.008251 electrons x Angstroem Tr[quadrupol] -14344.325195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.291846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61549E+00 rms(broyden)= 0.61549E+00 rms(prec ) = 0.66160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6938 2.1695 2.1695 0.9798 0.9798 0.8282 0.8282 0.4486 0.4486 0.1124 0.2814 0.2814 0.2456 0.2456 0.2065 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36047902 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404038.74608619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.04079519 PAW double counting = 61661.65903024 -60037.14811528 entropy T*S EENTRO = -0.01292141 eigenvalues EBANDS = -2322.90293384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.42372893 eV energy without entropy = -399.41080751 energy(sigma->0) = -399.41942179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10431 total energy-change (2. order) :-0.4404696E+00 (-0.5107912E-02) number of electron 674.0000010 magnetization 38.8490309 augmentation part 200.1926836 magnetization 26.0131716 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.013384 electrons x Angstroem Tr[quadrupol] -14344.391882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.633143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59883E+00 rms(broyden)= 0.59883E+00 rms(prec ) = 0.63844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7459 2.2482 2.2482 1.0735 1.0735 0.9782 0.9782 0.5530 0.5530 0.5768 0.1124 0.3281 0.2765 0.2765 0.2428 0.2017 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01917860 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404039.02599527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.67865349 PAW double counting = 61658.10952514 -60033.55572940 entropy T*S EENTRO = -0.01609785 eigenvalues EBANDS = -2322.39975656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.86419849 eV energy without entropy = -399.84810064 energy(sigma->0) = -399.85883254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12238 total energy-change (2. order) :-0.1809813E+01 (-0.4129421E-01) number of electron 674.0000010 magnetization 34.3405082 augmentation part 200.1827114 magnetization 22.5912956 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.000831 electrons x Angstroem Tr[quadrupol] -14344.734703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.044259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56631E+00 rms(broyden)= 0.56631E+00 rms(prec ) = 0.58813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8058 3.1294 2.0733 1.3956 1.3956 0.9355 0.9355 0.6606 0.5960 0.5960 0.3881 0.1124 0.2770 0.2770 0.2743 0.2382 0.2011 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69658639 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404042.10009598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.25349915 PAW double counting = 61662.15666622 -60037.75638357 entropy T*S EENTRO = -0.02276838 eigenvalues EBANDS = -2320.22753827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.67401108 eV energy without entropy = -401.65124270 energy(sigma->0) = -401.66642162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13896 total energy-change (2. order) :-0.3162972E+01 (-0.1181044E+00) number of electron 674.0000010 magnetization 28.8642312 augmentation part 200.1424983 magnetization 18.8077192 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.011347 electrons x Angstroem Tr[quadrupol] -14345.111271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.570633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50894E+00 rms(broyden)= 0.50892E+00 rms(prec ) = 0.53102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 4.5074 2.0798 1.4959 1.4959 0.9035 0.9035 0.7241 0.6407 0.6407 0.4909 0.1124 0.2765 0.2765 0.3280 0.2629 0.2343 0.2018 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22295646 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404043.01890928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.75015071 PAW double counting = 61639.13264545 -60014.79799597 entropy T*S EENTRO = -0.01289508 eigenvalues EBANDS = -2320.43895890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.83698324 eV energy without entropy = -404.82408817 energy(sigma->0) = -404.83268489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14374 total energy-change (2. order) :-0.3766088E+01 (-0.1476116E+00) number of electron 674.0000010 magnetization 24.3045844 augmentation part 200.0412037 magnetization 16.2766372 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.013081 electrons x Angstroem Tr[quadrupol] -14345.251305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.657827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57912E+00 rms(broyden)= 0.57910E+00 rms(prec ) = 0.62963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 6.3374 2.0619 1.5757 1.5757 0.9367 0.9367 0.6579 0.6579 0.6886 0.4729 0.4729 0.1124 0.2769 0.2769 0.3070 0.2443 0.2168 0.2010 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99449517 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404034.95321622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.71340698 PAW double counting = 61571.44310848 -59946.95442960 entropy T*S EENTRO = -0.02144027 eigenvalues EBANDS = -2328.15101873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.60307084 eV energy without entropy = -408.58163057 energy(sigma->0) = -408.59592408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13682 total energy-change (2. order) :-0.2167824E+01 (-0.7975033E-01) number of electron 674.0000010 magnetization 21.8301891 augmentation part 200.0164663 magnetization 15.7678440 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.028380 electrons x Angstroem Tr[quadrupol] -14345.268097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.173190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57390E+00 rms(broyden)= 0.57389E+00 rms(prec ) = 0.61817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9653 7.0936 2.0417 1.6111 1.6111 0.9866 0.9866 0.6639 0.6639 0.6373 0.4876 0.4876 0.1124 0.2772 0.2772 0.3200 0.2505 0.2247 0.2011 0.2060 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.47911379 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404022.16260120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75462842 PAW double counting = 61522.33189268 -59898.01953052 entropy T*S EENTRO = -0.02921833 eigenvalues EBANDS = -2340.45120317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77089497 eV energy without entropy = -410.74167664 energy(sigma->0) = -410.76115553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11637 total energy-change (2. order) :-0.1056807E+01 (-0.1864361E-01) number of electron 674.0000010 magnetization 22.5392578 augmentation part 200.0146107 magnetization 17.7643499 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.037833 electrons x Angstroem Tr[quadrupol] -14345.260155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.451077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57483E+00 rms(broyden)= 0.57482E+00 rms(prec ) = 0.61045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 6.9639 2.0654 1.5632 1.5632 0.9314 0.9314 0.4252 0.6469 0.6469 0.6790 0.5652 0.5652 0.1124 0.3221 0.2769 0.2769 0.2561 0.2335 0.2015 0.2098 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.20120847 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404012.93080500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66556711 PAW double counting = 61506.61798554 -59882.61543710 entropy T*S EENTRO = -0.02639733 eigenvalues EBANDS = -2349.06584737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.82770231 eV energy without entropy = -411.80130499 energy(sigma->0) = -411.81890320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) :-0.1348728E+00 (-0.1801852E-02) number of electron 674.0000010 magnetization 24.9617998 augmentation part 200.0197957 magnetization 19.7368908 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.031660 electrons x Angstroem Tr[quadrupol] -14345.299453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.119865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55268E+00 rms(broyden)= 0.55268E+00 rms(prec ) = 0.58551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 6.8604 2.0731 1.4991 1.5161 1.5161 0.9032 0.9032 0.7340 0.6315 0.6315 0.6303 0.6303 0.1124 0.3617 0.2767 0.2767 0.3155 0.2541 0.2365 0.2017 0.2103 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53243291 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404016.02650128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54943196 PAW double counting = 61508.41353058 -59884.28401746 entropy T*S EENTRO = -0.02910076 eigenvalues EBANDS = -2346.44437439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.96257508 eV energy without entropy = -411.93347432 energy(sigma->0) = -411.95287483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) : 0.3860198E+00 (-0.7823022E-02) number of electron 674.0000010 magnetization 26.8778652 augmentation part 200.0226729 magnetization 20.1691598 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.016754 electrons x Angstroem Tr[quadrupol] -14345.403817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.542640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50926E+00 rms(broyden)= 0.50925E+00 rms(prec ) = 0.53557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9733 6.7434 2.6137 2.0635 1.4954 1.4954 0.9251 0.9251 0.6556 0.6556 0.6757 0.6757 0.6837 0.4308 0.1124 0.2767 0.2767 0.3282 0.2742 0.2530 0.2329 0.2097 0.2017 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10967935 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404024.29781178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05503236 PAW double counting = 61521.91752252 -59897.66620510 entropy T*S EENTRO = -0.02594799 eigenvalues EBANDS = -2338.99484800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57655527 eV energy without entropy = -411.55060728 energy(sigma->0) = -411.56790594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) : 0.6899702E-01 (-0.3743562E-02) number of electron 674.0000010 magnetization 32.1748100 augmentation part 200.0260112 magnetization 24.4506435 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.014755 electrons x Angstroem Tr[quadrupol] -14345.453620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.477896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49304E+00 rms(broyden)= 0.49303E+00 rms(prec ) = 0.51839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0455 6.5208 4.9505 2.0319 1.4608 1.4608 1.0453 1.0453 0.7532 0.7532 0.6643 0.6643 0.5879 0.5443 0.1124 0.3651 0.2768 0.2768 0.3085 0.2543 0.2354 0.2102 0.2016 0.1815 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17442465 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404027.89115930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24048028 PAW double counting = 61539.57061032 -59915.48572153 entropy T*S EENTRO = -0.01830052 eigenvalues EBANDS = -2335.42391551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.50755825 eV energy without entropy = -411.48925773 energy(sigma->0) = -411.50145808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12964 total energy-change (2. order) : 0.2720445E+00 (-0.1486413E-01) number of electron 674.0000010 magnetization 31.1414301 augmentation part 200.0241197 magnetization 21.5235874 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.021859 electrons x Angstroem Tr[quadrupol] -14345.547509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.838420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59076E+00 rms(broyden)= 0.59075E+00 rms(prec ) = 0.60775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 6.6934 4.1094 2.0376 1.4574 1.4574 1.0379 1.0379 0.7610 0.7610 0.6725 0.6725 0.5825 0.5681 0.2272 0.1124 0.3627 0.2768 0.2768 0.3079 0.2541 0.2355 0.2102 0.2016 0.1858 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81389306 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404033.65403658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90303191 PAW double counting = 61596.76570797 -59973.45317842 entropy T*S EENTRO = -0.00901853 eigenvalues EBANDS = -2328.92793651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23551373 eV energy without entropy = -411.22649521 energy(sigma->0) = -411.23250756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10059 total energy-change (2. order) :-0.1808213E+00 (-0.7797787E-03) number of electron 674.0000010 magnetization 20.4839922 augmentation part 200.0225152 magnetization 11.1390647 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.016640 electrons x Angstroem Tr[quadrupol] -14345.523172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.588575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56108E+00 rms(broyden)= 0.56108E+00 rms(prec ) = 0.57851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0281 8.3831 2.0149 2.0149 2.0364 1.4940 1.4940 1.1215 1.1215 0.8176 0.8176 0.6585 0.6585 0.5781 0.5781 0.1124 0.3909 0.2768 0.2768 0.3266 0.2953 0.2533 0.2355 0.2101 0.2017 0.1829 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06374402 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -404031.35694501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.66289793 PAW double counting = 61585.31962741 -59961.89844945 entropy T*S EENTRO = -0.00836459 eigenvalues EBANDS = -2331.52486870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.41633504 eV energy without entropy = -411.40797044 energy(sigma->0) = -411.41354684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16001 total energy-change (2. order) :-0.1236503E+01 (-0.6863380E-01) number of electron 674.0000010 magnetization 10.0003437 augmentation part 200.0361501 magnetization 5.0441887 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.003885 electrons x Angstroem Tr[quadrupol] -14344.815902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.137412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54507E+00 rms(broyden)= 0.54504E+00 rms(prec ) = 0.55802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2374 13.7489 2.2459 2.2459 2.1203 1.5279 1.5279 1.2340 1.2340 0.7828 0.7828 0.6669 0.6669 0.6169 0.6169 0.5204 0.1124 0.3578 0.2767 0.2767 0.3125 0.2712 0.2552 0.2351 0.2100 0.2017 0.1829 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51491488 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403988.75974541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96522064 PAW double counting = 61482.72663954 -59859.39577573 entropy T*S EENTRO = -0.02984615 eigenvalues EBANDS = -2374.00026916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.65283803 eV energy without entropy = -412.62299188 energy(sigma->0) = -412.64288931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16043 total energy-change (2. order) :-0.1886427E+00 (-0.4406228E-01) number of electron 674.0000010 magnetization 5.3731940 augmentation part 200.0858084 magnetization 3.9505716 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.029780 electrons x Angstroem Tr[quadrupol] -14343.882568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.609098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44360E+00 rms(broyden)= 0.44357E+00 rms(prec ) = 0.45341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 15.8494 2.2253 2.2253 2.1478 1.5536 1.5536 1.2181 1.2181 0.7393 0.7393 0.6566 0.6566 0.6490 0.6490 0.5245 0.1124 0.3526 0.2767 0.2767 0.3164 0.2847 0.2619 0.2330 0.2330 0.2017 0.2103 0.1820 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26139923 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403943.19492799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46725064 PAW double counting = 61390.44718387 -59767.38385935 entropy T*S EENTRO = 0.01572874 eigenvalues EBANDS = -2419.78027924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84148074 eV energy without entropy = -412.85720949 energy(sigma->0) = -412.84672366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13655 total energy-change (2. order) :-0.1029135E+01 (-0.8606974E-02) number of electron 674.0000010 magnetization 5.5465241 augmentation part 200.1162586 magnetization 4.6902372 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.041632 electrons x Angstroem Tr[quadrupol] -14343.505168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 0.975740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30489E+00 rms(broyden)= 0.30489E+00 rms(prec ) = 0.31462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 15.7173 2.2291 2.2291 2.1384 1.5560 1.5560 1.2168 1.2168 0.7331 0.7331 0.6495 0.6495 0.6495 0.6495 0.5189 0.1124 0.3500 0.2767 0.2767 0.3123 0.2647 0.2647 0.2341 0.2099 0.2017 0.1835 0.1800 0.1960 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62801648 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403924.24414625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34216456 PAW double counting = 61359.40513433 -59736.35304949 entropy T*S EENTRO = 0.00806421 eigenvalues EBANDS = -2438.98282257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87061537 eV energy without entropy = -413.87867958 energy(sigma->0) = -413.87330344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) :-0.6373133E-01 (-0.2893121E-03) number of electron 674.0000010 magnetization 6.5436902 augmentation part 200.1153104 magnetization 5.6754421 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.042048 electrons x Angstroem Tr[quadrupol] -14343.480603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 0.985477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28539E+00 rms(broyden)= 0.28539E+00 rms(prec ) = 0.29344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 15.6632 2.3221 2.3221 2.0596 1.5505 1.5505 1.2505 1.2505 0.6597 0.6597 0.6951 0.6951 0.6537 0.6537 0.6513 0.6513 0.5141 0.1124 0.3573 0.2767 0.2767 0.3106 0.2741 0.2550 0.2351 0.2017 0.2098 0.2061 0.1825 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63775240 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403923.45584234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26949397 PAW double counting = 61368.55801279 -59745.56220069 entropy T*S EENTRO = 0.00797264 eigenvalues EBANDS = -2439.71555884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93434671 eV energy without entropy = -413.94231935 energy(sigma->0) = -413.93700426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.2340639E+00 (-0.1119814E-02) number of electron 674.0000010 magnetization 4.2467423 augmentation part 200.1226974 magnetization 3.2979545 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.046629 electrons x Angstroem Tr[quadrupol] -14343.384526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 1.092842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27842E+00 rms(broyden)= 0.27842E+00 rms(prec ) = 0.28749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 19.1155 2.2638 2.2638 1.8681 1.8681 1.7366 1.3053 1.3053 0.9694 0.9694 0.6786 0.6786 0.6688 0.6688 0.6370 0.6370 0.5449 0.1124 0.3715 0.2767 0.2767 0.3299 0.3044 0.2594 0.2512 0.2354 0.2101 0.2017 0.1824 0.1800 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74510515 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403919.77886665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97708250 PAW double counting = 61409.34778532 -59786.72991439 entropy T*S EENTRO = 0.01143196 eigenvalues EBANDS = -2443.06705789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16841064 eV energy without entropy = -414.17984261 energy(sigma->0) = -414.17222130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14378 total energy-change (2. order) :-0.5878354E+00 (-0.4971622E-02) number of electron 674.0000010 magnetization 1.8266524 augmentation part 200.1944908 magnetization 1.2969251 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.079528 electrons x Angstroem Tr[quadrupol] -14342.639464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction 1.389340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15371E+00 rms(broyden)= 0.15370E+00 rms(prec ) = 0.15984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 21.2201 2.0460 2.0460 2.1089 2.1089 1.6306 1.4159 1.4159 1.0231 1.0231 0.7426 0.7426 0.6484 0.6484 0.6288 0.6288 0.6272 0.4758 0.1124 0.3617 0.2767 0.2767 0.3115 0.2887 0.2529 0.2529 0.2352 0.2101 0.2017 0.1826 0.1800 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04148212 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403888.91241117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07743375 PAW double counting = 61463.52001327 -59841.94908131 entropy T*S EENTRO = 0.00285686 eigenvalues EBANDS = -2472.86256295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75624607 eV energy without entropy = -414.75910293 energy(sigma->0) = -414.75719836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13532 total energy-change (2. order) :-0.5459217E+00 (-0.3021640E-02) number of electron 674.0000010 magnetization 1.2522670 augmentation part 200.2272499 magnetization 1.1877875 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.093536 electrons x Angstroem Tr[quadrupol] -14342.055187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction 0.796825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10538E+00 rms(broyden)= 0.10538E+00 rms(prec ) = 0.11066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 21.5293 2.2318 2.2318 2.0022 2.0022 1.6163 1.4761 1.4761 1.0768 1.0768 0.7934 0.7934 0.6474 0.6474 0.6967 0.6170 0.6170 0.4721 0.1124 0.3520 0.3520 0.2767 0.2767 0.3180 0.2876 0.2550 0.2492 0.2355 0.2101 0.2017 0.1826 0.1800 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44889607 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403867.62428804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39911634 PAW double counting = 61462.73119701 -59841.40316249 entropy T*S EENTRO = -0.00124603 eigenvalues EBANDS = -2493.17870398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30216777 eV energy without entropy = -415.30092174 energy(sigma->0) = -415.30175243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12523 total energy-change (2. order) :-0.5576387E+00 (-0.2137562E-02) number of electron 674.0000010 magnetization 1.3403279 augmentation part 200.2306563 magnetization 1.3858725 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.129769 electrons x Angstroem Tr[quadrupol] -14341.735466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction 5.364522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77531E-01 rms(broyden)= 0.77529E-01 rms(prec ) = 0.88753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 21.8217 2.4956 2.4956 1.9367 1.9367 1.5183 1.5183 1.3926 1.1729 1.1729 0.8639 0.8639 0.7229 0.6583 0.6583 0.6515 0.6515 0.5535 0.5535 0.1124 0.3701 0.2767 0.2767 0.3383 0.3073 0.2776 0.2522 0.2489 0.2353 0.2101 0.2017 0.1826 0.1800 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.01635629 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403851.58909372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79688289 PAW double counting = 61472.28807339 -59851.00640429 entropy T*S EENTRO = -0.00131169 eigenvalues EBANDS = -2513.69033275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85980652 eV energy without entropy = -415.85849483 energy(sigma->0) = -415.85936929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12578 total energy-change (2. order) :-0.2645451E+00 (-0.2530452E-02) number of electron 674.0000010 magnetization 1.0568821 augmentation part 200.2285857 magnetization 1.0692594 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.148595 electrons x Angstroem Tr[quadrupol] -14341.293789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000646 eV added-field ion interaction 8.359537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75499E-01 rms(broyden)= 0.75497E-01 rms(prec ) = 0.84220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 22.3585 2.6044 2.6044 1.9389 1.9389 1.5026 1.5026 1.3890 1.3890 0.9306 0.9306 0.9744 0.7072 0.7072 0.6615 0.6615 0.6788 0.5698 0.5698 0.1124 0.3918 0.3918 0.2767 0.2767 0.3222 0.3036 0.2750 0.2531 0.2479 0.2353 0.2101 0.2017 0.1826 0.1800 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.01121839 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403835.44536185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51361174 PAW double counting = 61487.25984063 -59865.99135764 entropy T*S EENTRO = -0.00147651 eigenvalues EBANDS = -2532.79684976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12435162 eV energy without entropy = -416.12287511 energy(sigma->0) = -416.12385945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11878 total energy-change (2. order) : 0.3843263E-01 (-0.1564259E-02) number of electron 674.0000010 magnetization 0.8638647 augmentation part 200.2325408 magnetization 0.9062123 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.150519 electrons x Angstroem Tr[quadrupol] -14340.778862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000663 eV added-field ion interaction 8.467753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69101E-01 rms(broyden)= 0.69100E-01 rms(prec ) = 0.71579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 22.7016 2.4940 2.4940 1.9442 1.9442 2.2065 1.3563 1.3563 1.4692 1.0002 1.0002 0.9268 0.7790 0.7790 0.6457 0.6457 0.6759 0.6031 0.6031 0.5040 0.1124 0.3829 0.3489 0.2767 0.2767 0.3101 0.2960 0.2718 0.2353 0.2525 0.2478 0.2101 0.2017 0.1826 0.1800 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.11941737 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403820.34223657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52488823 PAW double counting = 61489.84853110 -59868.53684245 entropy T*S EENTRO = -0.00138902 eigenvalues EBANDS = -2548.02431102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08591899 eV energy without entropy = -416.08452998 energy(sigma->0) = -416.08545599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11306 total energy-change (2. order) :-0.9270900E-01 (-0.7306477E-03) number of electron 674.0000010 magnetization 0.7742205 augmentation part 200.2323484 magnetization 0.8184680 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.148977 electrons x Angstroem Tr[quadrupol] -14340.476380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000649 eV added-field ion interaction 8.381032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60684E-01 rms(broyden)= 0.60683E-01 rms(prec ) = 0.64362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 22.8398 2.6590 2.6590 2.5845 1.9617 1.9617 1.3999 1.3999 1.3999 1.0601 1.0601 0.8207 0.8207 0.6498 0.6498 0.7298 0.7298 0.6371 0.6371 0.5305 0.4509 0.1124 0.3678 0.2767 0.2767 0.3354 0.3083 0.2848 0.2017 0.2101 0.2353 0.2629 0.2524 0.2477 0.1826 0.1800 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.03271016 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403811.30952510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43633049 PAW double counting = 61477.50310728 -59856.00573818 entropy T*S EENTRO = -0.00090046 eigenvalues EBANDS = -2557.16063555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17862799 eV energy without entropy = -416.17772753 energy(sigma->0) = -416.17832784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11915 total energy-change (2. order) :-0.1043710E+00 (-0.1003172E-02) number of electron 674.0000010 magnetization 0.7141467 augmentation part 200.2292870 magnetization 0.7332965 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.143246 electrons x Angstroem Tr[quadrupol] -14340.108886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction 8.058580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59094E-01 rms(broyden)= 0.59094E-01 rms(prec ) = 0.64372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 22.8951 3.5613 2.4506 2.4506 1.9714 1.9714 1.4650 1.4650 1.5422 1.1286 1.1286 0.8503 0.8503 0.6604 0.6604 0.7078 0.7078 0.6508 0.6382 0.6382 0.4979 0.1124 0.3759 0.3530 0.2767 0.2767 0.3130 0.2972 0.2725 0.2017 0.2101 0.2522 0.2478 0.2352 0.2332 0.1826 0.1800 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.71030666 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403800.99402631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33908973 PAW double counting = 61468.82630219 -59847.14864822 entropy T*S EENTRO = -0.00027673 eigenvalues EBANDS = -2567.34176962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28299895 eV energy without entropy = -416.28272222 energy(sigma->0) = -416.28290671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11956 total energy-change (2. order) :-0.7166238E-01 (-0.8830087E-03) number of electron 674.0000010 magnetization 0.5967350 augmentation part 200.2259309 magnetization 0.5899464 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.132518 electrons x Angstroem Tr[quadrupol] -14339.679771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction 6.664333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58230E-01 rms(broyden)= 0.58229E-01 rms(prec ) = 0.63766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 22.9576 4.6781 2.2307 2.2307 1.9605 1.9605 1.7766 1.4632 1.4632 1.1972 1.1972 0.8777 0.8777 0.7657 0.7657 0.6580 0.6580 0.6911 0.6268 0.6268 0.5063 0.1124 0.3897 0.3644 0.2767 0.2767 0.3255 0.3050 0.2797 0.2353 0.2603 0.2530 0.2482 0.2101 0.2017 0.1800 0.1826 0.1690 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31614686 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403789.80361149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25775735 PAW double counting = 61469.12078333 -59847.36357992 entropy T*S EENTRO = -0.00011326 eigenvalues EBANDS = -2577.20806756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35466133 eV energy without entropy = -416.35454807 energy(sigma->0) = -416.35462357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11725 total energy-change (2. order) :-0.8432600E-01 (-0.6013362E-03) number of electron 674.0000010 magnetization 0.5463141 augmentation part 200.2246182 magnetization 0.5234276 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.123867 electrons x Angstroem Tr[quadrupol] -14339.309074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction 5.859698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40573E-01 rms(broyden)= 0.40572E-01 rms(prec ) = 0.45723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 23.0630 5.6772 2.4186 2.4186 1.9438 1.9438 1.9857 1.3825 1.3825 1.0994 1.0994 0.9771 0.9771 0.8044 0.8044 0.7977 0.6530 0.6530 0.6227 0.6227 0.4927 0.4927 0.1124 0.3738 0.3580 0.2767 0.2767 0.3102 0.3012 0.2795 0.2017 0.2101 0.2353 0.2545 0.2495 0.2495 0.1826 0.1800 0.1690 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.51157668 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403779.52987915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15108311 PAW double counting = 61470.03921083 -59848.24390902 entropy T*S EENTRO = -0.00048414 eigenvalues EBANDS = -2586.69260900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43898732 eV energy without entropy = -416.43850319 energy(sigma->0) = -416.43882594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.9606755E-01 (-0.3174200E-03) number of electron 674.0000010 magnetization 0.4328931 augmentation part 200.2247680 magnetization 0.3875759 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.117878 electrons x Angstroem Tr[quadrupol] -14339.130940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 5.576340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30065E-01 rms(broyden)= 0.30064E-01 rms(prec ) = 0.33215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4284 23.1606 6.5233 2.5766 2.5766 1.9427 1.9427 2.0234 1.3837 1.3837 1.0896 1.0896 1.0039 1.0039 0.8106 0.8106 0.8473 0.6531 0.6531 0.6208 0.6208 0.5209 0.5209 0.4255 0.1124 0.3815 0.3498 0.2767 0.2767 0.3086 0.3026 0.2762 0.2017 0.2101 0.2353 0.2519 0.2503 0.2472 0.1826 0.1800 0.1690 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22826096 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403774.17911889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02895718 PAW double counting = 61471.02504102 -59849.24571087 entropy T*S EENTRO = -0.00054000 eigenvalues EBANDS = -2591.71796763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53505487 eV energy without entropy = -416.53451487 energy(sigma->0) = -416.53487487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.6738954E-01 (-0.1587895E-03) number of electron 674.0000010 magnetization 0.2203841 augmentation part 200.2256195 magnetization 0.1737773 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.108239 electrons x Angstroem Tr[quadrupol] -14339.028439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction 4.797437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25299E-01 rms(broyden)= 0.25298E-01 rms(prec ) = 0.28492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 23.2020 8.2302 2.6031 2.6031 1.9432 1.9432 1.9511 1.3962 1.3962 1.4595 1.4595 1.0243 1.0243 0.8198 0.8198 0.7436 0.7436 0.6547 0.6547 0.6482 0.6305 0.6305 0.4869 0.1124 0.3940 0.3628 0.2767 0.2767 0.3274 0.3037 0.2965 0.2736 0.2017 0.2101 0.2353 0.2533 0.2473 0.2473 0.1826 0.1800 0.1690 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.44942115 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403771.72127607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94476467 PAW double counting = 61472.22283408 -59850.46902642 entropy T*S EENTRO = -0.00080859 eigenvalues EBANDS = -2593.35437659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60244441 eV energy without entropy = -416.60163582 energy(sigma->0) = -416.60217488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11339 total energy-change (2. order) :-0.1129849E+00 (-0.1789870E-03) number of electron 674.0000010 magnetization 0.0531791 augmentation part 200.2237664 magnetization 0.0234488 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.092750 electrons x Angstroem Tr[quadrupol] -14338.935861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 3.834183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19242E-01 rms(broyden)= 0.19241E-01 rms(prec ) = 0.24597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 23.3816 9.9526 2.6375 2.6375 1.9417 1.9417 1.9661 1.9661 1.4002 1.4002 1.3430 1.0407 1.0407 0.8287 0.8287 0.7850 0.7850 0.6534 0.6534 0.6297 0.6297 0.6167 0.4976 0.4976 0.1124 0.3851 0.3633 0.2767 0.2767 0.3238 0.3040 0.2965 0.2731 0.2017 0.2101 0.2353 0.2528 0.2474 0.2474 0.1826 0.1800 0.1690 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.48625852 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403770.49674473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83835696 PAW double counting = 61474.89920207 -59853.14811030 entropy T*S EENTRO = -0.00087291 eigenvalues EBANDS = -2593.61954224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71542927 eV energy without entropy = -416.71455636 energy(sigma->0) = -416.71513830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10829 total energy-change (2. order) :-0.6213435E-01 (-0.7392951E-04) number of electron 674.0000010 magnetization -0.0250571 augmentation part 200.2263525 magnetization -0.0296492 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.085396 electrons x Angstroem Tr[quadrupol] -14338.890619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction 3.275398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10979E-01 rms(broyden)= 0.10978E-01 rms(prec ) = 0.13392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 23.4625 10.7467 2.6600 2.6600 1.9432 1.9432 2.0039 2.0039 1.4038 1.4038 1.2953 1.0405 1.0405 0.8174 0.8174 0.8367 0.8367 0.6532 0.6532 0.6357 0.6357 0.6267 0.6267 0.5050 0.1124 0.3860 0.3690 0.2767 0.2767 0.3380 0.3126 0.3086 0.2912 0.2017 0.2101 0.2719 0.2353 0.2530 0.2476 0.2468 0.1826 0.1800 0.1690 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92751132 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403769.67930652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77734054 PAW double counting = 61475.44604717 -59853.70327138 entropy T*S EENTRO = -0.00084046 eigenvalues EBANDS = -2593.87106765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77756362 eV energy without entropy = -416.77672316 energy(sigma->0) = -416.77728346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.1202413E-01 (-0.2276460E-04) number of electron 674.0000010 magnetization -0.0589826 augmentation part 200.2287039 magnetization -0.0486479 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.082352 electrons x Angstroem Tr[quadrupol] -14338.897141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction 3.158621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85456E-02 rms(broyden)= 0.85453E-02 rms(prec ) = 0.90661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5198 23.6639 10.7333 2.7104 1.7018 1.7018 1.7421 1.7421 1.5832 1.5832 1.0677 1.0677 0.9250 0.9250 0.7718 0.7718 0.6182 0.6182 0.5311 0.5311 0.5559 0.4093 0.4093 0.3626 0.3405 0.3094 0.3094 0.2999 0.1634 0.1716 0.1690 0.1800 0.1843 0.2007 0.2097 0.2704 0.2704 0.2397 0.2497 0.2497 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.81074970 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403769.77366646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76392611 PAW double counting = 61475.21321863 -59853.48727127 entropy T*S EENTRO = -0.00076808 eigenvalues EBANDS = -2593.64179973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78958775 eV energy without entropy = -416.78881967 energy(sigma->0) = -416.78933172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10144 total energy-change (2. order) :-0.4070388E-04 (-0.1044801E-04) number of electron 674.0000010 magnetization 0.0015634 augmentation part 200.2302953 magnetization 0.0219631 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.078322 electrons x Angstroem Tr[quadrupol] -14338.925996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 3.004055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72121E-02 rms(broyden)= 0.72119E-02 rms(prec ) = 0.78408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 23.3409 11.2309 2.7165 2.1951 1.7017 1.7017 1.5606 1.5606 1.3342 1.3342 1.3470 0.9102 0.9102 0.7669 0.7669 0.5656 0.5656 0.5982 0.5982 0.5815 0.4734 0.4397 0.3964 0.3629 0.1658 0.1692 0.1742 0.1799 0.1901 0.1901 0.3197 0.3065 0.3065 0.3031 0.2094 0.2715 0.2392 0.2577 0.2493 0.2493 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.65620279 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403770.69011034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76426815 PAW double counting = 61475.47803961 -59853.77746017 entropy T*S EENTRO = -0.00079178 eigenvalues EBANDS = -2592.54580007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78962845 eV energy without entropy = -416.78883667 energy(sigma->0) = -416.78936452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9895 total energy-change (2. order) :-0.2728697E-02 (-0.8930339E-05) number of electron 674.0000010 magnetization 0.0263226 augmentation part 200.2290026 magnetization 0.0331998 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.072850 electrons x Angstroem Tr[quadrupol] -14338.945057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 2.576841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48598E-02 rms(broyden)= 0.48596E-02 rms(prec ) = 0.63283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 23.1993 11.6552 2.7916 1.7148 1.7148 2.1626 1.5967 1.5967 1.5642 1.5642 1.0007 1.0007 0.7904 0.7904 0.8757 0.8757 0.6045 0.6045 0.5389 0.5389 0.5699 0.4758 0.3984 0.3643 0.3629 0.1651 0.1692 0.1718 0.1799 0.1852 0.1980 0.2096 0.3180 0.3062 0.3062 0.2999 0.2377 0.2534 0.2534 0.2469 0.2469 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.22901311 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403771.96394510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76836626 PAW double counting = 61476.01111992 -59854.32078367 entropy T*S EENTRO = -0.00085932 eigenvalues EBANDS = -2590.84129170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79235715 eV energy without entropy = -416.79149783 energy(sigma->0) = -416.79207071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8535 total energy-change (2. order) :-0.2495282E-02 (-0.5464775E-05) number of electron 674.0000010 magnetization 0.0112491 augmentation part 200.2276279 magnetization 0.0094300 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.069697 electrons x Angstroem Tr[quadrupol] -14338.969059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 2.465307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30198E-02 rms(broyden)= 0.30195E-02 rms(prec ) = 0.34855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 23.2018 11.7846 2.8403 1.7262 1.7262 1.9594 1.9594 1.7000 1.3934 1.3934 1.1680 1.1680 0.9740 0.9740 0.7795 0.7795 0.5791 0.5791 0.6015 0.6015 0.5403 0.5403 0.4293 0.1278 0.3983 0.3630 0.3373 0.1669 0.1689 0.1800 0.1829 0.2012 0.2097 0.3102 0.3102 0.3053 0.2981 0.2728 0.2376 0.2520 0.2443 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11749193 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403773.01184652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77272008 PAW double counting = 61475.17186557 -59853.47962355 entropy T*S EENTRO = -0.00086293 eigenvalues EBANDS = -2589.69062036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79485243 eV energy without entropy = -416.79398950 energy(sigma->0) = -416.79456479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8016 total energy-change (2. order) :-0.1752045E-02 (-0.3719797E-05) number of electron 674.0000010 magnetization 0.0031447 augmentation part 200.2271519 magnetization 0.0027246 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.065517 electrons x Angstroem Tr[quadrupol] -14338.986379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 2.121958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22555E-02 rms(broyden)= 0.22552E-02 rms(prec ) = 0.26431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 23.2065 11.8740 2.9128 2.2872 2.2872 1.7126 1.7126 1.4675 1.4675 1.5130 1.5130 1.0430 1.0430 0.7808 0.7808 0.8051 0.5833 0.5833 0.6334 0.6334 0.5996 0.5996 0.4516 0.3970 0.3970 0.1451 0.3632 0.1672 0.1688 0.1799 0.1831 0.1995 0.2095 0.3214 0.3134 0.2987 0.3057 0.3057 0.2718 0.2382 0.2441 0.2512 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.77415936 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403774.10226659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77650748 PAW double counting = 61473.99078870 -59852.29933538 entropy T*S EENTRO = -0.00087325 eigenvalues EBANDS = -2588.26160814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79660447 eV energy without entropy = -416.79573122 energy(sigma->0) = -416.79631339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) :-0.1033615E-02 (-0.1965779E-05) number of electron 674.0000010 magnetization 0.0187412 augmentation part 200.2270674 magnetization 0.0202111 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.062139 electrons x Angstroem Tr[quadrupol] -14338.996580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 1.827157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24512E-02 rms(broyden)= 0.24509E-02 rms(prec ) = 0.30727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 15.0996 11.8340 2.6855 1.5326 1.5326 2.0557 2.0557 1.7273 1.7273 0.9643 0.9643 0.9211 0.9211 0.6978 0.6978 0.6794 0.5767 0.5767 0.5032 0.4618 0.4618 0.1038 0.4209 0.3855 0.3617 0.3268 0.1668 0.1688 0.1827 0.1799 0.2119 0.3061 0.2939 0.2889 0.2757 0.2618 0.2332 0.2475 0.2475 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47937131 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403774.91371458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77865731 PAW double counting = 61473.25971060 -59851.57044066 entropy T*S EENTRO = -0.00088088 eigenvalues EBANDS = -2587.15636455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79763809 eV energy without entropy = -416.79675721 energy(sigma->0) = -416.79734446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6921 total energy-change (2. order) :-0.5787943E-03 (-0.1514227E-05) number of electron 674.0000010 magnetization -0.0004734 augmentation part 200.2265845 magnetization -0.0019504 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.059912 electrons x Angstroem Tr[quadrupol] -14339.003851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 1.582920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14221E-02 rms(broyden)= 0.14216E-02 rms(prec ) = 0.16608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 15.6873 11.9192 2.6819 2.5519 2.0599 1.4947 1.4947 1.7211 1.7211 1.0088 1.0088 0.9880 0.9880 0.6895 0.6895 0.6996 0.6746 0.5651 0.5651 0.4958 0.4958 0.1034 0.4081 0.4081 0.3744 0.3330 0.1668 0.1688 0.1827 0.1799 0.2120 0.3200 0.3056 0.2915 0.2332 0.2758 0.2609 0.2694 0.2476 0.2476 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23514252 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403775.63102552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78162173 PAW double counting = 61472.96839937 -59851.27847101 entropy T*S EENTRO = -0.00087351 eigenvalues EBANDS = -2586.19903383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79821688 eV energy without entropy = -416.79734337 energy(sigma->0) = -416.79792571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6729 total energy-change (2. order) :-0.9600995E-03 (-0.8715528E-06) number of electron 674.0000010 magnetization -0.0155568 augmentation part 200.2267473 magnetization -0.0136091 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.058251 electrons x Angstroem Tr[quadrupol] -14338.991273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction 1.191444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10310E-02 rms(broyden)= 0.10304E-02 rms(prec ) = 0.11962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 15.7495 11.9342 2.7233 2.7233 2.0763 1.4753 1.4753 1.6874 1.6874 1.3155 1.0204 1.0204 0.8359 0.8359 0.6825 0.6825 0.6869 0.5959 0.5959 0.4863 0.4863 0.1061 0.4150 0.4150 0.4044 0.3762 0.1667 0.1688 0.1826 0.1799 0.3326 0.2120 0.3126 0.3027 0.2919 0.2758 0.2330 0.2645 0.2601 0.2436 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84367168 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403775.92098032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78152222 PAW double counting = 61472.44515297 -59850.75531724 entropy T*S EENTRO = -0.00086601 eigenvalues EBANDS = -2585.51838364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79917698 eV energy without entropy = -416.79831098 energy(sigma->0) = -416.79888831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6428 total energy-change (2. order) :-0.5181982E-03 (-0.3897341E-06) number of electron 674.0000010 magnetization -0.0172390 augmentation part 200.2268061 magnetization -0.0123721 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.057471 electrons x Angstroem Tr[quadrupol] -14338.975272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction 0.832536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12517E-02 rms(broyden)= 0.12512E-02 rms(prec ) = 0.14079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 15.7628 11.9717 3.0699 2.6958 2.0328 1.5123 1.5123 1.7152 1.7152 1.5968 1.0028 1.0028 0.9256 0.9256 0.6908 0.6908 0.6872 0.6318 0.5700 0.5700 0.4891 0.4891 0.1031 0.4172 0.4172 0.3757 0.1668 0.1688 0.1826 0.1799 0.3414 0.3291 0.2122 0.3054 0.2989 0.2859 0.2765 0.2321 0.2613 0.2547 0.2433 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48476660 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403776.06433821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78151193 PAW double counting = 61472.29793868 -59850.60804578 entropy T*S EENTRO = -0.00086259 eigenvalues EBANDS = -2585.01668915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79969518 eV energy without entropy = -416.79883259 energy(sigma->0) = -416.79940765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5137 total energy-change (2. order) :-0.3816846E-03 (-0.2888247E-06) number of electron 674.0000010 magnetization -0.0129988 augmentation part 200.2267263 magnetization -0.0079711 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.055211 electrons x Angstroem Tr[quadrupol] -14339.084736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 2.941279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20155E-02 rms(broyden)= 0.20152E-02 rms(prec ) = 0.27519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 15.7934 11.9920 3.4061 2.6780 1.4711 1.4711 1.9271 1.7418 1.7418 1.7778 1.0447 1.0447 0.9810 0.9810 0.6906 0.6906 0.7000 0.7000 0.5666 0.5666 0.0586 0.5060 0.4781 0.4781 0.4228 0.3708 0.3690 0.1667 0.1689 0.1799 0.1824 0.3346 0.2124 0.3132 0.3038 0.2320 0.2924 0.2822 0.2766 0.2613 0.2432 0.2515 0.2482 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.59351710 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403776.25136384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78200527 PAW double counting = 61472.32860636 -59850.63893164 entropy T*S EENTRO = -0.00086662 eigenvalues EBANDS = -2586.93906685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80007687 eV energy without entropy = -416.79921025 energy(sigma->0) = -416.79978799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4898 total energy-change (2. order) :-0.1897129E-03 (-0.2191898E-06) number of electron 674.0000010 magnetization -0.0119123 augmentation part 200.2266487 magnetization -0.0081015 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.053629 electrons x Angstroem Tr[quadrupol] -14339.134339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 3.817079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19044E-02 rms(broyden)= 0.19041E-02 rms(prec ) = 0.27406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 11.0168 11.0168 3.5155 2.6217 1.7268 1.7268 2.0219 1.4362 1.2982 0.8239 0.8239 0.8776 0.8673 0.8673 0.7515 0.7515 0.6288 0.6288 0.5278 0.5278 0.0658 0.4646 0.4064 0.3686 0.1667 0.1689 0.1796 0.1828 0.3392 0.3278 0.3130 0.3055 0.2877 0.2831 0.2346 0.2680 0.2530 0.2432 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.46932213 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403776.37687128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78241816 PAW double counting = 61472.36056777 -59850.67129591 entropy T*S EENTRO = -0.00086852 eigenvalues EBANDS = -2587.68956229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80026658 eV energy without entropy = -416.79939806 energy(sigma->0) = -416.79997707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4456 total energy-change (2. order) : 0.1796371E-03 (-0.8598993E-07) number of electron 674.0000010 magnetization -0.0099642 augmentation part 200.2266646 magnetization -0.0057685 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.053159 electrons x Angstroem Tr[quadrupol] -14339.156423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 4.100853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17289E-02 rms(broyden)= 0.17286E-02 rms(prec ) = 0.24002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 11.4333 10.3355 3.8744 2.6170 1.7269 1.7269 2.0088 1.4343 1.3524 0.8565 0.8565 0.7447 0.7447 0.8809 0.8809 0.8437 0.6578 0.6578 0.5484 0.5484 0.0832 0.4913 0.4030 0.1667 0.1689 0.1796 0.1829 0.3650 0.3346 0.3270 0.3270 0.2204 0.3072 0.2991 0.2839 0.2680 0.2388 0.2536 0.2536 0.2458 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.75309768 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403776.53154919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78307297 PAW double counting = 61472.31937775 -59850.63177452 entropy T*S EENTRO = -0.00086589 eigenvalues EBANDS = -2587.81746909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80008694 eV energy without entropy = -416.79922105 energy(sigma->0) = -416.79979831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4115 total energy-change (2. order) :-0.9633613E-04 (-0.7969676E-07) number of electron 674.0000010 magnetization -0.0121814 augmentation part 200.2266431 magnetization -0.0085915 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.053074 electrons x Angstroem Tr[quadrupol] -14339.166693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 4.252626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81367E-03 rms(broyden)= 0.81291E-03 rms(prec ) = 0.95666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 11.4382 10.5483 4.0764 2.6171 1.7815 1.7815 1.9974 1.6049 1.4439 0.7957 0.7957 0.9828 0.9828 0.6791 0.6791 0.7778 0.7293 0.7293 0.0613 0.5558 0.5558 0.5303 0.4923 0.4106 0.3712 0.1665 0.1690 0.1826 0.1796 0.2001 0.3390 0.3214 0.3099 0.3099 0.2898 0.2819 0.2679 0.2375 0.2448 0.2526 0.2498 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.90487039 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403776.62201382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78332477 PAW double counting = 61472.28441294 -59850.59652167 entropy T*S EENTRO = -0.00086520 eigenvalues EBANDS = -2587.87941405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80018328 eV energy without entropy = -416.79931808 energy(sigma->0) = -416.79989488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) :-0.1519340E-03 (-0.1529261E-06) number of electron 674.0000010 magnetization -0.0074150 augmentation part 200.2267067 magnetization -0.0034344 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.053474 electrons x Angstroem Tr[quadrupol] -14339.166803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 4.284653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10708E-02 rms(broyden)= 0.10702E-02 rms(prec ) = 0.14169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 11.1632 11.1632 4.0465 2.6164 1.7147 1.7147 2.0266 1.8590 1.4309 1.1489 0.8532 0.8532 0.9788 0.7902 0.7902 0.6750 0.6750 0.0464 0.6255 0.6255 0.5584 0.5584 0.4959 0.4209 0.3786 0.1666 0.1690 0.1852 0.1800 0.1800 0.3498 0.2297 0.3146 0.3146 0.3161 0.2943 0.2943 0.2824 0.2664 0.2449 0.2475 0.2510 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.93689654 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403776.64078262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78319245 PAW double counting = 61472.29586546 -59850.60763836 entropy T*S EENTRO = -0.00086252 eigenvalues EBANDS = -2587.89302952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80033521 eV energy without entropy = -416.79947269 energy(sigma->0) = -416.80004771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2851 total energy-change (2. order) :-0.4224435E-04 (-0.2163725E-07) number of electron 674.0000010 magnetization -0.0041945 augmentation part 200.2266754 magnetization -0.0014842 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.053621 electrons x Angstroem Tr[quadrupol] -14339.156561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 4.136452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85359E-03 rms(broyden)= 0.85292E-03 rms(prec ) = 0.11567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 11.3062 11.3062 4.0180 2.5780 1.7984 1.7984 2.1181 1.9440 1.4314 1.1117 0.8830 0.8830 0.9669 0.7075 0.7075 0.7830 0.7830 0.0476 0.5699 0.5699 0.6368 0.5567 0.5567 0.4974 0.4093 0.3884 0.3445 0.3445 0.1665 0.1690 0.1843 0.1797 0.1797 0.2229 0.3048 0.3048 0.2959 0.2824 0.2775 0.2654 0.2447 0.2517 0.2489 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.78869537 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403776.64549651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78324410 PAW double counting = 61472.36866441 -59850.68012849 entropy T*S EENTRO = -0.00086333 eigenvalues EBANDS = -2587.74051637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80037746 eV energy without entropy = -416.79951412 energy(sigma->0) = -416.80008968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2713 total energy-change (2. order) :-0.6425726E-05 (-0.1726066E-07) number of electron 674.0000010 magnetization -0.0041945 augmentation part 200.2266754 magnetization -0.0014842 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.053522 electrons x Angstroem Tr[quadrupol] -14339.154794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 4.128838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.78108106 Ewald energy TEWEN = 353911.37539004 -Hartree energ DENC = -403776.64554153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78323114 PAW double counting = 61472.39103648 -59850.70229353 entropy T*S EENTRO = -0.00086600 eigenvalues EBANDS = -2587.73305485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80038388 eV energy without entropy = -416.79951788 energy(sigma->0) = -416.80009522 -------------------------------------------------------------------------------------------------------- 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 -73.9486 2 -73.9387 3 -73.9430 4 -73.9537 5 -73.9467 6 -73.9509 7 -73.9465 8 -73.9482 9 -73.9590 10 -73.9382 11 -73.9489 12 -73.9365 13 -73.9547 14 -73.9496 15 -73.9534 16 -73.9422 17 -74.4625 18 -74.4747 19 -74.4565 20 -74.4618 21 -74.4613 22 -74.4695 23 -74.4544 24 -74.4756 25 -74.4629 26 -74.4611 27 -74.4674 28 -74.4616 29 -74.4739 30 -74.4702 31 -74.4705 32 -74.4697 33 -74.4763 34 -74.4599 35 -74.4877 36 -74.4662 37 -74.4613 38 -74.4531 39 -74.4645 40 -74.4662 41 -74.4588 42 -74.4578 43 -74.4639 44 -74.4570 45 -74.4466 46 -74.4634 47 -74.4922 48 -74.4550 49 -73.9462 50 -73.9389 51 -73.9827 52 -73.9530 53 -74.0281 54 -73.9155 55 -73.9604 56 -73.9512 57 -73.9512 58 -73.9453 59 -73.9455 60 -73.9522 61 -73.9547 62 -73.9826 63 -73.9264 64 -73.9530 65 -40.6463 66 -39.7942 67 -39.6797 68 -40.2177 69 -76.4520 70 -76.4325 71 -76.5439 72 -76.0269 73 -94.9431 E-fermi : -0.2979 XC(G=0): -5.1177 alpha+bet : -5.3777 Fermi energy: -0.2978838182 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2482 1.00000 2 -21.0233 1.00000 3 -20.8802 1.00000 4 -20.1863 1.00000 5 -12.4412 1.00000 6 -9.8944 1.00000 7 -9.5381 1.00000 8 -8.7472 1.00000 9 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| | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71857 E6 (eV) : -19.9446 E8 (eV) : -17.7739 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389386.81129388842.58545************ -350.72733 -214.10629 -34.26119 Hartree399624.24371399212.33478************ -241.80146 -170.81948 10.62349 E(xc) -2991.12884 -2991.45846 -3009.34505 -0.43805 -0.20553 -0.22977 Local ************************807230.47979 570.91234 382.66148 17.07244 n-local 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-.183E+02 0.566E-03 0.370E-03 -.347E-02 ----------------------------------------------------------------------------------------------- -.602E+02 -.161E+02 0.174E+02 0.227E-12 0.284E-13 0.218E-10 0.602E+02 0.161E+02 -.182E+02 0.121E-02 0.899E-03 0.784E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00081 6.36597 0.02071 0.001338 -0.002954 -0.002809 9.61781 8.76683 0.01676 0.002003 -0.001385 0.006750 8.23168 6.36688 0.02233 -0.000298 -0.001978 -0.012065 6.84374 8.76694 0.02934 0.001088 -0.001398 -0.004350 12.38544 3.96450 0.02137 0.004015 -0.000729 -0.001117 11.00268 1.56225 0.03140 0.001389 -0.000158 0.000347 9.61708 3.96465 0.02462 -0.000248 -0.001508 -0.009557 2.68738 1.56468 0.01953 -0.000241 0.002050 -0.006346 15.15928 8.76649 0.03398 0.003701 -0.001568 0.002626 13.77104 6.36775 0.01783 0.004132 -0.002233 -0.000863 12.38609 8.76623 0.02380 0.002802 0.000250 0.006736 5.45826 6.36668 0.01881 0.003220 -0.003603 -0.005794 8.23008 1.56263 0.02761 0.001104 0.002360 -0.002200 6.84624 3.96375 0.02230 -0.000533 0.001798 -0.002408 5.45918 1.56309 0.02524 0.001233 -0.000760 -0.005440 4.07230 3.96404 0.01610 0.002396 0.001443 -0.008389 12.38636 7.16074 2.31805 0.002728 -0.003298 -0.006810 11.00177 4.75687 2.31950 0.000562 -0.004075 -0.013597 9.61700 7.16391 2.31587 -0.004623 -0.001956 -0.006922 13.77201 4.75958 2.30664 0.003979 -0.002428 -0.001946 11.00208 9.56022 2.32399 0.000248 0.001222 -0.002185 4.07443 2.35963 2.31637 -0.008960 -0.001916 -0.022126 8.23346 9.56449 2.31574 -0.005718 0.000329 -0.008557 12.39038 2.35529 2.32135 0.001344 0.003445 -0.000321 8.23083 4.75987 2.31526 -0.005843 0.001947 -0.002181 6.84204 7.16040 2.31788 0.002841 -0.000728 0.000892 5.45741 4.75810 2.30835 -0.000171 0.003362 -0.006643 15.15954 7.15820 2.31993 0.003652 -0.000443 -0.001914 9.61833 2.35411 2.32310 0.001140 0.002904 -0.004392 13.77205 9.55973 2.32784 0.004693 -0.001926 -0.003634 6.84461 2.35792 2.32217 -0.001763 0.000138 -0.010301 16.54593 9.55243 2.33803 0.001503 -0.003132 -0.001892 5.45962 3.14980 4.57101 -0.002375 -0.002553 -0.020618 4.06733 5.55034 4.55456 0.006464 0.004986 0.013648 2.67937 3.14981 4.56883 -0.003625 0.001095 -0.003471 12.38188 5.54911 4.56839 0.000348 -0.001020 -0.009535 6.84541 0.75471 4.58674 0.002013 0.003686 -0.007110 11.00042 7.95497 4.58142 0.000511 -0.001474 -0.009682 4.07092 0.75672 4.58111 -0.001583 -0.006527 -0.007536 13.77224 7.96019 4.57826 -0.001300 -0.004547 0.000176 9.61919 5.55133 4.56921 -0.022506 0.006130 0.020109 8.23998 3.14939 4.57294 -0.010611 0.006495 0.005626 6.84274 5.55339 4.56155 0.002813 0.000160 0.036581 11.00161 3.14463 4.58207 -0.014690 0.015255 0.006837 8.22920 7.96744 4.56662 0.002685 -0.043004 0.034738 1.29743 0.75153 4.58736 -0.003218 -0.002927 -0.012198 5.45781 7.94466 4.59936 -0.000605 -0.017579 0.016093 9.61751 0.74952 4.59241 -0.003750 0.001029 -0.004957 6.84955 3.93262 6.84791 0.004607 -0.007142 -0.000416 5.45392 1.54081 6.88380 0.015560 0.016739 -0.021938 4.04809 3.92984 6.83308 0.023837 -0.023369 -0.028318 8.22911 1.54437 6.89090 -0.004301 0.008325 -0.017170 5.45123 6.33817 6.86593 -0.000068 -0.024346 0.021939 15.15120 8.75094 6.89442 -0.000383 -0.001580 -0.014090 13.75074 6.35480 6.84087 -0.005750 -0.004323 -0.007377 12.38220 8.75217 6.88666 -0.004805 0.006942 -0.017743 2.67684 1.54143 6.88359 0.001753 -0.005222 -0.020776 12.37541 3.94639 6.87709 -0.011829 -0.002272 -0.020413 10.99631 1.54582 6.89422 -0.010838 0.009750 -0.027879 9.61839 3.94606 6.88472 -0.032332 0.011380 0.029499 9.61382 8.75313 6.88087 -0.014643 -0.027094 -0.026014 8.24071 6.35909 6.84211 -0.015685 -0.042672 0.044678 6.84518 8.75339 6.88797 0.004900 -0.029282 -0.025539 10.99910 6.35172 6.87899 -0.020044 -0.011909 -0.024320 8.40707 3.47558 9.62700 0.109789 -0.684328 -1.463778 8.16200 5.29055 8.83185 0.386032 -0.402051 0.537848 5.51778 4.87708 9.61480 0.130587 -0.001100 0.280951 4.73121 6.20766 9.59811 -0.086916 0.219390 0.234466 7.76622 5.40138 9.76629 -0.590373 1.213709 0.258800 4.76044 5.32928 9.18701 -0.131579 0.082610 -0.278397 8.59951 3.27791 10.54758 -0.762795 0.170410 1.506569 6.31730 4.47258 11.39167 -0.023526 -0.819129 0.125644 7.75565 4.59320 11.20662 1.065515 0.404286 -0.967517 ----------------------------------------------------------------------------------- total drift: -0.000406 -0.000101 -0.004593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5189528579 eV energy without entropy= -454.5180868597 energy(sigma->0) = -454.51866419 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.197 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.197 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.807 50 0.375 0.214 7.204 7.792 51 0.368 0.213 7.211 7.792 52 0.375 0.215 7.202 7.792 53 0.360 0.216 7.202 7.778 54 0.374 0.212 7.207 7.793 55 0.376 0.214 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 0.218 7.206 7.800 61 0.376 0.215 7.202 7.792 62 0.381 0.223 7.212 7.815 63 0.374 0.212 7.205 7.791 64 0.375 0.215 7.202 7.792 65 1.199 0.698 0.388 2.285 66 1.091 0.646 0.314 2.050 67 1.157 0.655 0.352 2.164 68 1.182 0.634 0.357 2.173 69 0.148 0.639 0.000 0.788 70 0.147 0.640 0.000 0.788 71 0.152 0.630 0.000 0.782 72 0.154 0.627 0.000 0.781 73 0.526 0.663 0.097 1.286 -------------------------------------------------- tot 29.44 21.43 462.35 513.22 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): 5599.496 User time (sec): 4580.418 System time (sec): 1019.078 Elapsed time (sec): 5603.712 Maximum memory used (kb): 213396. Average memory used (kb): N/A Minor page faults: 204275 Major page faults: 0 Voluntary context switches: 3030