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 2024.09.26 00:02:38 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 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 3 2.77 16 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 17 2.77 29 2.77 24 2.77 19 2.78 44 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 39 2.77 38 2.77 31 2.77 22 2.77 37 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 35 2.76 33 2.76 27 2.77 31 2.77 23 2.77 39 2.77 21 2.77 24 2.77 20 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.77 18 2.77 42 2.77 31 2.77 27 2.77 29 2.77 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 26 2.77 28 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.994 0.746 0.080- 34 2.76 32 2.77 26 2.77 40 2.77 20 2.77 17 2.77 30 2.77 27 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 32 2.77 31 2.77 18 2.77 24 2.77 25 2.77 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.77 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 24 2.78 23 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.78 42 2.78 35 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.76 27 2.76 36 2.77 35 2.77 33 2.78 47 2.78 40 2.78 43 2.78 53 2.79 55 2.80 51 2.80 35 0.078 0.328 0.157- 24 2.76 44 2.76 51 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 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 44 2.77 55 2.77 38 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 42 2.77 21 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 21 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77 38 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 2.77 45 2.77 40 2.77 46 2.77 34 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.829 0.078 0.158- 42 2.76 44 2.76 40 2.76 32 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.74 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 60 2.79 51 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.75 57 2.76 35 2.76 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 49 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 34 2.79 51 2.79 62 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.78 58 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 62 2.80 42 2.80 41 2.80 61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.664 0.235- 66 2.31 61 2.75 64 2.75 41 2.76 63 2.76 45 2.76 43 2.79 53 2.80 60 2.80 49 2.82 63 0.161 0.912 0.237- 57 2.76 59 2.76 62 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80 45 2.82 64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.563 0.376 0.323- 71 1.54 69 1.55 66 1.80 66 0.451 0.554 0.305- 69 0.72 65 1.80 62 2.31 49 2.74 67 0.246 0.504 0.328- 70 0.92 68 1.54 68 0.104 0.640 0.327- 70 0.92 67 1.54 69 0.438 0.527 0.326- 66 0.72 65 1.55 70 0.154 0.547 0.320- 67 0.92 68 0.92 71 0.593 0.373 0.375- 65 1.54 72 0.340 0.490 0.394- 73 1.20 73 0.464 0.441 0.395- 72 1.20 ----------------------------------------------------------------------------- | | | 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 !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660779360 0.663093400 0.000693290 0.411000020 0.913083150 0.000511160 0.410999030 0.663168880 0.000736460 0.160801490 0.913142930 0.000906710 0.910762250 0.412949880 0.000743150 0.911166120 0.162744280 0.001043310 0.661070920 0.412948740 0.000817300 0.161078960 0.163008110 0.000736000 0.910814450 0.913061860 0.001032620 0.910542800 0.663210770 0.000578500 0.660784620 0.912981970 0.000742250 0.160774200 0.663159080 0.000576370 0.661064690 0.162686310 0.000912190 0.411196520 0.412801780 0.000701220 0.411046450 0.162827860 0.000918900 0.160963780 0.412833020 0.000647050 0.744393330 0.745901490 0.079776300 0.744822380 0.495559510 0.079783670 0.494556530 0.746187640 0.079659760 0.994402550 0.495791850 0.079418710 0.494661850 0.995785250 0.079941250 0.244907510 0.246037670 0.079965600 0.244657240 0.996388220 0.079640080 0.995130220 0.245556570 0.079919980 0.494774950 0.495693700 0.079568620 0.244316260 0.745899400 0.079565790 0.244675290 0.495557240 0.079372770 0.994496460 0.745708680 0.079693080 0.744992540 0.245334330 0.079883900 0.744372690 0.995772340 0.080071950 0.494640720 0.245761330 0.079948210 0.994828730 0.995364640 0.080296520 0.328628290 0.328560290 0.157673500 0.077769670 0.578363180 0.156733980 0.077928350 0.328359040 0.157483050 0.827993290 0.578145420 0.157323980 0.578081530 0.078731970 0.157926500 0.577998110 0.828759890 0.157734970 0.327889800 0.079144440 0.157784340 0.827740130 0.829405650 0.157533790 0.578832200 0.578463760 0.157152850 0.579474340 0.328059770 0.157234840 0.328147910 0.578965060 0.156667090 0.829304340 0.327390550 0.157581960 0.327058070 0.830647700 0.156986550 0.077993080 0.078827690 0.157932660 0.078194520 0.828550900 0.157895630 0.828511450 0.078404410 0.158028350 0.412308930 0.410292490 0.235244060 0.411643670 0.160541210 0.237090910 0.159614830 0.410776910 0.235665440 0.662062120 0.160890300 0.236969030 0.161190150 0.662042040 0.235488790 0.910954860 0.911871730 0.237236240 0.909509780 0.662457490 0.235504690 0.661228480 0.911840300 0.237090240 0.161200680 0.161111050 0.237098520 0.910974470 0.411440400 0.236816910 0.911601750 0.161273760 0.237339130 0.663444960 0.411376700 0.236150240 0.411343750 0.912407430 0.236929090 0.412065270 0.664464290 0.234700040 0.161438310 0.912394100 0.237059350 0.661501590 0.662042740 0.236894530 0.563066650 0.376246990 0.323044920 0.450535990 0.553930140 0.305164250 0.245991360 0.503522680 0.328391200 0.104346940 0.639538310 0.327477520 0.437801750 0.526718700 0.325752890 0.153919040 0.546573700 0.319513210 0.592929060 0.372994260 0.374787150 0.340407550 0.489998130 0.394423640 0.464062210 0.440791960 0.395472690 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66077936 0.66309340 0.00069329 0.41100002 0.91308315 0.00051116 0.41099903 0.66316888 0.00073646 0.16080149 0.91314293 0.00090671 0.91076225 0.41294988 0.00074315 0.91116612 0.16274428 0.00104331 0.66107092 0.41294874 0.00081730 0.16107896 0.16300811 0.00073600 0.91081445 0.91306186 0.00103262 0.91054280 0.66321077 0.00057850 0.66078462 0.91298197 0.00074225 0.16077420 0.66315908 0.00057637 0.66106469 0.16268631 0.00091219 0.41119652 0.41280178 0.00070122 0.41104645 0.16282786 0.00091890 0.16096378 0.41283302 0.00064705 0.74439333 0.74590149 0.07977630 0.74482238 0.49555951 0.07978367 0.49455653 0.74618764 0.07965976 0.99440255 0.49579185 0.07941871 0.49466185 0.99578525 0.07994125 0.24490751 0.24603767 0.07996560 0.24465724 0.99638822 0.07964008 0.99513022 0.24555657 0.07991998 0.49477495 0.49569370 0.07956862 0.24431626 0.74589940 0.07956579 0.24467529 0.49555724 0.07937277 0.99449646 0.74570868 0.07969308 0.74499254 0.24533433 0.07988390 0.74437269 0.99577234 0.08007195 0.49464072 0.24576133 0.07994821 0.99482873 0.99536464 0.08029652 0.32862829 0.32856029 0.15767350 0.07776967 0.57836318 0.15673398 0.07792835 0.32835904 0.15748305 0.82799329 0.57814542 0.15732398 0.57808153 0.07873197 0.15792650 0.57799811 0.82875989 0.15773497 0.32788980 0.07914444 0.15778434 0.82774013 0.82940565 0.15753379 0.57883220 0.57846376 0.15715285 0.57947434 0.32805977 0.15723484 0.32814791 0.57896506 0.15666709 0.82930434 0.32739055 0.15758196 0.32705807 0.83064770 0.15698655 0.07799308 0.07882769 0.15793266 0.07819452 0.82855090 0.15789563 0.82851145 0.07840441 0.15802835 0.41230893 0.41029249 0.23524406 0.41164367 0.16054121 0.23709091 0.15961483 0.41077691 0.23566544 0.66206212 0.16089030 0.23696903 0.16119015 0.66204204 0.23548879 0.91095486 0.91187173 0.23723624 0.90950978 0.66245749 0.23550469 0.66122848 0.91184030 0.23709024 0.16120068 0.16111105 0.23709852 0.91097447 0.41144040 0.23681691 0.91160175 0.16127376 0.23733913 0.66344496 0.41137670 0.23615024 0.41134375 0.91240743 0.23692909 0.41206527 0.66446429 0.23470004 0.16143831 0.91239410 0.23705935 0.66150159 0.66204274 0.23689453 0.56306665 0.37624699 0.32304492 0.45053599 0.55393014 0.30516425 0.24599136 0.50352268 0.32839120 0.10434694 0.63953831 0.32747752 0.43780175 0.52671870 0.32575289 0.15391904 0.54657370 0.31951321 0.59292906 0.37299426 0.37478715 0.34040755 0.48999813 0.39442364 0.46406221 0.44079196 0.39547269 position of ions in cartesian coordinates (Angst): 11.00181858 6.36671540 0.02014175 9.61834573 8.76700108 0.01485043 8.23294771 6.36744013 0.02139594 6.84475129 8.76757506 0.02634211 12.38669574 3.96495330 0.02159030 11.00417139 1.56259513 0.03031067 9.61838687 3.96494235 0.02374454 2.68949333 1.56512830 0.02138258 15.15961982 8.76679667 0.03000010 13.77157124 6.36784234 0.01680682 12.38712148 8.76602960 0.02156415 5.45867596 6.36734603 0.01674494 8.23100074 1.56203852 0.02650132 6.84723997 3.96353131 0.02037213 5.45985844 1.56339762 0.02669626 4.07310803 3.96383126 0.01879836 12.38788065 7.16180029 2.31769394 11.00487945 4.75813266 2.31790805 9.61955154 7.16454777 2.31430817 13.77323755 4.76036348 2.30730508 11.00435088 9.56106830 2.32248613 4.07916214 2.36233964 2.32319356 8.23591755 9.56685774 2.31373642 12.39413860 2.35772034 2.32186819 8.23337272 4.75942109 2.31166033 6.84356510 7.16178022 2.31157811 5.45978659 4.75811087 2.30597042 15.15967996 7.15994902 2.31527619 9.61965543 2.35558649 2.32081997 13.77279817 9.56094435 2.32628328 6.84639714 2.35968635 2.32268834 16.54731893 9.55702980 2.33280758 5.46482592 3.15468358 4.58079548 4.06835136 5.55317511 4.55350016 2.68422539 3.15275127 4.57526245 12.38479772 5.55108428 4.57064108 6.84557821 0.75594787 4.58814574 11.00239498 7.95736823 4.58258134 4.07401428 0.75990822 4.58401565 13.77483927 7.96356852 4.57673657 9.62413858 5.55414084 4.56566935 8.24315614 3.14987782 4.56805135 6.84760611 5.55895409 4.55155685 11.00928633 3.14345228 4.57813603 8.23071308 7.97549411 4.56083793 1.30167869 0.75686693 4.58832471 5.45996454 7.95536161 4.58724890 9.62025363 0.75280279 4.59110473 6.84566302 3.93943827 6.83440735 5.45380383 1.54144227 6.88806280 4.04675442 3.94408945 6.84664946 8.23210305 1.54479407 6.88452189 5.45709530 6.35662073 6.84151735 15.15457910 8.75536959 6.89228499 13.75594249 6.36060969 6.84197928 12.38571372 8.75506781 6.88804333 2.68032657 1.54691361 6.88828389 12.38068088 3.95045997 6.88010244 11.00084942 1.54847587 6.89527419 9.63599309 3.94984835 6.86073407 9.61841081 8.76051313 6.88336154 8.25195004 6.37987805 6.81860226 6.84766054 8.76038514 6.88714590 11.00400159 6.35662745 6.88235749 8.32836914 3.61254916 9.38523411 8.06573059 5.31858039 8.86575752 5.51853374 4.83459133 9.54055644 4.70213209 6.14055035 9.51401183 7.77370212 5.05730876 9.46390717 4.73638837 5.24794726 9.28262942 8.64141932 3.58131796 10.88847069 6.49034385 4.70473487 11.45895809 7.58851867 4.23228004 11.48943552 -------------------------------------------------------------------------------------------------------- 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 4613 (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 : 9032 total energy-change (2. order) : 0.4254602E+04 (-0.2541833E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14398.551303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006215 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851848 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403943.91686062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.52280176 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00102519 eigenvalues EBANDS = 2442.40686066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4254.60155445 eV energy without entropy = 4254.60257964 energy(sigma->0) = 4254.60189618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4348126E+04 (-0.3950070E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14398.551303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006215 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851848 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403943.91686062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.52280176 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00212748 eigenvalues EBANDS = -1905.72192746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.52408100 eV energy without entropy = -93.52620848 energy(sigma->0) = -93.52479016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3250046E+03 (-0.3037159E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14398.551303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006215 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851848 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403943.91686062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.52280176 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00281589 eigenvalues EBANDS = -2230.72717761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.52864274 eV energy without entropy = -418.53145863 energy(sigma->0) = -418.52958137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.8398884E+01 (-0.8285298E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14398.551303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006215 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851848 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403943.91686062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.52280176 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00359734 eigenvalues EBANDS = -2239.12684260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.92752628 eV energy without entropy = -426.93112362 energy(sigma->0) = -426.92872539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.2918720E+00 (-0.2911382E+00) number of electron 674.0000009 magnetization 69.8394620 augmentation part 188.6920274 magnetization 54.0803286 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14398.551303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10924E+02 rms(broyden)= 0.10923E+02 rms(prec ) = 0.10994E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851848 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403943.91686062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.52280176 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00382650 eigenvalues EBANDS = -2239.41894375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.21939827 eV energy without entropy = -427.22322477 energy(sigma->0) = -427.22067377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9681 total energy-change (2. order) : 0.5460429E+02 (-0.1119673E+02) number of electron 674.0000010 magnetization 66.8734229 augmentation part 199.7742581 magnetization 49.2850625 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.505234 electrons x Angstroem Tr[quadrupol] -14388.100744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007468 eV added-field ion interaction 4.263864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75037E+01 rms(broyden)= 0.75029E+01 rms(prec ) = 0.79701E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 0.9807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.90870003 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403188.19083477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.02496073 PAW double counting = 52832.42123522 -51124.46631543 entropy T*S EENTRO = 0.01882265 eigenvalues EBANDS = -2862.41101055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.61510646 eV energy without entropy = -372.63392911 energy(sigma->0) = -372.62138068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11765 total energy-change (2. order) :-0.4762429E+03 (-0.5566654E+02) number of electron 674.0000008 magnetization 65.3034506 augmentation part 180.8648151 magnetization 47.3652804 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -7.142864 electrons x Angstroem Tr[quadrupol] -14410.745821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.492616 eV added-field ion interaction -124.216239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14739E+02 rms(broyden)= 0.14739E+02 rms(prec ) = 0.20010E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6745 1.1702 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1227.94344936 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -404132.80923691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30738943 PAW double counting = 57934.84566047 -56263.38455909 entropy T*S EENTRO = -0.00614204 eigenvalues EBANDS = -2214.83387390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.85797702 eV energy without entropy = -848.85183499 energy(sigma->0) = -848.85592968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10090 total energy-change (2. order) : 0.3383826E+03 (-0.1389838E+02) number of electron 674.0000009 magnetization 62.6358739 augmentation part 195.8854310 magnetization 50.1506616 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.697939 electrons x Angstroem Tr[quadrupol] -14404.985928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.212945 eV added-field ion interaction 87.166043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96197E+01 rms(broyden)= 0.96193E+01 rms(prec ) = 0.11067E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6721 1.5122 0.3446 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.60540173 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403767.91843849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99597176 PAW double counting = 60233.40285210 -58587.53560796 entropy T*S EENTRO = -0.01075270 eigenvalues EBANDS = -2429.09411807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -510.47535598 eV energy without entropy = -510.46460327 energy(sigma->0) = -510.47177174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.1178393E+03 (-0.7996539E+01) number of electron 674.0000010 magnetization 60.3768697 augmentation part 201.7057714 magnetization 47.8529519 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.286204 electrons x Angstroem Tr[quadrupol] -14379.605215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002396 eV added-field ion interaction 10.100719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51343E+01 rms(broyden)= 0.51341E+01 rms(prec ) = 0.64065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7242 1.7993 0.4925 0.4773 0.1275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.75062615 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403052.98191499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.44612376 PAW double counting = 63379.55098978 -61762.89546874 entropy T*S EENTRO = 0.00648567 eigenvalues EBANDS = -2924.59227945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.63610218 eV energy without entropy = -392.64258785 energy(sigma->0) = -392.63826407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10230 total energy-change (2. order) :-0.4803195E+01 (-0.5128081E+01) number of electron 674.0000009 magnetization 58.8087055 augmentation part 199.9982716 magnetization 44.7824723 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.965496 electrons x Angstroem Tr[quadrupol] -14395.503748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.113018 eV added-field ion interaction -63.501973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54491E+01 rms(broyden)= 0.54486E+01 rms(prec ) = 0.77264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6860 1.9724 0.6423 0.1336 0.3409 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.03731303 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403472.67511901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41050061 PAW double counting = 64178.83736690 -62556.18081424 entropy T*S EENTRO = -0.00609611 eigenvalues EBANDS = -2443.94178433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.43929750 eV energy without entropy = -397.43320139 energy(sigma->0) = -397.43726547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.2746596E+02 (-0.2472553E+01) number of electron 674.0000010 magnetization 56.8867783 augmentation part 200.8445485 magnetization 40.4877126 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.268237 electrons x Angstroem Tr[quadrupol] -14409.103386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002105 eV added-field ion interaction -8.666291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40974E+01 rms(broyden)= 0.40968E+01 rms(prec ) = 0.53498E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6945 2.2947 0.7206 0.4108 0.4108 0.1388 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.98390767 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403743.34403958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.39673449 PAW double counting = 64819.50491232 -63197.90819862 entropy T*S EENTRO = -0.01510977 eigenvalues EBANDS = -2204.67087734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.97333519 eV energy without entropy = -369.95822541 energy(sigma->0) = -369.96829860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10007 total energy-change (2. order) : 0.5428923E+01 (-0.9171854E+00) number of electron 674.0000010 magnetization 55.9693167 augmentation part 200.9041624 magnetization 41.6095183 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.516768 electrons x Angstroem Tr[quadrupol] -14401.576042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007813 eV added-field ion interaction 21.321449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27142E+01 rms(broyden)= 0.27140E+01 rms(prec ) = 0.32762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6541 2.1212 0.6887 0.6887 0.3655 0.3655 0.1367 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.96593968 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403580.93166532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79916682 PAW double counting = 65807.98928141 -64196.13087417 entropy T*S EENTRO = 0.01180550 eigenvalues EBANDS = -2377.32740132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.54441174 eV energy without entropy = -364.55621724 energy(sigma->0) = -364.54834691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.3334417E+01 (-0.2257610E+00) number of electron 674.0000010 magnetization 55.2008549 augmentation part 201.3087241 magnetization 39.3479416 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.673681 electrons x Angstroem Tr[quadrupol] -14396.892735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013277 eV added-field ion interaction 15.735516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19742E+01 rms(broyden)= 0.19741E+01 rms(prec ) = 0.24418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6067 2.1276 0.6466 0.6466 0.3694 0.3694 0.3561 0.1373 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.37454222 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403475.34979018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.17180895 PAW double counting = 65242.90861644 -63626.17445964 entropy T*S EENTRO = -0.01801020 eigenvalues EBANDS = -2480.20203805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.20999481 eV energy without entropy = -361.19198461 energy(sigma->0) = -361.20399141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) :-0.1572265E+01 (-0.1203008E+00) number of electron 674.0000010 magnetization 53.7433006 augmentation part 201.3045206 magnetization 38.1705957 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.656389 electrons x Angstroem Tr[quadrupol] -14393.822123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012605 eV added-field ion interaction 23.165284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13498E+01 rms(broyden)= 0.13497E+01 rms(prec ) = 0.14366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6102 2.1673 0.7156 0.7156 0.5140 0.3897 0.3897 0.1371 0.2078 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.80498355 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403414.56446614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.25742466 PAW double counting = 65260.89826803 -63644.04805106 entropy T*S EENTRO = -0.01691062 eigenvalues EBANDS = -2547.19284422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.78226014 eV energy without entropy = -362.76534952 energy(sigma->0) = -362.77662326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.5708144E+01 (-0.1316822E+00) number of electron 674.0000010 magnetization 51.4049849 augmentation part 201.2998084 magnetization 36.3406717 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.600247 electrons x Angstroem Tr[quadrupol] -14391.554370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010541 eV added-field ion interaction 35.511219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16959E+01 rms(broyden)= 0.16958E+01 rms(prec ) = 0.20241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6366 2.1199 0.8049 0.8049 0.6740 0.6740 0.3675 0.3675 0.1371 0.2079 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.15298229 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403371.07431152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.69908757 PAW double counting = 65435.32878841 -63819.31592719 entropy T*S EENTRO = -0.01934670 eigenvalues EBANDS = -2604.34101268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49040415 eV energy without entropy = -368.47105746 energy(sigma->0) = -368.48395526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.4944556E+01 (-0.1581960E+00) number of electron 674.0000010 magnetization 49.7382415 augmentation part 200.7727750 magnetization 35.6435863 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.429817 electrons x Angstroem Tr[quadrupol] -14392.678651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005405 eV added-field ion interaction 15.169119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18963E+01 rms(broyden)= 0.18963E+01 rms(prec ) = 0.23830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6313 2.0033 0.9198 0.9198 0.7476 0.7476 0.3458 0.3458 0.3756 0.1371 0.2099 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.81601793 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.82626084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.79904092 PAW double counting = 65437.77729622 -63819.20635150 entropy T*S EENTRO = -0.01823716 eigenvalues EBANDS = -2506.85580127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.43496003 eV energy without entropy = -373.41672288 energy(sigma->0) = -373.42888098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.1126330E+01 (-0.9703681E-01) number of electron 674.0000010 magnetization 47.0941408 augmentation part 200.4565093 magnetization 31.9305304 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.272629 electrons x Angstroem Tr[quadrupol] -14395.411273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002174 eV added-field ion interaction 6.367930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13966E+01 rms(broyden)= 0.13966E+01 rms(prec ) = 0.17920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6720 1.7960 1.7960 1.0344 0.6852 0.6852 0.5936 0.3584 0.3584 0.1371 0.2360 0.2052 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.01805937 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403529.74627761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.71136936 PAW double counting = 65372.39121626 -63751.66881899 entropy T*S EENTRO = -0.01019240 eigenvalues EBANDS = -2424.33598141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.56128976 eV energy without entropy = -374.55109736 energy(sigma->0) = -374.55789229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11210 total energy-change (2. order) :-0.4267690E+01 (-0.1431984E+00) number of electron 674.0000010 magnetization 44.5892650 augmentation part 200.3172643 magnetization 29.5981162 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.132819 electrons x Angstroem Tr[quadrupol] -14398.357533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000516 eV added-field ion interaction 6.668863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85889E+00 rms(broyden)= 0.85885E+00 rms(prec ) = 0.10260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6899 2.0043 2.0043 1.1896 0.6630 0.6630 0.6094 0.3660 0.3660 0.3408 0.1371 0.2420 0.2053 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.32065047 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403592.99695957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16023898 PAW double counting = 65328.94502875 -63706.96712682 entropy T*S EENTRO = -0.00294748 eigenvalues EBANDS = -2363.36719998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.82897999 eV energy without entropy = -378.82603250 energy(sigma->0) = -378.82799749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10918 total energy-change (2. order) :-0.4208094E+01 (-0.1041573E+00) number of electron 674.0000010 magnetization 42.3188680 augmentation part 200.4446392 magnetization 28.1444910 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.201739 electrons x Angstroem Tr[quadrupol] -14398.657675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001191 eV added-field ion interaction 12.536982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67599E+00 rms(broyden)= 0.67597E+00 rms(prec ) = 0.74979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 2.4277 1.9147 1.1739 0.7211 0.7211 0.7310 0.4846 0.3663 0.3663 0.3337 0.1371 0.2324 0.2059 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.18809499 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403584.70567065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.88509335 PAW double counting = 65342.75650096 -63721.35082780 entropy T*S EENTRO = -0.01335702 eigenvalues EBANDS = -2377.87624349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03707399 eV energy without entropy = -383.02371697 energy(sigma->0) = -383.03262165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.3271673E+01 (-0.8649015E-01) number of electron 674.0000010 magnetization 40.5012547 augmentation part 200.6270671 magnetization 27.4501612 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.318598 electrons x Angstroem Tr[quadrupol] -14397.750195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002970 eV added-field ion interaction 20.749727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70793E+00 rms(broyden)= 0.70792E+00 rms(prec ) = 0.78066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.5856 1.9588 0.9604 0.9604 0.7621 0.7621 0.4354 0.4354 0.3604 0.3604 0.1371 0.2765 0.2303 0.2060 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.39906150 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403545.59202238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.61126060 PAW double counting = 65285.97041651 -63664.87386101 entropy T*S EENTRO = -0.01539009 eigenvalues EBANDS = -2425.88754764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.30874686 eV energy without entropy = -386.29335677 energy(sigma->0) = -386.30361683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10759 total energy-change (2. order) :-0.1661241E+01 (-0.4869262E-01) number of electron 674.0000010 magnetization 38.0930420 augmentation part 200.7191118 magnetization 25.7922808 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.368162 electrons x Angstroem Tr[quadrupol] -14397.120444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003965 eV added-field ion interaction 22.879297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73131E+00 rms(broyden)= 0.73130E+00 rms(prec ) = 0.82870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 2.7854 2.0479 0.8845 0.8845 0.7642 0.7642 0.7149 0.7149 0.3621 0.3621 0.3282 0.1371 0.1783 0.2332 0.2036 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.52763497 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403524.62857698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.64649441 PAW double counting = 65225.92734623 -63604.71486209 entropy T*S EENTRO = -0.01645699 eigenvalues EBANDS = -2449.79090302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.96998781 eV energy without entropy = -387.95353083 energy(sigma->0) = -387.96450215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.2104451E+01 (-0.6578809E-01) number of electron 674.0000010 magnetization 33.9873369 augmentation part 200.6899647 magnetization 22.5010840 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.349828 electrons x Angstroem Tr[quadrupol] -14397.044755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003580 eV added-field ion interaction 20.696192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79788E+00 rms(broyden)= 0.79787E+00 rms(prec ) = 0.94609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7824 3.4051 2.1330 1.2503 1.2503 0.6924 0.6924 0.7333 0.7333 0.3640 0.3640 0.4189 0.3082 0.1371 0.2366 0.1776 0.2045 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.34491578 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403522.96638233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.44185115 PAW double counting = 65167.02201559 -63545.45274688 entropy T*S EENTRO = -0.01451284 eigenvalues EBANDS = -2450.52891461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.07443846 eV energy without entropy = -390.05992562 energy(sigma->0) = -390.06960085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12321 total energy-change (2. order) :-0.3198968E+01 (-0.1406330E+00) number of electron 674.0000010 magnetization 28.3166833 augmentation part 200.5247653 magnetization 18.2758023 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.232824 electrons x Angstroem Tr[quadrupol] -14398.304248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001586 eV added-field ion interaction 13.774129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79087E+00 rms(broyden)= 0.79086E+00 rms(prec ) = 0.96504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 5.1267 2.2413 1.4191 1.4191 0.7220 0.7220 0.7335 0.7335 0.6449 0.3631 0.3631 0.3562 0.1371 0.3009 0.2333 0.1779 0.2061 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.42484684 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403551.18132678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.32466816 PAW double counting = 65087.47150285 -63465.37661156 entropy T*S EENTRO = -0.02198291 eigenvalues EBANDS = -2416.99383864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.27340638 eV energy without entropy = -393.25142347 energy(sigma->0) = -393.26607875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13178 total energy-change (2. order) :-0.3905880E+01 (-0.2138353E+00) number of electron 674.0000010 magnetization 25.1318323 augmentation part 200.2653433 magnetization 17.5516724 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.036769 electrons x Angstroem Tr[quadrupol] -14401.752361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -1.955856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67381E+00 rms(broyden)= 0.67379E+00 rms(prec ) = 0.77282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 6.0705 2.2822 1.4650 1.4650 0.7265 0.7265 0.7625 0.7625 0.6121 0.3628 0.3628 0.3500 0.3135 0.1371 0.1777 0.2305 0.2234 0.2048 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69640830 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403618.60760125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.31763149 PAW double counting = 64958.60546694 -63335.87600297 entropy T*S EENTRO = -0.02267685 eigenvalues EBANDS = -2335.37184752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.17928619 eV energy without entropy = -397.15660934 energy(sigma->0) = -397.17172724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11766 total energy-change (2. order) :-0.2039558E+01 (-0.5815496E-01) number of electron 674.0000010 magnetization 23.7510105 augmentation part 200.1743887 magnetization 17.4148996 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.220754 electrons x Angstroem Tr[quadrupol] -14403.922992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001426 eV added-field ion interaction -11.084070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53847E+00 rms(broyden)= 0.53846E+00 rms(prec ) = 0.58761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9003 6.3854 2.2990 1.4837 1.4837 0.7272 0.7272 0.7814 0.7814 0.5510 0.3624 0.3624 0.1371 0.2961 0.2961 0.2623 0.2623 0.2252 0.1780 0.2072 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.56680771 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403658.64044305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.57735426 PAW double counting = 64888.71940533 -63265.66744897 entropy T*S EENTRO = -0.02800206 eigenvalues EBANDS = -2286.82585319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.21884430 eV energy without entropy = -399.19084224 energy(sigma->0) = -399.20951028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10749 total energy-change (2. order) :-0.9743121E+00 (-0.1176813E-01) number of electron 674.0000010 magnetization 22.8518353 augmentation part 200.1463923 magnetization 17.1107787 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.313971 electrons x Angstroem Tr[quadrupol] -14404.904769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002884 eV added-field ion interaction -14.827740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51753E+00 rms(broyden)= 0.51752E+00 rms(prec ) = 0.55563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8690 6.4416 2.3025 1.4876 1.4876 0.7272 0.7272 0.7854 0.7854 0.5503 0.3625 0.3625 0.3114 0.3114 0.2557 0.2557 0.1371 0.2316 0.2064 0.1781 0.1975 0.1436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.82167940 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403675.02606989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74842377 PAW double counting = 64861.18787794 -63238.00694612 entropy T*S EENTRO = -0.02899206 eigenvalues EBANDS = -2266.96846511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.19315640 eV energy without entropy = -400.16416434 energy(sigma->0) = -400.18349238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.4452204E+00 (-0.4456409E-02) number of electron 674.0000010 magnetization 20.7275668 augmentation part 200.1365986 magnetization 15.4047137 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.369646 electrons x Angstroem Tr[quadrupol] -14405.553231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003997 eV added-field ion interaction -15.251319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51578E+00 rms(broyden)= 0.51578E+00 rms(prec ) = 0.54887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 6.4477 2.3027 1.4880 1.4880 0.7272 0.7272 0.7855 0.7855 0.5513 0.3625 0.3625 0.3121 0.3121 0.2433 0.2433 0.1371 0.2315 0.1781 0.1975 0.2065 0.1310 0.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.39698724 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403683.78953550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.36781339 PAW double counting = 64843.51517199 -63220.27824244 entropy T*S EENTRO = -0.02962153 eigenvalues EBANDS = -2257.90028558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.63837677 eV energy without entropy = -400.60875524 energy(sigma->0) = -400.62850292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) :-0.6160618E+00 (-0.1102527E-01) number of electron 674.0000010 magnetization 20.9821435 augmentation part 200.1164750 magnetization 16.7155713 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.486213 electrons x Angstroem Tr[quadrupol] -14407.258603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006916 eV added-field ion interaction -11.356725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53225E+00 rms(broyden)= 0.53224E+00 rms(prec ) = 0.55912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8701 6.2948 2.2977 1.4705 1.4705 1.0467 0.7302 0.7302 0.7926 0.7926 0.5750 0.5317 0.5317 0.3632 0.3632 0.3462 0.3083 0.1371 0.2363 0.2389 0.2058 0.1976 0.1778 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.28866250 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403700.01952337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.83759463 PAW double counting = 64803.33146868 -63180.00695897 entropy T*S EENTRO = -0.02735535 eigenvalues EBANDS = -2245.73766235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.25443855 eV energy without entropy = -401.22708320 energy(sigma->0) = -401.24532010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10406 total energy-change (2. order) : 0.3704506E-01 (-0.5173943E-03) number of electron 674.0000010 magnetization 21.4791667 augmentation part 200.1196410 magnetization 17.0798700 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.467577 electrons x Angstroem Tr[quadrupol] -14407.018751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006396 eV added-field ion interaction -13.711595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52741E+00 rms(broyden)= 0.52741E+00 rms(prec ) = 0.55232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 6.2738 2.3028 1.2134 1.4692 1.4692 0.7306 0.7306 0.7933 0.7933 0.5475 0.5475 0.5808 0.3632 0.3632 0.3449 0.3096 0.1371 0.2366 0.2366 0.2057 0.1977 0.1776 0.1745 0.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.93431250 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403698.45521421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.86676088 PAW double counting = 64806.45731071 -63183.14690560 entropy T*S EENTRO = -0.02822810 eigenvalues EBANDS = -2244.92476532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.21739350 eV energy without entropy = -401.18916539 energy(sigma->0) = -401.20798413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.4725389E-01 (-0.3247672E-03) number of electron 674.0000010 magnetization 22.6413228 augmentation part 200.1271886 magnetization 17.9767844 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.452215 electrons x Angstroem Tr[quadrupol] -14406.729492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005983 eV added-field ion interaction -14.610325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52425E+00 rms(broyden)= 0.52425E+00 rms(prec ) = 0.54867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8857 6.2380 2.3434 2.1801 1.4738 1.4738 0.7895 0.7895 0.7185 0.7185 0.7245 0.7245 0.5782 0.3632 0.3632 0.3733 0.3733 0.1371 0.2874 0.2874 0.2319 0.2201 0.2057 0.1976 0.1778 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.03599595 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403695.95831098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.90257311 PAW double counting = 64803.15258717 -63179.83069039 entropy T*S EENTRO = -0.02925305 eigenvalues EBANDS = -2246.52237708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.17013961 eV energy without entropy = -401.14088656 energy(sigma->0) = -401.16038859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12048 total energy-change (2. order) : 0.6997955E-01 (-0.1400843E-02) number of electron 674.0000010 magnetization 28.6779325 augmentation part 200.1391457 magnetization 23.3797458 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.437910 electrons x Angstroem Tr[quadrupol] -14406.357783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005610 eV added-field ion interaction -14.148156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52842E+00 rms(broyden)= 0.52841E+00 rms(prec ) = 0.55662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0538 6.4526 6.0747 2.5198 1.4728 1.4728 1.0082 1.0082 0.7263 0.7263 0.7540 0.7540 0.5787 0.5787 0.3633 0.3633 0.3929 0.3065 0.3065 0.1371 0.2450 0.2338 0.2058 0.1976 0.1778 0.1729 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.49853714 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403691.31378657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.98709394 PAW double counting = 64782.11117477 -63158.70739274 entropy T*S EENTRO = -0.03057515 eigenvalues EBANDS = -2251.72454712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.10016006 eV energy without entropy = -401.06958492 energy(sigma->0) = -401.08996835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16449 total energy-change (2. order) : 0.7771983E+00 (-0.2043384E-01) number of electron 674.0000010 magnetization 31.7113940 augmentation part 200.1704442 magnetization 23.3589072 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.313672 electrons x Angstroem Tr[quadrupol] -14404.101081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002878 eV added-field ion interaction -10.134238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54084E+00 rms(broyden)= 0.54083E+00 rms(prec ) = 0.58562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0980 8.3566 6.0010 2.4998 1.4626 1.4626 1.0321 1.0321 0.7268 0.7268 0.7465 0.7465 0.5866 0.5303 0.5303 0.3633 0.3633 0.3533 0.3103 0.1371 0.2729 0.2501 0.2333 0.2059 0.1976 0.1778 0.1712 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.51518695 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403663.44115947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.04550506 PAW double counting = 64754.25082225 -63130.68555746 entropy T*S EENTRO = -0.01095572 eigenvalues EBANDS = -2284.07613902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.32296176 eV energy without entropy = -400.31200603 energy(sigma->0) = -400.31930985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14768 total energy-change (2. order) : 0.3242608E+00 (-0.5663283E-02) number of electron 674.0000010 magnetization 24.9576534 augmentation part 200.1632521 magnetization 15.6767097 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.247446 electrons x Angstroem Tr[quadrupol] -14403.107846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001791 eV added-field ion interaction -7.994585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60570E+00 rms(broyden)= 0.60569E+00 rms(prec ) = 0.64238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9991 6.5995 5.2048 2.4891 1.4820 1.4820 0.8378 1.0350 1.0350 0.7268 0.7268 0.7246 0.7246 0.5996 0.5996 0.4997 0.3633 0.3633 0.3577 0.1371 0.3063 0.2775 0.2474 0.2335 0.2058 0.1976 0.1778 0.1714 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.65592757 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403652.26484994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.60676733 PAW double counting = 64791.62334436 -63168.15996123 entropy T*S EENTRO = -0.01317435 eigenvalues EBANDS = -2297.52609036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.99870096 eV energy without entropy = -399.98552661 energy(sigma->0) = -399.99430951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15997 total energy-change (2. order) :-0.1193435E+01 (-0.1989939E-01) number of electron 674.0000010 magnetization 14.5090918 augmentation part 200.1471719 magnetization 7.7023344 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.407186 electrons x Angstroem Tr[quadrupol] -14405.688082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004851 eV added-field ion interaction -13.155505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55194E+00 rms(broyden)= 0.55194E+00 rms(prec ) = 0.57609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0773 8.5329 3.3508 3.3508 2.4114 1.5424 1.5424 1.0726 1.0726 0.7276 0.7276 0.7144 0.7144 0.6818 0.6818 0.6105 0.3633 0.3633 0.3672 0.1371 0.3195 0.3015 0.2594 0.2335 0.2424 0.2058 0.1976 0.1778 0.1714 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.49194858 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403681.72963299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06889987 PAW double counting = 64692.27064521 -63068.52589795 entropy T*S EENTRO = -0.02485833 eigenvalues EBANDS = -2262.82257575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.19213570 eV energy without entropy = -401.16727737 energy(sigma->0) = -401.18384959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17395 total energy-change (2. order) :-0.1129970E+01 (-0.3974528E-01) number of electron 674.0000010 magnetization 3.2876598 augmentation part 200.0744214 magnetization 1.1992263 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.671449 electrons x Angstroem Tr[quadrupol] -14409.989872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013190 eV added-field ion interaction -13.680026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62251E+00 rms(broyden)= 0.62248E+00 rms(prec ) = 0.63507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 10.6365 3.7164 3.7164 2.4168 1.5656 1.5656 1.0907 1.0907 0.7280 0.7280 0.7295 0.7295 0.6854 0.6854 0.6090 0.3633 0.3633 0.3659 0.3275 0.3021 0.1371 0.2657 0.2335 0.2407 0.2059 0.1778 0.1976 0.1984 0.1715 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.95908843 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403727.47261101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87793229 PAW double counting = 64621.04866246 -62997.30942278 entropy T*S EENTRO = 0.00034502 eigenvalues EBANDS = -2216.50543617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.32210610 eV energy without entropy = -402.32245111 energy(sigma->0) = -402.32222110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17114 total energy-change (2. order) :-0.1190722E+01 (-0.4129288E-01) number of electron 674.0000010 magnetization 0.5580857 augmentation part 200.0928079 magnetization 0.1708542 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.842543 electrons x Angstroem Tr[quadrupol] -14412.088471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020768 eV added-field ion interaction -49.845692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49965E+00 rms(broyden)= 0.49964E+00 rms(prec ) = 0.55066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1362 11.4794 3.6013 3.6013 2.3829 1.5950 1.5950 1.0642 1.0642 0.7284 0.7284 0.7354 0.7354 0.6535 0.6535 0.6125 0.3633 0.3633 0.3589 0.3232 0.1371 0.2963 0.2459 0.2459 0.2627 0.2336 0.2402 0.2059 0.1976 0.1778 0.1714 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.78584435 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403765.29185321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79163415 PAW double counting = 64557.47121994 -62933.82598104 entropy T*S EENTRO = 0.00052034 eigenvalues EBANDS = -2142.52354785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.51282766 eV energy without entropy = -403.51334800 energy(sigma->0) = -403.51300111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14681 total energy-change (2. order) :-0.9049210E-01 (-0.5211963E-02) number of electron 674.0000010 magnetization 2.0072532 augmentation part 200.1066101 magnetization 2.3349486 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.963612 electrons x Angstroem Tr[quadrupol] -14414.314792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027165 eV added-field ion interaction -34.007783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52405E+00 rms(broyden)= 0.52405E+00 rms(prec ) = 0.58633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 11.5733 3.4406 3.4406 2.2872 1.6549 1.6549 1.0250 1.0250 0.7309 0.7309 0.7241 0.7241 0.6145 0.6100 0.6100 0.5413 0.5413 0.3633 0.3633 0.3654 0.1371 0.3157 0.3028 0.2634 0.2448 0.2335 0.2058 0.1976 0.1778 0.1691 0.1717 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.61735529 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403776.81887387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.76973647 PAW double counting = 64578.81450585 -62955.40455276 entropy T*S EENTRO = 0.00146167 eigenvalues EBANDS = -2146.66228807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.60331975 eV energy without entropy = -403.60478142 energy(sigma->0) = -403.60380698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13612 total energy-change (2. order) :-0.3082232E-01 (-0.2943761E-02) number of electron 674.0000010 magnetization 1.7259857 augmentation part 200.1122027 magnetization 1.8529856 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.974720 electrons x Angstroem Tr[quadrupol] -14414.727948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027795 eV added-field ion interaction -22.767034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48733E+00 rms(broyden)= 0.48733E+00 rms(prec ) = 0.57812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1808 13.7232 3.3401 3.3401 1.9660 1.9242 1.9242 0.9930 0.9930 1.0188 1.0188 0.7264 0.7264 0.6824 0.6824 0.6796 0.6796 0.5824 0.3633 0.3633 0.3689 0.3311 0.3070 0.1371 0.2826 0.2500 0.2335 0.2419 0.2058 0.1976 0.1778 0.1714 0.1689 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.85747463 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403774.51268570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77305850 PAW double counting = 64645.61644707 -63022.58706864 entropy T*S EENTRO = -0.00004993 eigenvalues EBANDS = -2159.86065368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.63414208 eV energy without entropy = -403.63409215 energy(sigma->0) = -403.63412543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15296 total energy-change (2. order) :-0.2565211E+00 (-0.7500929E-02) number of electron 674.0000010 magnetization 0.0752510 augmentation part 200.1512990 magnetization 0.2940017 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.948760 electrons x Angstroem Tr[quadrupol] -14413.479578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026334 eV added-field ion interaction -53.298851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46465E+00 rms(broyden)= 0.46465E+00 rms(prec ) = 0.58772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 16.8291 3.2439 3.2439 2.1391 2.1391 1.7951 1.0947 1.0947 0.9899 0.9899 0.7275 0.7275 0.7490 0.7490 0.6882 0.6882 0.5850 0.3633 0.3633 0.4198 0.3843 0.1371 0.3189 0.3151 0.2785 0.2336 0.2486 0.2446 0.2058 0.1976 0.1778 0.1714 0.1688 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.32711841 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403766.03808058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.39765464 PAW double counting = 64752.50541840 -63130.44990396 entropy T*S EENTRO = 0.00324905 eigenvalues EBANDS = -2136.71545476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.89066313 eV energy without entropy = -403.89391218 energy(sigma->0) = -403.89174615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14442 total energy-change (2. order) :-0.5781047E-01 (-0.4467974E-02) number of electron 674.0000010 magnetization 1.4441276 augmentation part 200.1861855 magnetization 1.9064706 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.988518 electrons x Angstroem Tr[quadrupol] -14412.984091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028587 eV added-field ion interaction -64.380449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35117E+00 rms(broyden)= 0.35117E+00 rms(prec ) = 0.42093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 19.3695 3.3243 3.3243 2.2857 2.2857 1.5861 1.2813 1.2813 0.9488 0.9488 0.7282 0.7282 0.7699 0.7699 0.7112 0.7112 0.5943 0.5368 0.3633 0.3633 0.3816 0.3444 0.1371 0.3109 0.2905 0.2671 0.2445 0.2336 0.2310 0.2058 0.1976 0.1778 0.1714 0.1688 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.24326777 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403753.33379499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06121553 PAW double counting = 64747.47764975 -63125.79770199 entropy T*S EENTRO = 0.00541511 eigenvalues EBANDS = -2137.68386046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.94847361 eV energy without entropy = -403.95388871 energy(sigma->0) = -403.95027864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14303 total energy-change (2. order) :-0.6844229E+00 (-0.4081646E-02) number of electron 674.0000010 magnetization 1.8025970 augmentation part 200.2172796 magnetization 1.9064527 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.933379 electrons x Angstroem Tr[quadrupol] -14411.390453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025487 eV added-field ion interaction -69.143868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25693E+00 rms(broyden)= 0.25693E+00 rms(prec ) = 0.29758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 19.8021 3.3199 3.3199 2.2799 2.2799 1.5921 1.3111 1.3111 0.9391 0.9391 0.7284 0.7284 0.7892 0.7892 0.6854 0.6854 0.5816 0.5254 0.3633 0.3633 0.3931 0.3375 0.3375 0.1371 0.2948 0.2767 0.2504 0.2334 0.2406 0.2058 0.1976 0.1778 0.2030 0.1714 0.1688 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.48294826 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403723.79789236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12877678 PAW double counting = 64747.54008621 -63126.11089939 entropy T*S EENTRO = 0.00001748 eigenvalues EBANDS = -2161.95526915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.63289651 eV energy without entropy = -404.63291399 energy(sigma->0) = -404.63290234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11157 total energy-change (2. order) :-0.1447589E+00 (-0.6717147E-03) number of electron 674.0000010 magnetization 1.5132695 augmentation part 200.2258285 magnetization 1.5342985 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.897093 electrons x Angstroem Tr[quadrupol] -14410.890366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023544 eV added-field ion interaction -69.132461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22881E+00 rms(broyden)= 0.22881E+00 rms(prec ) = 0.27063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 20.6117 3.2272 3.2272 2.1889 2.1889 1.7435 1.3607 1.3607 0.9345 0.9345 0.7277 0.7277 0.7808 0.7808 0.7795 0.7795 0.5838 0.5838 0.5600 0.3633 0.3633 0.3707 0.3707 0.3000 0.3000 0.1371 0.2688 0.2449 0.2336 0.2372 0.2058 0.1976 0.1778 0.1714 0.1689 0.1751 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.49629919 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403713.03610556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91834289 PAW double counting = 64750.88960402 -63129.52321057 entropy T*S EENTRO = -0.00119059 eigenvalues EBANDS = -2172.60073046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.77765542 eV energy without entropy = -404.77646482 energy(sigma->0) = -404.77725855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11259 total energy-change (2. order) :-0.1533081E+00 (-0.7345645E-03) number of electron 674.0000010 magnetization 1.0313144 augmentation part 200.2398890 magnetization 1.1040941 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.835691 electrons x Angstroem Tr[quadrupol] -14410.293696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020431 eV added-field ion interaction -64.400665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21027E+00 rms(broyden)= 0.21027E+00 rms(prec ) = 0.25700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 21.5753 3.0701 3.0701 2.0572 2.0572 2.0245 1.5621 1.5621 0.9684 0.9684 0.9155 0.9155 0.7271 0.7271 0.7664 0.7664 0.6402 0.6402 0.5318 0.5001 0.3633 0.3633 0.3774 0.3360 0.1371 0.3104 0.2922 0.2664 0.2442 0.2336 0.2370 0.2058 0.1976 0.1778 0.1714 0.1689 0.1639 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.23120782 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403694.10331165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67545077 PAW double counting = 64753.13731928 -63131.83156680 entropy T*S EENTRO = -0.00118571 eigenvalues EBANDS = -2196.11821293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.93096356 eV energy without entropy = -404.92977785 energy(sigma->0) = -404.93056832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11822 total energy-change (2. order) :-0.1179807E+00 (-0.1075420E-02) number of electron 674.0000010 magnetization 1.2836365 augmentation part 200.2617693 magnetization 1.4288370 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.760311 electrons x Angstroem Tr[quadrupol] -14409.388415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016912 eV added-field ion interaction -58.591663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17653E+00 rms(broyden)= 0.17653E+00 rms(prec ) = 0.21779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 21.7349 3.0052 3.0052 2.1030 2.1030 1.9807 1.7353 1.7353 0.9930 0.9930 0.9345 0.9345 0.7275 0.7275 0.7753 0.7753 0.7062 0.7062 0.5613 0.5613 0.3633 0.3633 0.3771 0.3422 0.1371 0.3123 0.2863 0.2863 0.2559 0.2456 0.2337 0.2351 0.2058 0.1976 0.1778 0.1714 0.1688 0.1637 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.04372901 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403666.71701637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42419522 PAW double counting = 64759.50232407 -63138.29741523 entropy T*S EENTRO = -0.00116159 eigenvalues EBANDS = -2229.08293501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.04894423 eV energy without entropy = -405.04778264 energy(sigma->0) = -405.04855703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.9435175E-01 (-0.7128889E-03) number of electron 674.0000010 magnetization 1.4536190 augmentation part 200.2820359 magnetization 1.5122344 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.686784 electrons x Angstroem Tr[quadrupol] -14408.388425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013799 eV added-field ion interaction -50.876373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13928E+00 rms(broyden)= 0.13928E+00 rms(prec ) = 0.16793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 21.8824 2.9422 2.9422 2.2848 2.2848 1.8540 1.8540 1.7599 1.0174 1.0174 1.0037 1.0037 0.7278 0.7278 0.7739 0.7739 0.7269 0.7269 0.5681 0.5681 0.3633 0.3633 0.4100 0.4100 0.3696 0.1371 0.3037 0.3037 0.2692 0.2527 0.2438 0.2335 0.2360 0.2058 0.1976 0.1778 0.1714 0.1688 0.1637 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.76213170 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403636.96468103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20044841 PAW double counting = 64776.69548440 -63155.62213059 entropy T*S EENTRO = -0.00207553 eigenvalues EBANDS = -2266.29180900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.14329598 eV energy without entropy = -405.14122045 energy(sigma->0) = -405.14260414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.1032640E+00 (-0.5792479E-03) number of electron 674.0000010 magnetization 1.5071270 augmentation part 200.3020105 magnetization 1.5010311 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.611315 electrons x Angstroem Tr[quadrupol] -14407.412176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010933 eV added-field ion interaction -43.461753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12035E+00 rms(broyden)= 0.12035E+00 rms(prec ) = 0.14466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 21.9405 2.8734 2.8734 2.5644 2.5644 2.1072 2.1072 1.5881 1.1500 1.1500 0.9889 0.9889 0.7278 0.7278 0.7939 0.7939 0.7446 0.7446 0.6244 0.6244 0.5323 0.3633 0.3633 0.3982 0.3709 0.3336 0.1371 0.3089 0.2951 0.2690 0.2475 0.2416 0.2336 0.2365 0.2058 0.1976 0.1778 0.1714 0.1688 0.1637 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.17961789 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403607.92204148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98681340 PAW double counting = 64789.32467635 -63168.33933923 entropy T*S EENTRO = -0.00228910 eigenvalues EBANDS = -2302.55333350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.24656002 eV energy without entropy = -405.24427092 energy(sigma->0) = -405.24579698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13223 total energy-change (2. order) :-0.1396709E+00 (-0.1971525E-02) number of electron 674.0000010 magnetization 2.0880102 augmentation part 200.3410114 magnetization 1.9983501 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.441113 electrons x Angstroem Tr[quadrupol] -14405.166063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005692 eV added-field ion interaction -28.728912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81663E-01 rms(broyden)= 0.81657E-01 rms(prec ) = 0.98070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 21.4054 2.8409 2.8409 2.9682 2.9682 2.3096 2.3096 1.5293 1.2424 1.2424 0.9795 0.9795 0.7276 0.7276 0.8241 0.8241 0.7533 0.7533 0.6731 0.6731 0.5613 0.5613 0.3633 0.3633 0.3836 0.3607 0.1371 0.3208 0.3061 0.2974 0.2688 0.2469 0.2336 0.2405 0.2366 0.2058 0.1976 0.1778 0.1714 0.1688 0.1637 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.91769925 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403545.45930542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64545483 PAW double counting = 64805.12077402 -63184.23048869 entropy T*S EENTRO = -0.00233890 eigenvalues EBANDS = -2379.45736164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.38623089 eV energy without entropy = -405.38389199 energy(sigma->0) = -405.38545126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13166 total energy-change (2. order) :-0.1049757E+00 (-0.1784855E-02) number of electron 674.0000010 magnetization 2.3489949 augmentation part 200.3659039 magnetization 2.0715567 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.291616 electrons x Angstroem Tr[quadrupol] -14402.827335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002488 eV added-field ion interaction -17.252273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77708E-01 rms(broyden)= 0.77700E-01 rms(prec ) = 0.78880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 20.9511 3.7219 3.7219 2.8306 2.8306 2.2313 2.2313 1.4651 1.3335 1.3335 0.9779 0.9779 0.7277 0.7277 0.8211 0.8211 0.7579 0.7579 0.7648 0.7648 0.5854 0.5854 0.3633 0.3633 0.3943 0.3690 0.3431 0.1371 0.3103 0.2981 0.2981 0.2679 0.2470 0.2336 0.2392 0.2376 0.2058 0.1976 0.1778 0.1714 0.1688 0.1637 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.39754298 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403489.02689937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39525729 PAW double counting = 64817.65510466 -63196.80534404 entropy T*S EENTRO = -0.00093840 eigenvalues EBANDS = -2447.18526538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.49120660 eV energy without entropy = -405.49026820 energy(sigma->0) = -405.49089380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12905 total energy-change (2. order) :-0.8919348E-01 (-0.1699422E-02) number of electron 674.0000010 magnetization 1.6082692 augmentation part 200.3866802 magnetization 1.2165573 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.163959 electrons x Angstroem Tr[quadrupol] -14400.602784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction -7.743227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11765E+00 rms(broyden)= 0.11765E+00 rms(prec ) = 0.13682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 21.1614 6.0075 2.8495 2.8495 2.7006 2.7006 2.0192 1.4330 1.4330 1.3774 0.9780 0.9780 0.7277 0.7277 0.8261 0.8261 0.8403 0.8403 0.7465 0.7465 0.6519 0.5919 0.5026 0.3633 0.3633 0.3824 0.3623 0.3339 0.1371 0.3023 0.3023 0.2716 0.2716 0.2058 0.2465 0.2401 0.2336 0.2368 0.1976 0.1778 0.1714 0.1688 0.1637 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.90829016 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403437.33786034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19991072 PAW double counting = 64825.55684955 -63204.72599489 entropy T*S EENTRO = 0.00088591 eigenvalues EBANDS = -2508.26181685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.58040008 eV energy without entropy = -405.58128599 energy(sigma->0) = -405.58069538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11318 total energy-change (2. order) :-0.5904244E-01 (-0.5353182E-03) number of electron 674.0000010 magnetization -0.1177398 augmentation part 200.3949584 magnetization -0.3914405 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.129543 electrons x Angstroem Tr[quadrupol] -14399.839933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction -5.731349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10286E+00 rms(broyden)= 0.10285E+00 rms(prec ) = 0.12895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 22.3256 5.2930 2.6140 2.6140 2.7428 2.0727 1.5665 1.5665 1.0562 1.0562 0.8190 0.8190 0.8202 0.8202 0.8606 0.8606 0.5058 0.5058 0.5765 0.5765 0.3989 0.3989 0.1161 0.3619 0.3203 0.3057 0.3057 0.2958 0.1976 0.1641 0.1772 0.1667 0.1695 0.1715 0.2705 0.2552 0.2333 0.2458 0.2385 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.92046390 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403419.70954948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09995354 PAW double counting = 64824.32598018 -63203.50846928 entropy T*S EENTRO = -0.00075902 eigenvalues EBANDS = -2527.84639802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.63944252 eV energy without entropy = -405.63868350 energy(sigma->0) = -405.63918951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12678 total energy-change (2. order) :-0.3565234E-01 (-0.1678075E-02) number of electron 674.0000010 magnetization 0.3290181 augmentation part 200.3760871 magnetization 0.4318736 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.255585 electrons x Angstroem Tr[quadrupol] -14401.601318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001911 eV added-field ion interaction -10.545240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46986E-01 rms(broyden)= 0.46978E-01 rms(prec ) = 0.53131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 21.7067 6.0440 2.5742 2.5742 2.7691 2.3154 1.5960 1.5960 1.0601 1.0601 0.9172 0.9172 0.8173 0.8173 0.7324 0.7324 0.6529 0.6529 0.5035 0.5035 0.4791 0.4045 0.1140 0.3572 0.3572 0.3072 0.3072 0.3023 0.3023 0.1975 0.1640 0.1773 0.1667 0.1696 0.1715 0.2679 0.2338 0.2370 0.2403 0.2475 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.10515251 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403456.18640629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13328509 PAW double counting = 64813.89402569 -63193.05353552 entropy T*S EENTRO = -0.00179107 eigenvalues EBANDS = -2486.64516091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.67509486 eV energy without entropy = -405.67330378 energy(sigma->0) = -405.67449783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10985 total energy-change (2. order) :-0.9008924E-01 (-0.3589912E-03) number of electron 674.0000010 magnetization 0.2143027 augmentation part 200.3690118 magnetization 0.2129561 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.234621 electrons x Angstroem Tr[quadrupol] -14401.221015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001610 eV added-field ion interaction -8.980283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25521E-01 rms(broyden)= 0.25520E-01 rms(prec ) = 0.27737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 21.8569 6.6539 2.5976 2.5976 3.0932 2.2968 1.7174 1.7174 1.0554 1.0554 0.9598 0.9598 0.8110 0.8110 0.7945 0.7945 0.7154 0.7154 0.4866 0.4866 0.5613 0.4654 0.1140 0.4019 0.3656 0.1640 0.1772 0.1667 0.1696 0.1715 0.1975 0.3415 0.3057 0.3057 0.3106 0.2951 0.2687 0.2332 0.2384 0.2384 0.2474 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.67041053 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403450.65448988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05676822 PAW double counting = 64824.58014204 -63203.75228876 entropy T*S EENTRO = -0.00221755 eigenvalues EBANDS = -2493.74284436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.76518410 eV energy without entropy = -405.76296655 energy(sigma->0) = -405.76444491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.8756627E-01 (-0.3748825E-03) number of electron 674.0000010 magnetization -0.2207511 augmentation part 200.3632430 magnetization -0.2060653 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.229450 electrons x Angstroem Tr[quadrupol] -14401.001575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001540 eV added-field ion interaction -8.782335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20512E-01 rms(broyden)= 0.20511E-01 rms(prec ) = 0.21681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 22.2410 7.3188 3.1252 2.6034 2.6034 2.0060 1.6545 1.6545 1.4980 1.0472 1.0472 0.8958 0.8958 0.8042 0.8042 0.7255 0.7255 0.7724 0.4915 0.4915 0.5488 0.5488 0.4000 0.4000 0.1132 0.3682 0.3390 0.3091 0.3091 0.2986 0.2986 0.1640 0.1772 0.1667 0.1695 0.1715 0.1975 0.2688 0.2336 0.2475 0.2384 0.2384 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.86842825 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403447.74497743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98688590 PAW double counting = 64829.88806246 -63209.05916366 entropy T*S EENTRO = -0.00232878 eigenvalues EBANDS = -2496.86899276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.85275037 eV energy without entropy = -405.85042159 energy(sigma->0) = -405.85197411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10962 total energy-change (2. order) :-0.3340744E-01 (-0.1712937E-03) number of electron 674.0000010 magnetization -0.2251577 augmentation part 200.3644960 magnetization -0.1297641 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.235215 electrons x Angstroem Tr[quadrupol] -14400.935694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001619 eV added-field ion interaction -9.002996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27078E-01 rms(broyden)= 0.27078E-01 rms(prec ) = 0.28301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 22.1408 8.8364 2.5832 2.5832 2.9037 2.2646 2.2646 1.5216 1.5216 1.0553 1.0553 0.9525 0.9525 0.8070 0.8070 0.7893 0.7893 0.6771 0.6771 0.5991 0.4687 0.4687 0.4840 0.1171 0.4027 0.3700 0.3576 0.1772 0.1640 0.1667 0.1715 0.1696 0.1975 0.3072 0.3072 0.3151 0.2985 0.2772 0.2690 0.2336 0.2467 0.2427 0.2384 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.64768902 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403445.57110933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95024124 PAW double counting = 64826.32794474 -63205.48881350 entropy T*S EENTRO = -0.00204006 eigenvalues EBANDS = -2498.82940557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.88615780 eV energy without entropy = -405.88411774 energy(sigma->0) = -405.88547778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11481 total energy-change (2. order) :-0.3822843E-01 (-0.1928215E-03) number of electron 674.0000010 magnetization -0.0892242 augmentation part 200.3644615 magnetization -0.0089540 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.241934 electrons x Angstroem Tr[quadrupol] -14400.758282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001712 eV added-field ion interaction -9.982000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22845E-01 rms(broyden)= 0.22845E-01 rms(prec ) = 0.23369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 18.8869 7.9729 2.2495 2.2495 2.3657 2.3657 1.7809 1.4987 1.0569 1.0569 0.9453 0.9453 0.7733 0.7733 0.7636 0.6061 0.6061 0.5867 0.4005 0.4005 0.4582 0.3849 0.3567 0.2660 0.2660 0.1638 0.1668 0.1668 0.1722 0.1863 0.1990 0.3233 0.3042 0.2981 0.2713 0.2697 0.2337 0.2437 0.2437 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.66859135 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403442.96076971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90948554 PAW double counting = 64821.24658483 -63200.37966423 entropy T*S EENTRO = -0.00216879 eigenvalues EBANDS = -2500.48578088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.92438624 eV energy without entropy = -405.92221745 energy(sigma->0) = -405.92366331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.2386712E-01 (-0.8995851E-04) number of electron 674.0000010 magnetization -0.0058351 augmentation part 200.3636037 magnetization 0.0380412 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.252726 electrons x Angstroem Tr[quadrupol] -14400.731465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001869 eV added-field ion interaction -10.427293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17068E-01 rms(broyden)= 0.17068E-01 rms(prec ) = 0.20270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 18.3504 8.9741 2.2046 2.2046 2.3982 2.3982 2.2765 1.0942 1.0942 1.0711 1.0711 0.9046 0.9046 0.7840 0.7840 0.6478 0.6478 0.5922 0.5018 0.4276 0.4276 0.3866 0.3820 0.1636 0.1664 0.1664 0.1723 0.1839 0.1989 0.2613 0.2613 0.3353 0.3223 0.3021 0.2984 0.2324 0.2425 0.2425 0.2457 0.2668 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.22314166 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403443.27566113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.89034085 PAW double counting = 64817.78520785 -63196.88228799 entropy T*S EENTRO = -0.00218098 eigenvalues EBANDS = -2499.76614928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.94825336 eV energy without entropy = -405.94607238 energy(sigma->0) = -405.94752637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11598 total energy-change (2. order) :-0.4007057E-01 (-0.1039853E-03) number of electron 674.0000010 magnetization -0.0793927 augmentation part 200.3613262 magnetization -0.0614087 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.258318 electrons x Angstroem Tr[quadrupol] -14400.671286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001952 eV added-field ion interaction -11.428751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10432E-01 rms(broyden)= 0.10432E-01 rms(prec ) = 0.12179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3440 18.3164 9.5123 2.2207 2.2207 2.5776 2.5776 2.2261 1.0448 1.0448 1.1920 1.1920 0.8415 0.8415 0.9153 0.7429 0.7429 0.6206 0.6206 0.6074 0.5028 0.4239 0.4239 0.3850 0.3549 0.1636 0.1665 0.1665 0.1723 0.1843 0.1988 0.2681 0.2681 0.3232 0.3178 0.2964 0.2964 0.2676 0.2317 0.2430 0.2430 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.22160026 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403443.89619903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85919158 PAW double counting = 64817.89109217 -63196.98379187 entropy T*S EENTRO = -0.00227630 eigenvalues EBANDS = -2498.15727641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.98832393 eV energy without entropy = -405.98604763 energy(sigma->0) = -405.98756516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10492 total energy-change (2. order) :-0.2985770E-01 (-0.2871550E-04) number of electron 674.0000010 magnetization -0.1716710 augmentation part 200.3616184 magnetization -0.1426372 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.266950 electrons x Angstroem Tr[quadrupol] -14400.745214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002085 eV added-field ion interaction -11.810622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10170E-01 rms(broyden)= 0.10170E-01 rms(prec ) = 0.10513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 18.3903 9.7061 2.7546 2.7546 2.2067 2.2067 2.1786 1.3096 1.3096 1.0735 1.0735 1.0658 0.8687 0.8687 0.7278 0.7278 0.6454 0.6454 0.5976 0.4244 0.4244 0.4916 0.3826 0.3826 0.3371 0.3371 0.1633 0.1656 0.1665 0.1729 0.1798 0.1988 0.3093 0.3024 0.2899 0.2899 0.2220 0.2683 0.2373 0.2373 0.2560 0.2491 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.83959703 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403445.64678753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83372896 PAW double counting = 64816.94667860 -63196.04404061 entropy T*S EENTRO = -0.00226943 eigenvalues EBANDS = -2496.02442431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.01818162 eV energy without entropy = -406.01591219 energy(sigma->0) = -406.01742515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) :-0.2592378E-01 (-0.1671918E-04) number of electron 674.0000010 magnetization -0.0967334 augmentation part 200.3628773 magnetization -0.0497333 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.276246 electrons x Angstroem Tr[quadrupol] -14400.851217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002233 eV added-field ion interaction -12.221910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12767E-01 rms(broyden)= 0.12767E-01 rms(prec ) = 0.13610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 18.3477 10.0773 3.2505 2.3082 2.3082 2.5389 2.1476 1.2839 1.2839 1.0542 1.0542 1.1616 0.9556 0.9556 0.7677 0.7677 0.6451 0.6451 0.6020 0.5304 0.5304 0.4269 0.4269 0.4162 0.3826 0.3674 0.1345 0.3409 0.1637 0.1706 0.1706 0.1666 0.1995 0.1986 0.3099 0.3002 0.3002 0.2750 0.2683 0.2577 0.2378 0.2378 0.2466 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.42816062 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403447.73885686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81015203 PAW double counting = 64816.47363940 -63195.58046251 entropy T*S EENTRO = -0.00223035 eigenvalues EBANDS = -2493.51384338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.04410540 eV energy without entropy = -406.04187505 energy(sigma->0) = -406.04336195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11181 total energy-change (2. order) :-0.1757794E-01 (-0.1891926E-04) number of electron 674.0000010 magnetization -0.0366450 augmentation part 200.3628469 magnetization -0.0068046 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.283218 electrons x Angstroem Tr[quadrupol] -14400.822718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002347 eV added-field ion interaction -14.220411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82678E-02 rms(broyden)= 0.82677E-02 rms(prec ) = 0.92824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 14.0448 9.5997 3.4469 2.1271 1.7572 1.7572 1.5197 1.5197 1.1702 0.8559 0.8559 0.8793 0.8793 0.8365 0.6784 0.6784 0.5893 0.5893 0.4459 0.4459 0.4286 0.4286 0.3678 0.1203 0.3531 0.3289 0.1635 0.1700 0.1700 0.1666 0.2064 0.3097 0.2980 0.2736 0.2680 0.2376 0.2376 0.2447 0.2485 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.42954597 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403449.26958907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79617689 PAW double counting = 64816.96800368 -63196.07805371 entropy T*S EENTRO = -0.00227098 eigenvalues EBANDS = -2489.98483178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.06168334 eV energy without entropy = -406.05941236 energy(sigma->0) = -406.06092635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10030 total energy-change (2. order) :-0.1154109E-01 (-0.1169146E-04) number of electron 674.0000010 magnetization 0.0266395 augmentation part 200.3631781 magnetization 0.0419295 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.290095 electrons x Angstroem Tr[quadrupol] -14400.826469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002462 eV added-field ion interaction -15.431255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36407E-02 rms(broyden)= 0.36403E-02 rms(prec ) = 0.39769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 13.9113 10.4348 3.5960 2.1341 1.7346 1.7346 1.5218 1.5218 1.2554 1.2554 0.8384 0.8384 0.8439 0.8439 0.7016 0.7016 0.6124 0.6124 0.5929 0.4451 0.4451 0.4316 0.3880 0.3663 0.1262 0.3433 0.1636 0.1700 0.1700 0.1666 0.2057 0.3148 0.3082 0.2976 0.2716 0.2668 0.2375 0.2375 0.2447 0.2491 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.21858659 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403450.42793637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78580322 PAW double counting = 64816.71078887 -63195.82307636 entropy T*S EENTRO = -0.00227341 eigenvalues EBANDS = -2487.61445264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.07322443 eV energy without entropy = -406.07095102 energy(sigma->0) = -406.07246663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8874 total energy-change (2. order) :-0.4663997E-02 (-0.7596623E-05) number of electron 674.0000010 magnetization 0.0020894 augmentation part 200.3622461 magnetization 0.0025802 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.292670 electrons x Angstroem Tr[quadrupol] -14400.793234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002506 eV added-field ion interaction -16.441430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25565E-02 rms(broyden)= 0.25562E-02 rms(prec ) = 0.27803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 13.9352 10.8559 3.8250 2.1338 1.7747 1.7747 1.5390 1.5390 1.5806 1.0773 1.0773 0.9914 0.8284 0.8284 0.7068 0.7068 0.6361 0.6361 0.5924 0.4595 0.4595 0.4318 0.1313 0.3949 0.1636 0.1697 0.1697 0.1667 0.3684 0.2046 0.3378 0.3378 0.3129 0.2988 0.2988 0.2685 0.2685 0.2375 0.2375 0.2499 0.2499 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.20836793 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403451.00608974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78426513 PAW double counting = 64816.57257310 -63195.67896197 entropy T*S EENTRO = -0.00231486 eigenvalues EBANDS = -2486.03506369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.07788843 eV energy without entropy = -406.07557357 energy(sigma->0) = -406.07711681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7501 total energy-change (2. order) :-0.2649241E-02 (-0.2555094E-05) number of electron 674.0000010 magnetization -0.0005009 augmentation part 200.3622810 magnetization 0.0031813 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.295378 electrons x Angstroem Tr[quadrupol] -14400.815664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002552 eV added-field ion interaction -16.593554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18216E-02 rms(broyden)= 0.18213E-02 rms(prec ) = 0.21553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 13.9885 11.1432 3.8826 2.2324 1.7358 1.7358 1.8396 1.7218 1.7218 1.3534 0.8516 0.8516 0.9698 0.9698 0.7706 0.6967 0.6967 0.5583 0.5583 0.5454 0.4475 0.4475 0.4249 0.1256 0.3802 0.3653 0.3414 0.1636 0.1698 0.1698 0.1665 0.2045 0.3130 0.3102 0.2949 0.2836 0.2682 0.2682 0.2377 0.2377 0.2445 0.2495 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.05619692 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403451.53017401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78281292 PAW double counting = 64816.05715893 -63195.16109896 entropy T*S EENTRO = -0.00229813 eigenvalues EBANDS = -2485.36247101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08053767 eV energy without entropy = -406.07823954 energy(sigma->0) = -406.07977163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6868 total energy-change (2. order) :-0.1154628E-02 (-0.1314542E-05) number of electron 674.0000010 magnetization -0.0005190 augmentation part 200.3622393 magnetization 0.0015498 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.296335 electrons x Angstroem Tr[quadrupol] -14400.815577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002569 eV added-field ion interaction -16.647300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11049E-02 rms(broyden)= 0.11043E-02 rms(prec ) = 0.12658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 14.2274 11.2819 4.0894 2.2023 1.7105 1.7105 1.8221 1.8221 1.8490 1.4588 1.0526 1.0526 0.8243 0.8243 0.8013 0.7131 0.7131 0.6075 0.6075 0.4900 0.4900 0.5351 0.4527 0.4005 0.1312 0.3679 0.1636 0.1666 0.1696 0.1696 0.3487 0.3378 0.2044 0.3130 0.3041 0.2941 0.2672 0.2672 0.2699 0.2373 0.2373 0.2445 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.00243457 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403451.59134444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78189236 PAW double counting = 64815.53105866 -63194.63125535 entropy T*S EENTRO = -0.00229954 eigenvalues EBANDS = -2485.25151423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08169230 eV energy without entropy = -406.07939276 energy(sigma->0) = -406.08092579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6623 total energy-change (2. order) :-0.7500916E-03 (-0.9003207E-06) number of electron 674.0000010 magnetization -0.0130474 augmentation part 200.3622714 magnetization -0.0116217 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.298882 electrons x Angstroem Tr[quadrupol] -14400.421377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002613 eV added-field ion interaction -24.816192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19023E-02 rms(broyden)= 0.19020E-02 rms(prec ) = 0.27188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1599 11.4441 7.2786 3.2047 2.0042 1.9772 1.9772 1.6935 1.6935 1.4604 1.1215 1.0346 0.8657 0.8657 0.7277 0.7277 0.7069 0.7069 0.5759 0.4769 0.4769 0.0754 0.4940 0.3911 0.3911 0.1639 0.1667 0.1689 0.1906 0.3359 0.3359 0.3119 0.2983 0.2929 0.2694 0.2608 0.2608 0.2361 0.2378 0.2481 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.83349829 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403451.90253355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78172491 PAW double counting = 64815.59804827 -63194.69861387 entropy T*S EENTRO = -0.00230467 eigenvalues EBANDS = -2476.77159742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08244239 eV energy without entropy = -406.08013772 energy(sigma->0) = -406.08167417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6097 total energy-change (2. order) :-0.4343205E-03 (-0.3695477E-06) number of electron 674.0000010 magnetization -0.0187014 augmentation part 200.3624346 magnetization -0.0145298 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.300298 electrons x Angstroem Tr[quadrupol] -14400.253402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002638 eV added-field ion interaction -28.517671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11035E-02 rms(broyden)= 0.11030E-02 rms(prec ) = 0.14483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 11.5280 7.8900 3.7241 2.0997 2.0997 1.9950 1.6607 1.6607 1.5083 1.2456 0.8335 0.8335 0.8819 0.8304 0.7233 0.7233 0.7201 0.5734 0.5734 0.4775 0.4775 0.0737 0.4730 0.4017 0.1640 0.1668 0.1688 0.1891 0.3349 0.3349 0.3120 0.3015 0.2931 0.2839 0.2677 0.2614 0.2614 0.2456 0.2408 0.2372 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.13199404 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403452.17767516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78147383 PAW double counting = 64815.82437012 -63194.92726884 entropy T*S EENTRO = -0.00230089 eigenvalues EBANDS = -2472.79280546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08287671 eV energy without entropy = -406.08057582 energy(sigma->0) = -406.08210975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6261 total energy-change (2. order) :-0.2902867E-03 (-0.4161942E-06) number of electron 674.0000010 magnetization -0.0169872 augmentation part 200.3624192 magnetization -0.0120469 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.299027 electrons x Angstroem Tr[quadrupol] -14401.130097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002616 eV added-field ion interaction -11.445442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20118E-02 rms(broyden)= 0.20114E-02 rms(prec ) = 0.28121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 11.5967 7.7946 3.8407 2.1257 2.1257 1.9850 1.6769 1.6769 1.5293 1.2284 1.0619 1.0619 0.8880 0.8880 0.6918 0.6918 0.7170 0.4911 0.4911 0.5865 0.5865 0.0250 0.4782 0.4109 0.3960 0.1871 0.1641 0.1668 0.1686 0.3390 0.3283 0.3126 0.3011 0.2937 0.2761 0.2685 0.2622 0.2622 0.2357 0.2371 0.2422 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.20424614 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403452.52644245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78180572 PAW double counting = 64815.75823005 -63194.86120348 entropy T*S EENTRO = -0.00229797 eigenvalues EBANDS = -2489.51684066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08316700 eV energy without entropy = -406.08086902 energy(sigma->0) = -406.08240101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3769 total energy-change (2. order) :-0.9520321E-04 (-0.8143900E-07) number of electron 674.0000010 magnetization -0.0089617 augmentation part 200.3623383 magnetization -0.0045684 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.298807 electrons x Angstroem Tr[quadrupol] -14401.542437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002612 eV added-field ion interaction -3.413274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15015E-02 rms(broyden)= 0.15012E-02 rms(prec ) = 0.20940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 11.4985 8.6301 3.8545 2.2088 2.2088 2.0729 1.5355 1.5355 1.7257 1.3011 1.3011 1.1572 0.8946 0.8946 0.6781 0.6781 0.7279 0.5129 0.5129 0.0254 0.5838 0.5838 0.4862 0.4593 0.4003 0.1863 0.1640 0.1668 0.1687 0.3427 0.3398 0.3251 0.3129 0.3010 0.2950 0.2346 0.2358 0.2416 0.2458 0.2609 0.2609 0.2685 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23641710 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403452.64899698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78195897 PAW double counting = 64815.70161083 -63194.80425607 entropy T*S EENTRO = -0.00229883 eigenvalues EBANDS = -2497.42703290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08326220 eV energy without entropy = -406.08096337 energy(sigma->0) = -406.08249593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4253 total energy-change (2. order) :-0.4664811E-04 (-0.8287591E-07) number of electron 674.0000010 magnetization -0.0078424 augmentation part 200.3622254 magnetization -0.0052432 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.299503 electrons x Angstroem Tr[quadrupol] -14401.725873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002624 eV added-field ion interaction 0.153192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56209E-03 rms(broyden)= 0.56101E-03 rms(prec ) = 0.61119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1934 11.5148 8.5851 4.0210 2.5744 2.5744 2.0761 1.8430 1.4646 1.4646 1.3206 1.3206 1.1987 0.8775 0.8775 0.8124 0.6814 0.6814 0.5157 0.5157 0.0169 0.6337 0.5725 0.5725 0.4784 0.4197 0.3852 0.1640 0.1668 0.1687 0.1850 0.1975 0.3394 0.3254 0.3128 0.3019 0.2941 0.2854 0.2717 0.2697 0.2636 0.2372 0.2390 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80287124 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403452.70718801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78214301 PAW double counting = 64815.74643733 -63194.84904194 entropy T*S EENTRO = -0.00230240 eigenvalues EBANDS = -2500.93556374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08330885 eV energy without entropy = -406.08100645 energy(sigma->0) = -406.08254138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5097 total energy-change (2. order) :-0.1132134E-03 (-0.1537045E-06) number of electron 674.0000010 magnetization -0.0022293 augmentation part 200.3621991 magnetization 0.0000438 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.301036 electrons x Angstroem Tr[quadrupol] -14401.781502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002651 eV added-field ion interaction 1.052155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15697E-02 rms(broyden)= 0.15693E-02 rms(prec ) = 0.22732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 11.2886 6.4183 4.1229 2.6073 1.9115 1.8525 1.8525 1.3970 1.3062 1.3062 1.0228 1.0228 0.8880 0.6683 0.6683 0.6944 0.6944 0.0021 0.6725 0.5960 0.4399 0.4399 0.4567 0.3886 0.3766 0.1642 0.1663 0.1748 0.3413 0.2041 0.3094 0.3050 0.2372 0.2424 0.2454 0.2454 0.2829 0.2686 0.2756 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70180756 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403452.86525107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78218626 PAW double counting = 64815.73276721 -63194.83588614 entropy T*S EENTRO = -0.00230134 eigenvalues EBANDS = -2501.67608021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08342206 eV energy without entropy = -406.08112072 energy(sigma->0) = -406.08265495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4335 total energy-change (2. order) :-0.4610895E-04 (-0.1099739E-06) number of electron 674.0000010 magnetization -0.0034612 augmentation part 200.3621220 magnetization -0.0025875 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.301955 electrons x Angstroem Tr[quadrupol] -14401.788640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002667 eV added-field ion interaction 1.055367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18943E-02 rms(broyden)= 0.18940E-02 rms(prec ) = 0.27938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 11.3753 5.9126 4.5176 2.6176 1.9661 1.9661 1.8481 1.4116 1.4116 1.3552 1.0225 1.0225 0.8942 0.7305 0.7305 0.6751 0.6751 0.0002 0.6904 0.6126 0.5912 0.4243 0.4243 0.4013 0.1643 0.1662 0.1735 0.3593 0.3518 0.2034 0.3329 0.3095 0.2980 0.2455 0.2455 0.2369 0.2410 0.2829 0.2652 0.2731 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70500270 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.00212568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78248777 PAW double counting = 64815.67656184 -63194.77949057 entropy T*S EENTRO = -0.00230414 eigenvalues EBANDS = -2501.54293576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08346817 eV energy without entropy = -406.08116403 energy(sigma->0) = -406.08270013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3045 total energy-change (2. order) :-0.7300766E-04 (-0.3446034E-07) number of electron 674.0000010 magnetization -0.0015253 augmentation part 200.3621336 magnetization -0.0004691 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.302808 electrons x Angstroem Tr[quadrupol] -14401.749992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002682 eV added-field ion interaction 0.154882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20338E-02 rms(broyden)= 0.20336E-02 rms(prec ) = 0.29994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1720 11.3966 5.8896 5.1604 2.4586 2.4586 1.9845 1.7234 1.4752 1.4752 1.1845 1.1845 1.0045 1.0045 0.9053 0.6695 0.6695 0.6875 0.6567 0.6567 0.0033 0.5945 0.4407 0.4407 0.4071 0.3681 0.3681 0.3448 0.1644 0.1660 0.1727 0.1934 0.2115 0.3095 0.3051 0.2888 0.2827 0.2704 0.2704 0.2396 0.2445 0.2445 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80450334 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.10970718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78250827 PAW double counting = 64815.61283032 -63194.71591918 entropy T*S EENTRO = -0.00230487 eigenvalues EBANDS = -2500.53478754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08354118 eV energy without entropy = -406.08123631 energy(sigma->0) = -406.08277289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2961 total energy-change (2. order) :-0.2350590E-04 (-0.2834034E-07) number of electron 674.0000010 magnetization 0.0019054 augmentation part 200.3621195 magnetization 0.0024996 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.303317 electrons x Angstroem Tr[quadrupol] -14401.756660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002692 eV added-field ion interaction 0.155143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16247E-02 rms(broyden)= 0.16244E-02 rms(prec ) = 0.23950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 11.3632 7.1948 5.0278 2.6826 2.3821 1.8817 1.5438 1.4904 1.4904 1.4010 1.4010 1.0484 1.0484 0.8927 0.7532 0.7013 0.7013 0.0020 0.6559 0.6101 0.6101 0.5328 0.4469 0.4469 0.4141 0.3707 0.3535 0.1643 0.1660 0.1735 0.1735 0.2036 0.3234 0.3096 0.2954 0.2829 0.2861 0.2696 0.2657 0.2435 0.2435 0.2399 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80475501 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.22436156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78269872 PAW double counting = 64815.59168766 -63194.69491714 entropy T*S EENTRO = -0.00230459 eigenvalues EBANDS = -2500.42045846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08356468 eV energy without entropy = -406.08126010 energy(sigma->0) = -406.08279649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3524 total energy-change (2. order) :-0.4062508E-04 (-0.6165219E-07) number of electron 674.0000010 magnetization 0.0043673 augmentation part 200.3621043 magnetization 0.0041406 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.303870 electrons x Angstroem Tr[quadrupol] -14401.717243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002701 eV added-field ion interaction -0.751208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10513E-02 rms(broyden)= 0.10508E-02 rms(prec ) = 0.15304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 11.3540 7.5865 5.0739 2.8288 2.2022 2.0031 1.7625 1.3479 1.3479 1.3743 1.3743 1.3669 1.3669 0.8935 0.7848 0.7072 0.7072 0.0002 0.6578 0.6103 0.6103 0.5894 0.4211 0.4211 0.4092 0.4092 0.3553 0.3653 0.1646 0.1663 0.1713 0.1730 0.2024 0.3165 0.3069 0.2957 0.2840 0.2814 0.2695 0.2638 0.2430 0.2430 0.2409 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89839475 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.33579108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78292834 PAW double counting = 64815.57728992 -63194.68060204 entropy T*S EENTRO = -0.00230425 eigenvalues EBANDS = -2499.40285662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08360531 eV energy without entropy = -406.08130106 energy(sigma->0) = -406.08283723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3491 total energy-change (2. order) :-0.5892567E-04 (-0.6341693E-07) number of electron 674.0000010 magnetization -0.0007393 augmentation part 200.3621026 magnetization -0.0015617 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.304287 electrons x Angstroem Tr[quadrupol] -14401.674137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002709 eV added-field ion interaction -1.660120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79331E-03 rms(broyden)= 0.79263E-03 rms(prec ) = 0.11303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1636 11.3608 5.8197 3.4856 2.8328 2.0240 2.0240 1.4999 1.4999 1.3759 1.2851 1.1828 1.1828 1.0645 0.0044 0.7950 0.7216 0.7216 0.6328 0.6328 0.5949 0.5599 0.1648 0.1704 0.1704 0.1726 0.4032 0.4032 0.3650 0.3650 0.3289 0.3157 0.2344 0.2425 0.2554 0.2466 0.2676 0.2693 0.2948 0.2843 0.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98947506 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.37821017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78300100 PAW double counting = 64815.56520595 -63194.66841767 entropy T*S EENTRO = -0.00230336 eigenvalues EBANDS = -2498.45175071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08366424 eV energy without entropy = -406.08136088 energy(sigma->0) = -406.08289645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3365 total energy-change (2. order) :-0.6118415E-04 (-0.5566317E-07) number of electron 674.0000010 magnetization -0.0005703 augmentation part 200.3621480 magnetization -0.0003107 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.304397 electrons x Angstroem Tr[quadrupol] -14401.628617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002711 eV added-field ion interaction -2.568921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38918E-03 rms(broyden)= 0.38778E-03 rms(prec ) = 0.56886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 11.3908 5.8358 3.5368 2.9190 2.0027 2.0027 1.5055 1.5055 1.4177 1.2938 1.1692 1.1692 1.0616 0.8324 0.7282 0.7282 0.0044 0.6332 0.6332 0.5973 0.5601 0.4179 0.4179 0.4031 0.1649 0.1698 0.1698 0.1726 0.3506 0.3506 0.3282 0.3156 0.2307 0.2409 0.2946 0.2462 0.2554 0.2647 0.2696 0.2752 0.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.08067150 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.35971647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78279784 PAW double counting = 64815.49848572 -63194.60154918 entropy T*S EENTRO = -0.00230221 eigenvalues EBANDS = -2497.56144828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08372542 eV energy without entropy = -406.08142321 energy(sigma->0) = -406.08295802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2537 total energy-change (2. order) :-0.1045519E-04 (-0.1131479E-07) number of electron 674.0000010 magnetization -0.0005263 augmentation part 200.3621505 magnetization -0.0003115 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.304478 electrons x Angstroem Tr[quadrupol] -14401.582508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002712 eV added-field ion interaction -3.478052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32529E-03 rms(broyden)= 0.32364E-03 rms(prec ) = 0.48068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 11.4028 6.1023 3.6770 2.9202 2.0033 2.0033 1.5403 1.5403 1.3264 1.3264 1.2945 1.1477 1.0265 1.0265 0.0044 0.7224 0.7224 0.5921 0.5921 0.6067 0.6067 0.5963 0.5084 0.3974 0.3838 0.3838 0.1649 0.1702 0.1702 0.1731 0.3574 0.3281 0.3168 0.2357 0.2414 0.2469 0.2567 0.2667 0.2694 0.2860 0.2860 0.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17153966 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.35507855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78273447 PAW double counting = 64815.49680866 -63194.59988570 entropy T*S EENTRO = -0.00230213 eigenvalues EBANDS = -2496.65688795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08373588 eV energy without entropy = -406.08143374 energy(sigma->0) = -406.08296850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2874 total energy-change (2. order) :-0.1173621E-04 (-0.2337107E-07) number of electron 674.0000010 magnetization 0.0000349 augmentation part 200.3621650 magnetization 0.0001991 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.304605 electrons x Angstroem Tr[quadrupol] -14401.583371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002714 eV added-field ion interaction -3.479501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12903E-03 rms(broyden)= 0.12480E-03 rms(prec ) = 0.17516E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1838 11.4250 6.7755 4.1875 2.8802 2.0475 2.0475 2.0646 1.5464 1.3704 1.3704 1.2853 1.0963 1.0963 1.0823 0.0045 0.7682 0.7055 0.7055 0.6688 0.6688 0.5974 0.5692 0.5048 0.4094 0.4094 0.1649 0.1695 0.1707 0.1739 0.1873 0.3725 0.3563 0.3280 0.3175 0.2371 0.2871 0.2871 0.2818 0.2694 0.2669 0.2570 0.2432 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17008819 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.35829903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78268526 PAW double counting = 64815.48018891 -63194.58323103 entropy T*S EENTRO = -0.00230252 eigenvalues EBANDS = -2496.65221307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08374761 eV energy without entropy = -406.08144510 energy(sigma->0) = -406.08298011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2913 total energy-change (2. order) :-0.1035273E-04 (-0.2654383E-07) number of electron 674.0000010 magnetization 0.0001182 augmentation part 200.3621773 magnetization 0.0001280 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.304786 electrons x Angstroem Tr[quadrupol] -14401.536694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002718 eV added-field ion interaction -4.390944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10959E-03 rms(broyden)= 0.10459E-03 rms(prec ) = 0.15702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 11.4311 6.9516 4.2397 2.8500 2.1581 2.0529 2.0529 1.6087 1.3532 1.3532 1.2885 1.0991 1.0991 1.0789 0.0026 0.8077 0.7228 0.7228 0.6744 0.6744 0.6101 0.5673 0.5325 0.4604 0.4604 0.3977 0.1649 0.1769 0.1688 0.1718 0.1718 0.3655 0.3539 0.3277 0.3168 0.2369 0.2435 0.2479 0.2570 0.2670 0.2695 0.2819 0.2880 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.25864148 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.33261876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78255797 PAW double counting = 64815.45414041 -63194.55703006 entropy T*S EENTRO = -0.00230166 eigenvalues EBANDS = -2495.76648300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08375796 eV energy without entropy = -406.08145631 energy(sigma->0) = -406.08299074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2374 total energy-change (2. order) :-0.2340756E-05 (-0.8033325E-08) number of electron 674.0000010 magnetization 0.0001182 augmentation part 200.3621773 magnetization 0.0001280 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.304835 electrons x Angstroem Tr[quadrupol] -14401.490331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002719 eV added-field ion interaction -5.301155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.34843022 Ewald energy TEWEN = 353513.12870235 -Hartree energ DENC = -403453.32459564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78254025 PAW double counting = 64815.45449901 -63194.55737895 entropy T*S EENTRO = -0.00230185 eigenvalues EBANDS = -2494.86428900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08376030 eV energy without entropy = -406.08145846 energy(sigma->0) = -406.08299302 -------------------------------------------------------------------------------------------------------- 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 -73.7580 2 -73.7468 3 -73.7526 4 -73.7602 5 -73.7597 6 -73.7621 7 -73.7578 8 -73.7624 9 -73.7642 10 -73.7484 11 -73.7560 12 -73.7453 13 -73.7600 14 -73.7529 15 -73.7635 16 -73.7545 17 -74.2685 18 -74.2844 19 -74.2650 20 -74.2722 21 -74.2643 22 -74.2810 23 -74.2730 24 -74.2893 25 -74.2724 26 -74.2685 27 -74.2740 28 -74.2677 29 -74.2823 30 -74.2738 31 -74.2753 32 -74.2818 33 -74.2929 34 -74.2676 35 -74.2976 36 -74.2730 37 -74.2649 38 -74.2593 39 -74.2697 40 -74.2699 41 -74.2759 42 -74.2747 43 -74.2755 44 -74.2732 45 -74.2727 46 -74.2740 47 -74.2948 48 -74.2632 49 -73.7733 50 -73.7381 51 -73.7842 52 -73.7620 53 -73.7975 54 -73.7354 55 -73.7753 56 -73.7620 57 -73.7564 58 -73.7599 59 -73.7551 60 -73.7773 61 -73.7672 62 -73.7768 63 -73.7409 64 -73.7591 65 -38.2100 66 -48.3190 67 -40.6040 68 -40.8454 69 -75.5866 70 -76.2685 71 -77.7416 72 -78.7463 73 -95.5286 E-fermi : -0.1057 XC(G=0): -5.1377 alpha+bet : -5.3917 Fermi energy: -0.1056667726 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.2185 1.00000 2 -23.6622 1.00000 3 -21.3029 1.00000 4 -21.1783 1.00000 5 -10.5252 1.00000 6 -10.1006 1.00000 7 -9.7035 1.00000 8 -9.5390 1.00000 9 -9.2267 1.00000 10 -8.3468 1.00000 11 -8.2360 1.00000 12 -7.8679 1.00000 13 -7.8666 1.00000 14 -7.8642 1.00000 15 -7.8628 1.00000 16 -7.8614 1.00000 17 -7.8568 1.00000 18 -7.2334 1.00000 19 -7.1817 1.00000 20 -6.9887 1.00000 21 -6.9354 1.00000 22 -6.9318 1.00000 23 -6.9306 1.00000 24 -6.7933 1.00000 25 -6.7920 1.00000 26 -6.7902 1.00000 27 -6.7836 1.00000 28 -6.7786 1.00000 29 -6.7741 1.00000 30 -6.7719 1.00000 31 -6.7707 1.00000 32 -6.7670 1.00000 33 -6.3313 1.00000 34 -6.3299 1.00000 35 -6.3281 1.00000 36 -6.0427 1.00000 37 -6.0365 1.00000 38 -6.0312 1.00000 39 -6.0292 1.00000 40 -6.0273 1.00000 41 -6.0268 1.00000 42 -6.0220 1.00000 43 -6.0208 1.00000 44 -6.0183 1.00000 45 -6.0173 1.00000 46 -6.0156 1.00000 47 -6.0141 1.00000 48 -6.0129 1.00000 49 -6.0068 1.00000 50 -6.0059 1.00000 51 -5.9656 1.00000 52 -5.9274 1.00000 53 -5.9241 1.00000 54 -5.9225 1.00000 55 -5.8663 1.00000 56 -5.8620 1.00000 57 -5.8608 1.00000 58 -5.8579 1.00000 59 -5.8569 1.00000 60 -5.8526 1.00000 61 -5.6853 1.00000 62 -5.6836 1.00000 63 -5.6694 1.00000 64 -5.6657 1.00000 65 -5.6645 1.00000 66 -5.6582 1.00000 67 -5.5456 1.00000 68 -5.5448 1.00000 69 -5.5379 1.00000 70 -5.5365 1.00000 71 -5.5356 1.00000 72 -5.5325 1.00000 73 -5.4578 1.00000 74 -5.2024 1.00000 75 -5.1941 1.00000 76 -5.1916 1.00000 77 -5.1899 1.00000 78 -5.1874 1.00000 79 -5.1819 1.00000 80 -5.1221 1.00000 81 -5.0994 1.00000 82 -5.0933 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-.111E+02 -.105E+02 -.423E-05 0.153E-04 0.679E-03 ----------------------------------------------------------------------------------------------- -.775E+02 0.352E+01 0.117E+02 -.512E-12 -.256E-12 0.455E-11 0.775E+02 -.352E+01 -.114E+02 0.847E-04 0.112E-04 -.243E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00182 6.36672 0.02014 0.004067 -0.003051 -0.004034 9.61835 8.76700 0.01485 0.005975 -0.003572 0.002678 8.23295 6.36744 0.02140 -0.002562 -0.005127 -0.029606 6.84475 8.76758 0.02634 -0.001244 -0.002435 -0.014533 12.38670 3.96495 0.02159 0.005480 -0.000039 -0.010133 11.00417 1.56260 0.03031 -0.002312 -0.000977 -0.002880 9.61839 3.96494 0.02374 -0.000150 -0.004224 -0.017416 2.68949 1.56513 0.02138 0.000960 0.000304 0.006463 15.15962 8.76680 0.03000 0.003235 -0.001949 -0.005175 13.77157 6.36784 0.01681 0.004036 -0.001763 -0.008807 12.38712 8.76603 0.02156 0.003876 -0.001412 0.003082 5.45868 6.36735 0.01674 0.001246 -0.007025 -0.014398 8.23100 1.56204 0.02650 -0.000636 0.003579 -0.001134 6.84724 3.96353 0.02037 -0.004622 -0.001014 -0.010173 5.45986 1.56340 0.02670 0.003013 0.001696 -0.005882 4.07311 3.96383 0.01880 0.005293 0.000981 -0.016237 12.38788 7.16180 2.31769 0.002717 -0.001072 0.003015 11.00488 4.75813 2.31791 -0.014133 0.001361 -0.000460 9.61955 7.16455 2.31431 -0.008271 -0.001689 -0.008831 13.77324 4.76036 2.30731 0.014116 0.005268 0.015600 11.00435 9.56107 2.32249 -0.003775 -0.004364 0.010098 4.07916 2.36234 2.32319 0.002931 0.005163 -0.006961 8.23592 9.56686 2.31374 -0.005131 -0.020298 0.032240 12.39414 2.35772 2.32187 0.003916 0.008142 0.002528 8.23337 4.75942 2.31166 -0.002411 0.017629 -0.019004 6.84357 7.16178 2.31158 0.008851 0.003078 -0.002793 5.45979 4.75811 2.30597 0.000174 0.014547 0.022990 15.15968 7.15995 2.31528 0.006518 -0.001611 0.003877 9.61966 2.35559 2.32082 0.003117 0.002966 -0.002137 13.77280 9.56094 2.32628 0.008862 0.002601 -0.002799 6.84640 2.35969 2.32269 -0.005983 -0.005606 -0.008824 16.54732 9.55703 2.33281 0.004378 -0.009367 0.002943 5.46483 3.15468 4.58080 -0.043949 -0.010308 -0.083945 4.06835 5.55318 4.55350 0.020854 0.004386 -0.002930 2.68423 3.15275 4.57526 0.027183 0.008602 0.003069 12.38480 5.55108 4.57064 0.000008 0.006460 -0.021479 6.84558 0.75595 4.58815 0.004460 0.005027 -0.021513 11.00239 7.95737 4.58258 0.005884 0.007835 -0.022575 4.07401 0.75991 4.58402 0.002809 0.002810 -0.016419 13.77484 7.96357 4.57674 -0.004719 -0.012314 -0.011791 9.62414 5.55414 4.56567 -0.004652 0.004550 -0.026959 8.24316 3.14988 4.56805 -0.019040 0.026078 0.009007 6.84761 5.55895 4.55156 0.004291 -0.024868 0.020500 11.00929 3.14345 4.57814 -0.019071 0.029434 -0.020258 8.23071 7.97549 4.56084 0.011454 -0.037083 -0.002574 1.30168 0.75687 4.58832 0.002352 -0.005273 -0.022599 5.45996 7.95536 4.58725 -0.004526 -0.002151 -0.026994 9.62025 0.75280 4.59110 -0.007474 0.002003 -0.023538 6.84566 3.93944 6.83441 0.036611 0.024091 0.050191 5.45380 1.54144 6.88806 0.013740 0.031520 -0.004440 4.04675 3.94409 6.84665 0.071689 0.015160 -0.000998 8.23210 1.54479 6.88452 -0.000192 0.075987 0.090674 5.45710 6.35662 6.84152 0.041367 -0.024575 -0.061869 15.15458 8.75537 6.89228 0.010060 -0.007000 -0.003851 13.75594 6.36061 6.84198 0.008559 0.000474 0.018222 12.38571 8.75507 6.88804 -0.002687 0.004556 -0.010314 2.68033 1.54691 6.88828 0.005349 0.001476 -0.013393 12.38068 3.95046 6.88010 0.011614 0.006168 -0.017494 11.00085 1.54848 6.89527 0.005181 -0.002166 -0.027317 9.63599 3.94985 6.86073 -0.145471 -0.038511 0.148948 9.61841 8.76051 6.88336 0.002063 -0.004107 -0.015540 8.25195 6.37988 6.81860 -0.068549 0.096293 -0.299071 6.84766 8.76039 6.88715 -0.009185 -0.015402 -0.016238 11.00400 6.35663 6.88236 -0.009947 -0.001417 -0.039833 8.32837 3.61255 9.38523 -0.582784 2.933098 0.517754 8.06573 5.31858 8.86576 15.187977 14.098617 -30.639178 5.51853 4.83459 9.54056 2.858039 -0.772658 0.907632 4.70213 6.14055 9.51401 0.203659 2.690842 0.956852 7.77370 5.05731 9.46391 -14.816488 -15.580459 28.664678 4.73639 5.24795 9.28263 -3.167443 -1.679558 -1.842984 8.64142 3.58132 10.88847 3.994505 -5.329435 -4.726452 6.49034 4.70473 11.45896 -29.039758 10.875900 -3.118189 7.58852 4.23228 11.48944 25.374695 -7.394801 9.839910 ----------------------------------------------------------------------------------- total drift: -0.000442 0.000206 0.013776 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.8502503573 eV energy without entropy= -443.8479485109 energy(sigma->0) = -443.84948308 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.838 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.199 7.838 46 0.365 0.274 7.197 7.837 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.199 7.837 49 0.369 0.214 7.215 7.799 50 0.375 0.214 7.206 7.794 51 0.367 0.212 7.210 7.789 52 0.375 0.216 7.203 7.793 53 0.365 0.214 7.211 7.791 54 0.375 0.214 7.205 7.794 55 0.377 0.216 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.215 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.376 0.218 7.206 7.800 61 0.376 0.216 7.202 7.794 62 0.380 0.220 7.218 7.817 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.203 7.793 65 0.685 0.231 0.098 1.014 66 1.566 1.261 0.595 3.421 67 1.239 0.736 0.406 2.382 68 1.243 0.717 0.401 2.361 69 0.150 0.670 0.000 0.821 70 0.145 0.654 0.000 0.799 71 0.157 0.635 0.000 0.793 72 0.156 0.676 0.000 0.832 73 0.516 0.770 0.241 1.528 -------------------------------------------------- tot 29.54 21.96 462.59 514.10 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): 6651.508 User time (sec): 5447.743 System time (sec): 1203.764 Elapsed time (sec): 6654.065 Maximum memory used (kb): 212372. Average memory used (kb): N/A Minor page faults: 257015 Major page faults: 0 Voluntary context switches: 3455