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 2024.09.18 16:52:41 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- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.80 2 0.411 0.913 0.001- 1 2.77 4 2.77 3 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.80 19 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.79 19 2.79 26 2.80 4 0.161 0.913 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 12 2.77 3 2.77 23 2.79 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.911 0.163 0.001- 8 2.77 13 2.77 4 2.77 9 2.77 5 2.77 7 2.77 29 2.79 32 2.80 24 2.80 7 0.661 0.413 0.001- 5 2.77 6 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.79 29 2.79 25 2.80 8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 30 2.79 32 2.79 28 2.80 10 0.911 0.663 0.001- 12 2.77 11 2.77 1 2.77 16 2.77 9 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.661 0.913 0.001- 1 2.77 13 2.77 10 2.77 15 2.77 2 2.77 9 2.77 21 2.79 30 2.79 17 2.80 12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 14 2.77 4 2.77 3 2.77 28 2.79 26 2.79 27 2.80 13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.80 31 2.80 14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 12 2.77 13 2.77 25 2.79 31 2.79 27 2.80 15 0.411 0.163 0.001- 14 2.77 11 2.77 13 2.77 16 2.77 2 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.161 0.413 0.001- 5 2.77 12 2.77 10 2.77 8 2.77 15 2.77 14 2.77 20 2.79 22 2.80 27 2.80 17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 30 2.77 20 2.77 28 2.77 21 2.77 10 2.79 1 2.79 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77 25 2.77 5 2.79 7 2.79 1 2.79 19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 25 2.77 18 2.77 26 2.77 3 2.79 1 2.80 2 2.80 20 0.995 0.496 0.080- 36 2.76 34 2.76 28 2.77 27 2.77 22 2.77 24 2.77 35 2.77 17 2.77 18 2.77 16 2.79 10 2.80 5 2.80 21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.79 11 2.79 2 2.80 22 0.245 0.247 0.080- 39 2.76 35 2.76 33 2.77 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77 23 2.77 16 2.80 15 2.80 8 2.80 23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 8 2.79 2 2.79 24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.80 25 0.494 0.496 0.080- 41 2.76 42 2.76 43 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 14 2.79 3 2.79 7 2.80 26 0.245 0.746 0.080- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 43 2.77 19 2.77 23 2.78 12 2.79 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 43 2.76 28 2.77 20 2.77 33 2.77 22 2.77 26 2.77 31 2.77 25 2.77 16 2.80 12 2.80 14 2.80 28 0.995 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 32 2.77 17 2.77 30 2.78 12 2.79 10 2.79 9 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78 32 2.78 24 2.78 6 2.79 13 2.79 7 2.79 30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 17 2.77 32 2.77 29 2.77 21 2.77 28 2.78 31 2.78 9 2.79 11 2.79 13 2.80 31 0.494 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 29 2.78 30 2.78 15 2.79 14 2.79 13 2.80 32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 28 2.77 30 2.77 23 2.77 29 2.78 24 2.78 9 2.79 4 2.80 6 2.80 33 0.328 0.329 0.158- 31 2.76 35 2.77 22 2.77 43 2.77 27 2.77 34 2.77 37 2.77 42 2.77 39 2.78 49 2.80 51 2.80 50 2.80 34 0.078 0.579 0.158- 27 2.76 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77 36 2.78 53 2.79 55 2.79 51 2.81 35 0.079 0.329 0.158- 22 2.76 33 2.77 34 2.77 24 2.77 20 2.77 39 2.77 36 2.77 51 2.78 46 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.81 37 0.578 0.079 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.79 57 2.80 61 2.81 40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.76 37 2.77 47 2.77 48 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.80 56 2.80 41 0.578 0.578 0.158- 25 2.76 18 2.76 42 2.77 44 2.77 19 2.77 43 2.77 36 2.77 38 2.78 45 2.78 64 2.80 62 2.80 60 2.82 42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.76 41 2.77 48 2.77 44 2.77 37 2.77 43 2.77 33 2.77 49 2.79 60 2.82 52 2.83 43 0.328 0.579 0.158- 25 2.76 27 2.76 33 2.77 41 2.77 26 2.77 47 2.77 42 2.77 34 2.77 45 2.77 53 2.78 49 2.81 62 2.81 44 0.828 0.329 0.158- 24 2.76 29 2.76 18 2.77 42 2.77 41 2.77 48 2.77 46 2.77 36 2.77 35 2.78 58 2.79 59 2.80 60 2.82 45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77 41 2.78 63 2.80 61 2.80 62 2.82 46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78 35 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.829 0.158- 26 2.76 28 2.76 34 2.77 32 2.77 43 2.77 45 2.77 40 2.77 46 2.78 53 2.78 48 2.78 63 2.80 54 2.80 48 0.828 0.079 0.158- 30 2.76 32 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77 47 2.78 59 2.80 54 2.80 52 2.82 49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 62 2.79 42 2.79 33 2.80 51 2.81 53 2.81 43 2.81 50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 51 2.78 37 2.79 39 2.79 33 2.80 51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.78 50 2.78 55 2.79 33 2.80 53 2.80 49 2.81 34 2.81 52 0.662 0.162 0.237- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.236- 68 2.65 63 2.76 54 2.77 47 2.78 62 2.78 43 2.78 34 2.79 55 2.80 51 2.80 49 2.81 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80 40 2.80 55 0.909 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.78 40 2.79 51 2.79 34 2.79 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80 37 2.80 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.81 59 0.912 0.161 0.237- 54 2.77 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80 44 2.80 60 0.662 0.411 0.237- 49 2.75 58 2.76 52 2.77 59 2.77 62 2.77 64 2.77 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.26 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80 43 2.81 45 2.82 63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.80 64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.80 38 2.81 65 0.565 0.355 0.320- 66 2.11 66 0.446 0.571 0.309- 69 0.99 65 2.11 62 2.26 67 0.253 0.495 0.325- 70 0.97 68 1.51 68 0.117 0.631 0.324- 70 0.97 67 1.51 53 2.65 69 0.428 0.510 0.329- 66 0.99 70 0.158 0.534 0.314- 67 0.97 68 0.97 71 0.614 0.367 0.376- 72 0.308 0.505 0.391- 73 0.454 0.474 0.391- 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661169060 0.663064770 0.001123000 0.411185580 0.912995600 0.001027400 0.411229480 0.662989310 0.001186960 0.161158960 0.913085070 0.001115850 0.911240860 0.412920770 0.001168620 0.911181580 0.162994230 0.001143800 0.661241440 0.412987820 0.001115390 0.161084820 0.163038500 0.001111760 0.911195760 0.913041970 0.001244730 0.911171520 0.663040880 0.001187020 0.661178480 0.912996180 0.001145550 0.161130660 0.663027280 0.001209250 0.661284120 0.162913440 0.001146560 0.411218420 0.412994590 0.001190320 0.411229400 0.163022710 0.001181580 0.161169550 0.413012970 0.001166110 0.744646120 0.746122950 0.079981310 0.744636960 0.496240270 0.079959240 0.494559170 0.746280110 0.080062000 0.994869440 0.496268790 0.080109690 0.494492860 0.996208920 0.079984220 0.244528720 0.246542640 0.080110080 0.244648350 0.996317460 0.079881060 0.994836080 0.246530450 0.080168240 0.494292580 0.496378280 0.080053150 0.244543610 0.746048530 0.080078510 0.244390730 0.496294210 0.080184820 0.994854560 0.745791630 0.080075700 0.744592720 0.246266060 0.079971840 0.744613190 0.996170600 0.080018350 0.494194460 0.246416490 0.080083720 0.994834330 0.995811080 0.080102910 0.328152390 0.329243830 0.157822070 0.078268400 0.578959370 0.157573890 0.078754810 0.329225360 0.157888920 0.828095230 0.578686570 0.157352080 0.578445360 0.079250150 0.157489080 0.578220270 0.828860840 0.157449660 0.328244290 0.078805680 0.157411280 0.828092230 0.829233030 0.157313750 0.578401640 0.578404630 0.157583380 0.578524700 0.328877350 0.157374970 0.328401050 0.578737640 0.157765790 0.828148440 0.328859260 0.157506920 0.328033520 0.829168050 0.157388790 0.077869140 0.079101530 0.157349580 0.078419660 0.828514640 0.157722380 0.827936870 0.079299140 0.157536020 0.414699020 0.409711480 0.236677270 0.412539280 0.160214530 0.236404470 0.161046900 0.410854800 0.236662960 0.662098520 0.161642540 0.237478070 0.161613500 0.663270750 0.236099010 0.910974640 0.912371620 0.236545100 0.909393380 0.662669810 0.235839320 0.661572450 0.911602960 0.236525810 0.162039710 0.160453490 0.236449510 0.911112720 0.411347730 0.236516550 0.912039390 0.161346880 0.236598030 0.662304630 0.410998540 0.237462940 0.412134330 0.911076090 0.236586080 0.412918210 0.661831740 0.237021500 0.162220640 0.911978060 0.236513500 0.661714860 0.661425630 0.236658620 0.565354750 0.354751480 0.320399720 0.445514170 0.571121030 0.308666970 0.252713450 0.494818110 0.324993280 0.116994590 0.630675470 0.323608410 0.427715550 0.510162360 0.329282150 0.157794430 0.534246200 0.314380590 0.613601580 0.367210000 0.376006790 0.307800740 0.505455580 0.391313700 0.453641140 0.474040940 0.391273750 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 0.970586 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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) 0.66116906 0.66306477 0.00112300 0.41118558 0.91299560 0.00102740 0.41122948 0.66298931 0.00118696 0.16115896 0.91308507 0.00111585 0.91124086 0.41292077 0.00116862 0.91118158 0.16299423 0.00114380 0.66124144 0.41298782 0.00111539 0.16108482 0.16303850 0.00111176 0.91119576 0.91304197 0.00124473 0.91117152 0.66304088 0.00118702 0.66117848 0.91299618 0.00114555 0.16113066 0.66302728 0.00120925 0.66128412 0.16291344 0.00114656 0.41121842 0.41299459 0.00119032 0.41122940 0.16302271 0.00118158 0.16116955 0.41301297 0.00116611 0.74464612 0.74612295 0.07998131 0.74463696 0.49624027 0.07995924 0.49455917 0.74628011 0.08006200 0.99486944 0.49626879 0.08010969 0.49449286 0.99620892 0.07998422 0.24452872 0.24654264 0.08011008 0.24464835 0.99631746 0.07988106 0.99483608 0.24653045 0.08016824 0.49429258 0.49637828 0.08005315 0.24454361 0.74604853 0.08007851 0.24439073 0.49629421 0.08018482 0.99485456 0.74579163 0.08007570 0.74459272 0.24626606 0.07997184 0.74461319 0.99617060 0.08001835 0.49419446 0.24641649 0.08008372 0.99483433 0.99581108 0.08010291 0.32815239 0.32924383 0.15782207 0.07826840 0.57895937 0.15757389 0.07875481 0.32922536 0.15788892 0.82809523 0.57868657 0.15735208 0.57844536 0.07925015 0.15748908 0.57822027 0.82886084 0.15744966 0.32824429 0.07880568 0.15741128 0.82809223 0.82923303 0.15731375 0.57840164 0.57840463 0.15758338 0.57852470 0.32887735 0.15737497 0.32840105 0.57873764 0.15776579 0.82814844 0.32885926 0.15750692 0.32803352 0.82916805 0.15738879 0.07786914 0.07910153 0.15734958 0.07841966 0.82851464 0.15772238 0.82793687 0.07929914 0.15753602 0.41469902 0.40971148 0.23667727 0.41253928 0.16021453 0.23640447 0.16104690 0.41085480 0.23666296 0.66209852 0.16164254 0.23747807 0.16161350 0.66327075 0.23609901 0.91097464 0.91237162 0.23654510 0.90939338 0.66266981 0.23583932 0.66157245 0.91160296 0.23652581 0.16203971 0.16045349 0.23644951 0.91111272 0.41134773 0.23651655 0.91203939 0.16134688 0.23659803 0.66230463 0.41099854 0.23746294 0.41213433 0.91107609 0.23658608 0.41291821 0.66183174 0.23702150 0.16222064 0.91197806 0.23651350 0.66171486 0.66142563 0.23665862 0.56535475 0.35475148 0.32039972 0.44551417 0.57112103 0.30866697 0.25271345 0.49481811 0.32499328 0.11699459 0.63067547 0.32360841 0.42771555 0.51016236 0.32928215 0.15779443 0.53424620 0.31438059 0.61360158 0.36721000 0.37600679 0.30780074 0.50545558 0.39131370 0.45364114 0.47404094 0.39127375 position of ions in cartesian coordinates (Angst): 11.00598054 6.36644055 0.03262586 9.61991780 8.76616052 0.02984845 8.23450733 6.36571602 0.03448405 6.84839386 8.76701957 0.03241813 12.39184079 3.96467382 0.03395123 11.00572847 1.56499504 0.03323015 9.62049414 3.96531760 0.03240477 2.68972679 1.56542010 0.03229931 15.16373726 8.76660575 0.03616241 13.77760016 6.36621117 0.03448579 12.39156707 8.76616609 0.03328099 5.46189744 6.36608059 0.03513163 8.23469269 1.56421933 0.03331033 6.84855167 3.96538261 0.03458167 5.46296698 1.56526849 0.03432775 4.07638697 3.96555908 0.03387831 12.39191109 7.16392669 2.32364996 11.00659758 4.76466904 2.32300877 9.62009352 7.16543567 2.32599420 13.78105794 4.76494287 2.32737970 11.00482602 9.56513625 2.32373450 4.07776185 2.36718814 2.32739104 8.23542684 9.56617840 2.32073745 12.39627627 2.36707110 2.32908072 8.23181975 4.76599414 2.32573708 6.84691248 7.16321215 2.32647385 5.46071712 4.76518694 2.32956241 15.16411016 7.16074551 2.32639221 9.62038775 2.36453255 2.32337483 13.77767245 9.56476832 2.32472606 6.84508141 2.36597691 2.32662521 16.54985600 9.56131637 2.32718273 5.46333889 3.16124663 4.58511177 4.07718573 5.55889949 4.57790154 2.69819070 3.16106929 4.58705393 12.38892788 5.55628019 4.57145743 6.85248452 0.76092320 4.57543761 11.00541778 7.95833756 4.57429236 4.07606661 0.75665561 4.57317733 13.77778620 7.96191115 4.57034385 9.61903732 5.55357313 4.57817725 8.23715987 3.15772786 4.57212244 6.84915203 5.55677054 4.58347670 11.00461280 3.15755417 4.57595590 8.23332553 7.96128725 4.57252394 1.30182261 0.75949622 4.57138480 5.46225971 7.95501351 4.58221554 9.61884329 0.76139358 4.57680133 6.86894098 3.93385971 6.87604552 5.46192248 1.53830565 6.86812002 4.06306346 3.94483733 6.87562978 8.23667669 1.55201674 6.89931069 5.46860030 6.36841828 6.85924567 15.15756967 8.76016936 6.87220566 13.75582909 6.36264833 6.85170105 12.38821173 8.75278904 6.87164524 2.68598369 1.54060003 6.86942854 12.38170005 3.94957022 6.87137621 11.00610692 1.54917795 6.87374340 9.62125414 3.94621746 6.89887112 9.61979579 8.74773028 6.87339623 8.24681318 6.35460157 6.88604623 6.85402795 8.75639058 6.87128760 11.00294529 6.35070229 6.87550369 8.23457789 3.40615926 9.30838461 8.10535109 5.48363938 8.96751993 5.54480759 4.75101411 9.44183861 4.79322467 6.05545351 9.40160480 7.57009829 4.89834249 9.56644063 4.71101761 5.12958436 9.13351437 8.83854879 3.52578020 10.92390411 6.21452310 4.85315017 11.36860676 7.65729543 4.55152136 11.36744612 -------------------------------------------------------------------------------------------------------- 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 4627 (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 : 8984 total energy-change (2. order) : 0.4226567E+04 (-0.2537887E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14414.806378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009667 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66195935 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404732.88120871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48597907 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00016751 eigenvalues EBANDS = 2484.26205205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.56657375 eV energy without entropy = 4226.56674126 energy(sigma->0) = 4226.56662959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4326535E+04 (-0.3920517E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14414.806378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009667 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66195935 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404732.88120871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48597907 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00171788 eigenvalues EBANDS = -1842.27510516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.96869806 eV energy without entropy = -99.97041595 energy(sigma->0) = -99.96927069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3239866E+03 (-0.3025217E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14414.806378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009667 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66195935 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404732.88120871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48597907 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01288880 eigenvalues EBANDS = -2166.27291373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.95533572 eV energy without entropy = -423.96822451 energy(sigma->0) = -423.95963198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8749613E+01 (-0.8630064E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14414.806378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009667 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66195935 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404732.88120871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48597907 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01398404 eigenvalues EBANDS = -2175.02362192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.70494867 eV energy without entropy = -432.71893271 energy(sigma->0) = -432.70961001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2928907E+00 (-0.2922453E+00) number of electron 674.0000008 magnetization 69.8993235 augmentation part 188.0248300 magnetization 53.2150990 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14414.806378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98456E+01 rms(broyden)= 0.98452E+01 rms(prec ) = 0.99324E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66195935 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404732.88120871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48597907 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01398323 eigenvalues EBANDS = -2175.31651184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.99783940 eV energy without entropy = -433.01182263 energy(sigma->0) = -433.00250048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9656 total energy-change (2. order) : 0.2849575E+02 (-0.1056024E+02) number of electron 674.0000009 magnetization 68.0869302 augmentation part 200.7829940 magnetization 52.8964637 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.445361 electrons x Angstroem Tr[quadrupol] -14398.650860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061117 eV added-field ion interaction 7.668244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83913E+01 rms(broyden)= 0.83901E+01 rms(prec ) = 0.95451E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 0.6973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.25941970 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -403808.34277801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.81514372 PAW double counting = 51910.01464033 -50202.36751692 entropy T*S EENTRO = -0.00492716 eigenvalues EBANDS = -2992.06211152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50209406 eV energy without entropy = -404.49716690 energy(sigma->0) = -404.50045168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11553 total energy-change (2. order) :-0.4715285E+03 (-0.4568353E+02) number of electron 674.0000008 magnetization 66.8489477 augmentation part 181.1877648 magnetization 49.7482163 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -7.488221 electrons x Angstroem Tr[quadrupol] -14412.227939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.640461 eV added-field ion interaction -285.491545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15961E+02 rms(broyden)= 0.15960E+02 rms(prec ) = 0.21892E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4503 0.8080 0.0926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1066.52028682 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404658.20073019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.84974103 PAW double counting = 54363.82626633 -52674.84493192 entropy T*S EENTRO = 0.00127295 eigenvalues EBANDS = -2293.36857214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -876.03063133 eV energy without entropy = -876.03190428 energy(sigma->0) = -876.03105564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) : 0.3910607E+03 (-0.8989778E+01) number of electron 674.0000008 magnetization 63.1747417 augmentation part 193.5634765 magnetization 51.5436905 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.591321 electrons x Angstroem Tr[quadrupol] -14421.446470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010230 eV added-field ion interaction -17.251485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92870E+01 rms(broyden)= 0.92867E+01 rms(prec ) = 0.10450E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5417 1.2139 0.2609 0.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.39057795 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404647.22655375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.69446318 PAW double counting = 55894.01665600 -54224.73730956 entropy T*S EENTRO = 0.00908571 eigenvalues EBANDS = -2162.30290416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.96994884 eV energy without entropy = -484.97903455 energy(sigma->0) = -484.97297741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.1610866E+02 (-0.7241328E+01) number of electron 674.0000009 magnetization 59.5082366 augmentation part 197.3217394 magnetization 46.5968866 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -2.876222 electrons x Angstroem Tr[quadrupol] -14400.018777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.242021 eV added-field ion interaction -118.238748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93404E+01 rms(broyden)= 0.93402E+01 rms(prec ) = 0.13090E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7326 1.9631 0.5714 0.2885 0.1074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1235.17152348 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -403997.78563350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.57267319 PAW double counting = 59689.85431240 -58058.76380692 entropy T*S EENTRO = 0.01063530 eigenvalues EBANDS = -2696.32434704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.07860730 eV energy without entropy = -501.08924260 energy(sigma->0) = -501.08215240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10398 total energy-change (2. order) : 0.1172275E+03 (-0.4608170E+01) number of electron 674.0000009 magnetization 58.2701255 augmentation part 198.8592988 magnetization 43.2062859 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -3.400929 electrons x Angstroem Tr[quadrupol] -14442.123860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.338379 eV added-field ion interaction -149.956106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43382E+01 rms(broyden)= 0.43379E+01 rms(prec ) = 0.57406E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6710 1.8801 0.5558 0.5558 0.2540 0.1093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1203.35780710 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404927.51258604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.17350991 PAW double counting = 62402.04235782 -60781.49564249 entropy T*S EENTRO = 0.00935315 eigenvalues EBANDS = -1613.61191615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.85108091 eV energy without entropy = -383.86043406 energy(sigma->0) = -383.85419862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) : 0.1403658E+02 (-0.2434948E+01) number of electron 674.0000009 magnetization 57.0959461 augmentation part 199.5251340 magnetization 39.5319943 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -3.117489 electrons x Angstroem Tr[quadrupol] -14445.608513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.284327 eV added-field ion interaction -100.252677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30246E+01 rms(broyden)= 0.30243E+01 rms(prec ) = 0.33309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6523 1.8886 0.6719 0.6719 0.1092 0.3400 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1253.11528839 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404893.73406454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.98272058 PAW double counting = 62115.15400852 -60491.35705570 entropy T*S EENTRO = -0.00392468 eigenvalues EBANDS = -1686.15751036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.81450199 eV energy without entropy = -369.81057731 energy(sigma->0) = -369.81319376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) : 0.1588636E+01 (-0.9135903E+00) number of electron 674.0000009 magnetization 55.8588400 augmentation part 201.3017482 magnetization 39.2334346 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.184330 electrons x Angstroem Tr[quadrupol] -14436.484433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041035 eV added-field ion interaction -41.619476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27436E+01 rms(broyden)= 0.27431E+01 rms(prec ) = 0.34135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 2.0851 0.5841 0.5841 0.5187 0.1091 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.99178125 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404628.74714583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.81283496 PAW double counting = 62068.05220212 -60447.76489930 entropy T*S EENTRO = 0.01998887 eigenvalues EBANDS = -2001.77666371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.22586585 eV energy without entropy = -368.24585472 energy(sigma->0) = -368.23252880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10225 total energy-change (2. order) : 0.6233931E+00 (-0.4707053E+00) number of electron 674.0000009 magnetization 54.9389504 augmentation part 201.1863828 magnetization 39.1707274 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.647107 electrons x Angstroem Tr[quadrupol] -14430.768733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012251 eV added-field ion interaction -26.601939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16780E+01 rms(broyden)= 0.16779E+01 rms(prec ) = 0.18800E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6213 2.0550 0.6463 0.6463 0.4820 0.4820 0.1091 0.2620 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.03810331 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404531.50011276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29292214 PAW double counting = 62420.78575101 -60804.74508071 entropy T*S EENTRO = -0.01613979 eigenvalues EBANDS = -2105.64395171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60247272 eV energy without entropy = -367.58633292 energy(sigma->0) = -367.59709279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.1720588E+01 (-0.1886890E+00) number of electron 674.0000009 magnetization 54.0396905 augmentation part 200.9918944 magnetization 37.7673374 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.375790 electrons x Angstroem Tr[quadrupol] -14427.178295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004131 eV added-field ion interaction -13.205934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13822E+01 rms(broyden)= 0.13822E+01 rms(prec ) = 0.14993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6070 2.0389 0.7034 0.7034 0.4890 0.4890 0.1091 0.4021 0.2642 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.44222751 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404470.61196917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.16531247 PAW double counting = 62170.22781210 -60552.19483503 entropy T*S EENTRO = -0.00443555 eigenvalues EBANDS = -2181.53320836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.32306022 eV energy without entropy = -369.31862467 energy(sigma->0) = -369.32158171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10291 total energy-change (2. order) :-0.2927944E+01 (-0.1129403E+00) number of electron 674.0000009 magnetization 50.3865535 augmentation part 200.8947482 magnetization 34.2300418 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.083537 electrons x Angstroem Tr[quadrupol] -14424.041381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction -2.935656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13684E+01 rms(broyden)= 0.13684E+01 rms(prec ) = 0.15321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6750 1.9983 1.0704 1.0704 0.5973 0.5973 0.5353 0.1091 0.2757 0.2757 0.2202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.71643267 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404410.50867456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.25167216 PAW double counting = 61999.67349672 -60380.62853372 entropy T*S EENTRO = 0.00084182 eigenvalues EBANDS = -2253.94227559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.25100471 eV energy without entropy = -372.25184652 energy(sigma->0) = -372.25128531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12059 total energy-change (2. order) :-0.1035142E+02 (-0.3870804E+00) number of electron 674.0000009 magnetization 47.8880742 augmentation part 200.6255875 magnetization 32.6143411 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.814911 electrons x Angstroem Tr[quadrupol] -14413.595170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019428 eV added-field ion interaction 52.951435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99995E+00 rms(broyden)= 0.99987E+00 rms(prec ) = 0.10814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6994 1.7468 1.7468 0.8596 0.8596 0.6207 0.6207 0.1091 0.3807 0.2698 0.2698 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.58429954 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404193.38394692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.27750058 PAW double counting = 61674.50947000 -60054.74586847 entropy T*S EENTRO = -0.00044053 eigenvalues EBANDS = -2530.02947317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60242318 eV energy without entropy = -382.60198265 energy(sigma->0) = -382.60227634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.3722213E+01 (-0.1403414E+00) number of electron 674.0000009 magnetization 47.1093350 augmentation part 200.5751407 magnetization 32.5401121 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.064788 electrons x Angstroem Tr[quadrupol] -14409.009169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033169 eV added-field ion interaction 78.718738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93200E+00 rms(broyden)= 0.93196E+00 rms(prec ) = 0.10097E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6757 1.7767 1.7767 0.8628 0.8628 0.6345 0.6345 0.1091 0.3552 0.3552 0.2679 0.2679 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.33786178 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404094.35407543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.91433561 PAW double counting = 61498.96707764 -59878.37505776 entropy T*S EENTRO = -0.00742908 eigenvalues EBANDS = -2656.99338456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.32463601 eV energy without entropy = -386.31720693 energy(sigma->0) = -386.32215965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) :-0.4321011E+00 (-0.3090499E-01) number of electron 674.0000009 magnetization 45.3751982 augmentation part 200.5045203 magnetization 31.1508418 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 1.032344 electrons x Angstroem Tr[quadrupol] -14408.739280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031179 eV added-field ion interaction 79.400324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84974E+00 rms(broyden)= 0.84973E+00 rms(prec ) = 0.93069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6871 1.7430 1.7430 0.9044 0.9044 0.7180 0.7180 0.5368 0.5368 0.1091 0.2795 0.2664 0.2664 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.02143747 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404090.17322887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.74018786 PAW double counting = 61473.99634588 -59853.05387806 entropy T*S EENTRO = -0.01101715 eigenvalues EBANDS = -2662.46262005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.75673711 eV energy without entropy = -386.74571996 energy(sigma->0) = -386.75306472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11062 total energy-change (2. order) :-0.2752800E+01 (-0.4922489E-01) number of electron 674.0000009 magnetization 43.4324554 augmentation part 200.4614600 magnetization 29.8157479 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.033433 electrons x Angstroem Tr[quadrupol] -14407.887337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031244 eV added-field ion interaction 73.317362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86578E+00 rms(broyden)= 0.86578E+00 rms(prec ) = 0.97803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 1.8740 1.8740 1.0685 1.0685 0.7261 0.7261 0.6029 0.6029 0.1091 0.3674 0.2679 0.2679 0.2530 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.93841011 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404089.47171343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.80695161 PAW double counting = 61463.30040756 -59842.14724520 entropy T*S EENTRO = -0.01311121 eigenvalues EBANDS = -2658.10927225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.50953702 eV energy without entropy = -389.49642581 energy(sigma->0) = -389.50516661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11488 total energy-change (2. order) :-0.2421265E+01 (-0.5455547E-01) number of electron 674.0000009 magnetization 40.3246102 augmentation part 200.3782658 magnetization 27.3845895 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.000263 electrons x Angstroem Tr[quadrupol] -14407.897972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029271 eV added-field ion interaction 67.979663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79161E+00 rms(broyden)= 0.79161E+00 rms(prec ) = 0.89907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7622 2.2563 2.2563 1.2332 1.2332 0.6149 0.6149 0.7183 0.7183 0.4241 0.1091 0.2762 0.2762 0.2778 0.2049 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.60268441 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404103.46400063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.10425055 PAW double counting = 61422.64226376 -59800.90703871 entropy T*S EENTRO = -0.00998222 eigenvalues EBANDS = -2640.08501502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.93080208 eV energy without entropy = -391.92081986 energy(sigma->0) = -391.92747467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12297 total energy-change (2. order) :-0.3623200E+01 (-0.1012003E+00) number of electron 674.0000009 magnetization 37.4089931 augmentation part 200.2387524 magnetization 25.3906623 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.902603 electrons x Angstroem Tr[quadrupol] -14408.885072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023834 eV added-field ion interaction 58.649459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60703E+00 rms(broyden)= 0.60701E+00 rms(prec ) = 0.66298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7846 2.5178 2.5178 1.3141 1.3141 0.6263 0.6263 0.7083 0.7083 0.4468 0.4468 0.1091 0.2671 0.2671 0.2723 0.2092 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.27791696 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404140.08963924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.36135685 PAW double counting = 61320.56103955 -59697.51463531 entropy T*S EENTRO = -0.01211516 eigenvalues EBANDS = -2596.32396175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.55400232 eV energy without entropy = -395.54188716 energy(sigma->0) = -395.54996393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11957 total energy-change (2. order) :-0.3020025E+01 (-0.7120177E-01) number of electron 674.0000009 magnetization 35.0713984 augmentation part 200.1418695 magnetization 23.9832071 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.838191 electrons x Angstroem Tr[quadrupol] -14409.868251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020554 eV added-field ion interaction 49.462377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50893E+00 rms(broyden)= 0.50891E+00 rms(prec ) = 0.51901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7915 2.6268 2.6268 1.4082 1.4082 0.6374 0.6374 0.7163 0.7163 0.5124 0.5124 0.1091 0.3332 0.2693 0.2693 0.2667 0.2050 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.09411515 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404170.24308886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.01723345 PAW double counting = 61226.90735428 -59602.91926981 entropy T*S EENTRO = -0.01186545 eigenvalues EBANDS = -2558.60454197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.57402742 eV energy without entropy = -398.56216197 energy(sigma->0) = -398.57007227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.2080364E+01 (-0.3537350E-01) number of electron 674.0000009 magnetization 31.6342201 augmentation part 200.1245364 magnetization 21.2527430 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.809865 electrons x Angstroem Tr[quadrupol] -14410.486690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019188 eV added-field ion interaction 45.374503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50580E+00 rms(broyden)= 0.50579E+00 rms(prec ) = 0.52876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8327 3.4072 2.2997 1.5094 1.5094 0.8585 0.8585 0.6261 0.6261 0.5962 0.5962 0.4746 0.1091 0.3173 0.2686 0.2686 0.2570 0.2046 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.00760696 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404180.16941225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.38362583 PAW double counting = 61194.64666188 -59570.66047407 entropy T*S EENTRO = -0.01209273 eigenvalues EBANDS = -2545.03634250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.65439107 eV energy without entropy = -400.64229834 energy(sigma->0) = -400.65036016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12191 total energy-change (2. order) :-0.2598899E+01 (-0.6003487E-01) number of electron 674.0000009 magnetization 26.6223580 augmentation part 200.1007126 magnetization 17.3960566 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.731697 electrons x Angstroem Tr[quadrupol] -14410.996334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015663 eV added-field ion interaction 34.445596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55399E+00 rms(broyden)= 0.55399E+00 rms(prec ) = 0.59214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8790 4.4725 2.0966 1.5523 1.5523 1.0642 1.0642 0.6279 0.6279 0.6310 0.6310 0.4853 0.1091 0.3459 0.2691 0.2691 0.2612 0.2362 0.2055 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.08222575 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404188.06286372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35897196 PAW double counting = 61175.72954317 -59551.99547873 entropy T*S EENTRO = -0.01464917 eigenvalues EBANDS = -2526.53707484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.25328979 eV energy without entropy = -403.23864062 energy(sigma->0) = -403.24840673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12851 total energy-change (2. order) :-0.2881975E+01 (-0.9758002E-01) number of electron 674.0000009 magnetization 23.0803410 augmentation part 200.0512762 magnetization 15.8716311 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.567519 electrons x Angstroem Tr[quadrupol] -14411.958454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009423 eV added-field ion interaction 23.330187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56303E+00 rms(broyden)= 0.56302E+00 rms(prec ) = 0.58892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8881 5.0018 2.0934 1.6155 1.6155 1.1203 1.1203 0.6299 0.6299 0.6461 0.6461 0.4505 0.1091 0.4051 0.2736 0.2736 0.2812 0.2594 0.2057 0.2004 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.97305668 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404200.05936817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06133074 PAW double counting = 61154.64888477 -59531.19256918 entropy T*S EENTRO = -0.02924708 eigenvalues EBANDS = -2503.72338849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.13526492 eV energy without entropy = -406.10601784 energy(sigma->0) = -406.12551589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11938 total energy-change (2. order) :-0.1742032E+01 (-0.4968273E-01) number of electron 674.0000009 magnetization 20.9555134 augmentation part 199.9848469 magnetization 15.4485359 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.483687 electrons x Angstroem Tr[quadrupol] -14413.860878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006844 eV added-field ion interaction 37.201641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53794E+00 rms(broyden)= 0.53793E+00 rms(prec ) = 0.55127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8494 5.0244 2.0989 1.6224 1.6224 1.1215 1.1215 0.6301 0.6301 0.6457 0.6457 0.4452 0.4093 0.1091 0.2743 0.2743 0.2789 0.2594 0.2058 0.2003 0.1842 0.0341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.84708900 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404213.55305510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.65453956 PAW double counting = 61130.78835615 -59507.29551723 entropy T*S EENTRO = -0.03222084 eigenvalues EBANDS = -2504.47252415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.87729682 eV energy without entropy = -407.84507598 energy(sigma->0) = -407.86655654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.9937751E+00 (-0.1646719E-01) number of electron 674.0000009 magnetization 22.7478957 augmentation part 199.9401904 magnetization 18.3215435 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.426727 electrons x Angstroem Tr[quadrupol] -14414.942119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005327 eV added-field ion interaction 39.186691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55039E+00 rms(broyden)= 0.55039E+00 rms(prec ) = 0.56436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8805 5.0717 2.0442 1.5492 1.5492 1.1594 1.1739 1.1739 0.6296 0.6296 0.6721 0.6721 0.4777 0.4777 0.1091 0.3285 0.2789 0.2675 0.2675 0.2556 0.2049 0.2006 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.83365635 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404227.08239461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86525616 PAW double counting = 61104.78494407 -59481.08991014 entropy T*S EENTRO = -0.02450490 eigenvalues EBANDS = -2493.34415464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87107190 eV energy without entropy = -408.84656701 energy(sigma->0) = -408.86290361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) : 0.5215960E+00 (-0.7930760E-02) number of electron 674.0000009 magnetization 27.0572260 augmentation part 199.9791822 magnetization 21.5544084 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.510530 electrons x Angstroem Tr[quadrupol] -14414.598092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007625 eV added-field ion interaction 51.452097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53181E+00 rms(broyden)= 0.53181E+00 rms(prec ) = 0.55364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 5.2752 2.8507 2.0281 1.5602 1.5602 1.2645 1.2645 0.6305 0.6305 0.7149 0.7149 0.5303 0.5017 0.1091 0.3632 0.3162 0.2701 0.2701 0.2608 0.2553 0.2048 0.2005 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.09676471 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404216.70637836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30561397 PAW double counting = 61122.21825213 -59498.64048296 entropy T*S EENTRO = -0.03126665 eigenvalues EBANDS = -2515.77801455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.34947590 eV energy without entropy = -408.31820925 energy(sigma->0) = -408.33905369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12096 total energy-change (2. order) : 0.1072582E+01 (-0.2470507E-01) number of electron 674.0000009 magnetization 29.7685698 augmentation part 200.0134469 magnetization 21.6909487 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.559675 electrons x Angstroem Tr[quadrupol] -14412.267428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009164 eV added-field ion interaction 36.366650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47464E+00 rms(broyden)= 0.47462E+00 rms(prec ) = 0.48931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0354 5.8762 4.4633 2.0045 1.6131 1.6131 1.3126 1.3126 0.7359 0.7359 0.6306 0.6306 0.5795 0.4853 0.4853 0.1091 0.3483 0.2861 0.2708 0.2708 0.2617 0.2423 0.2048 0.2005 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.00977911 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404199.90000187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44828423 PAW double counting = 61169.89807491 -59546.50204058 entropy T*S EENTRO = -0.01884150 eigenvalues EBANDS = -2517.39818359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.27689349 eV energy without entropy = -407.25805198 energy(sigma->0) = -407.27061299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11069 total energy-change (2. order) :-0.1905732E+00 (-0.1083665E-01) number of electron 674.0000009 magnetization 32.9746780 augmentation part 200.0108829 magnetization 23.7820902 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.606809 electrons x Angstroem Tr[quadrupol] -14412.792820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010772 eV added-field ion interaction 55.723838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54912E+00 rms(broyden)= 0.54911E+00 rms(prec ) = 0.57386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 5.7929 5.9621 1.9441 1.6447 1.6447 1.3319 1.3319 0.7542 0.7542 0.6299 0.6299 0.5922 0.5144 0.5144 0.1091 0.3546 0.2910 0.2706 0.2706 0.2645 0.2475 0.2047 0.2006 0.1768 0.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.36535796 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404200.90041411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57649383 PAW double counting = 61208.32749379 -59585.01691264 entropy T*S EENTRO = -0.01032464 eigenvalues EBANDS = -2535.99519671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.46746671 eV energy without entropy = -407.45714207 energy(sigma->0) = -407.46402517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10395 total energy-change (2. order) : 0.5123287E+00 (-0.6770546E-02) number of electron 674.0000009 magnetization 23.9638959 augmentation part 200.0101910 magnetization 13.9337922 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.648079 electrons x Angstroem Tr[quadrupol] -14412.837304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012288 eV added-field ion interaction 67.248228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63597E+00 rms(broyden)= 0.63597E+00 rms(prec ) = 0.65825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9853 7.4627 2.0552 2.0362 1.6716 1.6716 1.1388 1.2839 1.2839 0.7642 0.7642 0.6301 0.6301 0.6222 0.5066 0.5066 0.1091 0.3561 0.3008 0.2703 0.2703 0.2620 0.2502 0.2048 0.2006 0.1764 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.88823312 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404201.22194000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35581090 PAW double counting = 61253.42787675 -59630.25898975 entropy T*S EENTRO = -0.00617871 eigenvalues EBANDS = -2547.32598609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.95513798 eV energy without entropy = -406.94895928 energy(sigma->0) = -406.95307841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13052 total energy-change (2. order) :-0.1865043E+01 (-0.4945561E-01) number of electron 674.0000009 magnetization 17.9056616 augmentation part 199.9946703 magnetization 10.8846695 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.486820 electrons x Angstroem Tr[quadrupol] -14414.619439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006933 eV added-field ion interaction 51.967598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50996E+00 rms(broyden)= 0.50994E+00 rms(prec ) = 0.53448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1076 10.0844 2.0413 2.0413 2.0681 1.7729 1.7729 1.2694 1.2694 0.8191 0.8191 0.6290 0.6290 0.5629 0.5629 0.5418 0.4372 0.1091 0.3530 0.2995 0.2699 0.2699 0.2615 0.2487 0.2049 0.2005 0.1764 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.61295747 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404220.03075953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17061634 PAW double counting = 61165.05394965 -59541.70076233 entropy T*S EENTRO = -0.02367931 eigenvalues EBANDS = -2513.08853918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.82018109 eV energy without entropy = -408.79650178 energy(sigma->0) = -408.81228798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13272 total energy-change (2. order) :-0.8565065E+00 (-0.4061702E-01) number of electron 674.0000009 magnetization 10.7898480 augmentation part 199.9381172 magnetization 6.7126362 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.175867 electrons x Angstroem Tr[quadrupol] -14415.564174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000905 eV added-field ion interaction 10.378041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58942E+00 rms(broyden)= 0.58940E+00 rms(prec ) = 0.59974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2271 13.5598 2.2409 2.2409 2.1029 1.8131 1.8131 1.2697 1.2697 0.8764 0.8764 0.6290 0.6290 0.6039 0.6039 0.4850 0.4850 0.1091 0.3561 0.3099 0.2691 0.2691 0.2746 0.2559 0.2456 0.2048 0.2005 0.1764 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.02942827 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404244.27490459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29109207 PAW double counting = 61140.35686128 -59517.08672537 entropy T*S EENTRO = -0.02633910 eigenvalues EBANDS = -2447.15213589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67668755 eV energy without entropy = -409.65034844 energy(sigma->0) = -409.66790784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12753 total energy-change (2. order) :-0.9987285E+00 (-0.2925757E-01) number of electron 674.0000009 magnetization 5.8698026 augmentation part 199.8974033 magnetization 4.2155619 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.007186 electrons x Angstroem Tr[quadrupol] -14418.280912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.552710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48870E+00 rms(broyden)= 0.48868E+00 rms(prec ) = 0.49459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 15.6344 2.2755 2.2755 2.0795 1.8111 1.8111 1.2596 1.2596 0.9090 0.9090 0.6289 0.6289 0.5830 0.5830 0.5182 0.4723 0.1091 0.3767 0.3294 0.2713 0.2713 0.2728 0.2515 0.2558 0.2558 0.2049 0.2005 0.1764 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09958116 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404278.10994385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28947383 PAW double counting = 61110.71720555 -59487.40226106 entropy T*S EENTRO = 0.01074623 eigenvalues EBANDS = -2402.46625373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67541607 eV energy without entropy = -410.68616230 energy(sigma->0) = -410.67899814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11499 total energy-change (2. order) :-0.6880194E+00 (-0.1176216E-01) number of electron 674.0000009 magnetization 4.3677833 augmentation part 199.9094284 magnetization 3.3606366 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.111771 electrons x Angstroem Tr[quadrupol] -14419.831835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction -9.263551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30702E+00 rms(broyden)= 0.30702E+00 rms(prec ) = 0.31867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 16.0205 2.2722 2.2722 2.0537 1.8160 1.8160 1.2590 1.2590 0.9188 0.9188 0.6289 0.6289 0.5698 0.5698 0.5608 0.4588 0.1091 0.3687 0.3121 0.2547 0.2547 0.2698 0.2698 0.2649 0.2505 0.1763 0.2059 0.2013 0.2013 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.38837649 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404294.50536039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56363288 PAW double counting = 61096.61837159 -59473.44124846 entropy T*S EENTRO = 0.01169670 eigenvalues EBANDS = -2377.18494005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.36343545 eV energy without entropy = -411.37513215 energy(sigma->0) = -411.36733435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.1300535E+00 (-0.2192510E-02) number of electron 674.0000009 magnetization 4.7300432 augmentation part 199.9330457 magnetization 3.9730319 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.144232 electrons x Angstroem Tr[quadrupol] -14420.260468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000609 eV added-field ion interaction -12.384260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25160E+00 rms(broyden)= 0.25160E+00 rms(prec ) = 0.26512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 16.0831 2.3220 2.3220 1.9774 1.8648 1.8648 1.2685 1.2685 0.9052 0.9052 0.6282 0.6282 0.5562 0.5562 0.5690 0.5690 0.5668 0.4808 0.1091 0.3580 0.3073 0.2697 0.2697 0.2738 0.2562 0.2482 0.2048 0.2005 0.1899 0.1764 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.26742422 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404297.11586406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39241656 PAW double counting = 61103.78184737 -59480.79839283 entropy T*S EENTRO = 0.00545430 eigenvalues EBANDS = -2371.21241034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.49348899 eV energy without entropy = -411.49894329 energy(sigma->0) = -411.49530709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) :-0.1019731E+00 (-0.8926855E-03) number of electron 674.0000009 magnetization 4.6704471 augmentation part 199.9557795 magnetization 3.8886547 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.143886 electrons x Angstroem Tr[quadrupol] -14420.086680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000606 eV added-field ion interaction -12.354612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23165E+00 rms(broyden)= 0.23165E+00 rms(prec ) = 0.24112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 18.1245 2.4363 2.4363 2.0939 2.0939 1.7079 1.3735 1.3735 0.9559 0.9559 0.8515 0.8515 0.6296 0.6296 0.6173 0.6173 0.4867 0.4867 0.1091 0.3960 0.3570 0.2996 0.2697 0.2697 0.2639 0.2494 0.2494 0.2048 0.2005 0.1889 0.1764 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.29707528 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404290.88601662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25695068 PAW double counting = 61126.18898981 -59503.45661358 entropy T*S EENTRO = 0.00649407 eigenvalues EBANDS = -2377.18837751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59546207 eV energy without entropy = -411.60195614 energy(sigma->0) = -411.59762676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12252 total energy-change (2. order) :-0.4337551E+00 (-0.3918158E-02) number of electron 674.0000009 magnetization 3.6181681 augmentation part 200.0115951 magnetization 2.8883681 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.160651 electrons x Angstroem Tr[quadrupol] -14419.784947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000755 eV added-field ion interaction -13.794099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18606E+00 rms(broyden)= 0.18606E+00 rms(prec ) = 0.19498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 19.4476 2.3316 2.3316 2.1352 2.1352 1.6197 1.4661 1.4661 1.0279 1.0279 0.8352 0.8352 0.6293 0.6293 0.5886 0.5886 0.5084 0.5084 0.4758 0.1091 0.3594 0.3411 0.3017 0.2698 0.2698 0.2625 0.2491 0.2432 0.2048 0.2005 0.1888 0.1764 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.85743884 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404272.30946869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69231963 PAW double counting = 61172.87549889 -59550.71316832 entropy T*S EENTRO = 0.00592037 eigenvalues EBANDS = -2393.62379368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.02921717 eV energy without entropy = -412.03513754 energy(sigma->0) = -412.03119063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.2060287E+00 (-0.1200418E-02) number of electron 674.0000009 magnetization 2.3359530 augmentation part 200.0272418 magnetization 1.8173099 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.186754 electrons x Angstroem Tr[quadrupol] -14420.006255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001020 eV added-field ion interaction -15.478181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15258E+00 rms(broyden)= 0.15258E+00 rms(prec ) = 0.16296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 20.6906 2.1466 2.1466 2.2264 2.2264 1.5890 1.5890 1.5245 1.1217 1.1217 0.7857 0.7857 0.6297 0.6297 0.6685 0.6685 0.5335 0.5121 0.5121 0.1091 0.3943 0.3572 0.3008 0.2698 0.2698 0.2635 0.2501 0.2501 0.2049 0.2005 0.2094 0.1890 0.1764 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.17309135 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404268.10311206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41792228 PAW double counting = 61176.53752929 -59554.47731256 entropy T*S EENTRO = 0.00367616 eigenvalues EBANDS = -2395.97307609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.23524584 eV energy without entropy = -412.23892200 energy(sigma->0) = -412.23647123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.1365931E+00 (-0.1133198E-02) number of electron 674.0000009 magnetization 1.5994365 augmentation part 200.0516687 magnetization 1.3469652 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.201675 electrons x Angstroem Tr[quadrupol] -14420.168925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001190 eV added-field ion interaction -16.113092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11618E+00 rms(broyden)= 0.11617E+00 rms(prec ) = 0.12813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 21.7158 2.5179 2.5179 2.0118 2.0118 1.5800 1.5800 1.5064 1.2031 1.2031 0.7913 0.7913 0.6304 0.6304 0.7053 0.7053 0.5464 0.5464 0.5037 0.5037 0.1091 0.3590 0.3388 0.2997 0.2698 0.2698 0.2624 0.2474 0.2474 0.2048 0.2005 0.1889 0.1764 0.1722 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.53801090 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404260.34289690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18176947 PAW double counting = 61178.24448564 -59556.30755970 entropy T*S EENTRO = 0.00141766 eigenvalues EBANDS = -2402.87310177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37183890 eV energy without entropy = -412.37325656 energy(sigma->0) = -412.37231146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10542 total energy-change (2. order) :-0.8532667E-01 (-0.7653562E-03) number of electron 674.0000009 magnetization 1.5954221 augmentation part 200.0733032 magnetization 1.4946735 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.179581 electrons x Angstroem Tr[quadrupol] -14419.884939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000943 eV added-field ion interaction -13.812063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86984E-01 rms(broyden)= 0.86982E-01 rms(prec ) = 0.97781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 22.0429 2.6919 2.6919 1.9936 1.9936 1.5927 1.5927 1.5360 1.2461 1.2461 0.7633 0.7633 0.7553 0.7553 0.6305 0.6305 0.6303 0.6303 0.4992 0.4992 0.1091 0.3777 0.3580 0.3249 0.2992 0.2697 0.2697 0.2625 0.2479 0.2479 0.2048 0.2005 0.1889 0.1764 0.1684 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.83928643 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404244.89760673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98431966 PAW double counting = 61183.00677542 -59561.23468582 entropy T*S EENTRO = 0.00055329 eigenvalues EBANDS = -2420.34184362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45716558 eV energy without entropy = -412.45771886 energy(sigma->0) = -412.45735001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.1082570E+00 (-0.6298743E-03) number of electron 674.0000009 magnetization 1.7310022 augmentation part 200.0872007 magnetization 1.6134038 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.133544 electrons x Angstroem Tr[quadrupol] -14419.240027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction -9.474328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62823E-01 rms(broyden)= 0.62821E-01 rms(prec ) = 0.68513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3656 22.3355 2.7837 2.7837 1.9883 1.9883 1.6187 1.6187 1.5331 1.3591 1.3591 0.8808 0.8808 0.7648 0.7648 0.6299 0.6299 0.6570 0.6570 0.5090 0.5090 0.4603 0.1091 0.3698 0.3529 0.3001 0.2697 0.2697 0.2825 0.2617 0.2479 0.2466 0.2048 0.2005 0.1889 0.1764 0.1689 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.17744314 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404224.79017095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77999487 PAW double counting = 61189.58174880 -59567.94904635 entropy T*S EENTRO = -0.00026987 eigenvalues EBANDS = -2444.55115805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56542261 eV energy without entropy = -412.56515274 energy(sigma->0) = -412.56533265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11354 total energy-change (2. order) :-0.1199283E+00 (-0.7521249E-03) number of electron 674.0000009 magnetization 1.6440456 augmentation part 200.1037947 magnetization 1.4773686 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.072153 electrons x Angstroem Tr[quadrupol] -14418.299141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -4.903640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62175E-01 rms(broyden)= 0.62173E-01 rms(prec ) = 0.68154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 22.6417 2.8190 2.8190 1.9943 1.9943 1.5755 1.5755 1.5697 1.4246 1.4246 0.9411 0.9411 0.7835 0.7835 0.6299 0.6299 0.6362 0.6362 0.5367 0.5367 0.4614 0.4614 0.1091 0.3594 0.3473 0.3011 0.2698 0.2698 0.2677 0.2612 0.2474 0.2474 0.2048 0.2005 0.1888 0.1764 0.1688 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.74850013 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404198.60919667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54562236 PAW double counting = 61194.49297679 -59572.95357185 entropy T*S EENTRO = -0.00041097 eigenvalues EBANDS = -2475.09530647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.68535087 eV energy without entropy = -412.68493990 energy(sigma->0) = -412.68521388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.4382132E-01 (-0.5890158E-03) number of electron 674.0000009 magnetization 1.2821341 augmentation part 200.1191210 magnetization 1.1115780 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.024834 electrons x Angstroem Tr[quadrupol] -14417.460842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.539553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58650E-01 rms(broyden)= 0.58649E-01 rms(prec ) = 0.64527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 23.0502 2.6730 2.6730 2.5155 2.0097 2.0097 1.6252 1.6252 1.2795 1.2795 1.0226 1.0226 0.7912 0.7912 0.6301 0.6301 0.7264 0.7264 0.7054 0.5920 0.5077 0.5077 0.1091 0.3725 0.3599 0.3123 0.2999 0.2697 0.2697 0.2629 0.2523 0.2471 0.2460 0.2048 0.2005 0.1888 0.1764 0.1688 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11272116 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404176.20995301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40701944 PAW double counting = 61195.04263245 -59573.55355622 entropy T*S EENTRO = -0.00057257 eigenvalues EBANDS = -2500.71349923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72917219 eV energy without entropy = -412.72859962 energy(sigma->0) = -412.72898133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12194 total energy-change (2. order) :-0.1150620E+00 (-0.1070486E-02) number of electron 674.0000009 magnetization 1.1288738 augmentation part 200.1426472 magnetization 0.9919137 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.053652 electrons x Angstroem Tr[quadrupol] -14416.048593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 2.845889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46156E-01 rms(broyden)= 0.46153E-01 rms(prec ) = 0.49025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 23.0009 4.0375 2.5938 2.5938 2.0072 2.0072 1.6063 1.6063 1.2375 1.2375 1.1199 1.1199 0.8339 0.7538 0.7538 0.7424 0.7424 0.6301 0.6301 0.5881 0.5096 0.5096 0.4399 0.1091 0.3702 0.3516 0.3048 0.2981 0.2698 0.2698 0.2623 0.2493 0.2459 0.2459 0.2048 0.2005 0.1888 0.1764 0.1688 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49809770 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404142.94042495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16986811 PAW double counting = 61190.45475746 -59569.01497517 entropy T*S EENTRO = -0.00108920 eigenvalues EBANDS = -2538.19650391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84423417 eV energy without entropy = -412.84314497 energy(sigma->0) = -412.84387111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12211 total energy-change (2. order) :-0.9553676E-01 (-0.1030079E-02) number of electron 674.0000009 magnetization 1.0491655 augmentation part 200.1589485 magnetization 0.9048717 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.144800 electrons x Angstroem Tr[quadrupol] -14414.374212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000613 eV added-field ion interaction 4.224459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41247E-01 rms(broyden)= 0.41243E-01 rms(prec ) = 0.44585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 22.8341 5.5980 2.7109 2.7109 2.0129 2.0129 1.5842 1.5842 1.5819 1.2383 1.2383 0.9124 0.9124 0.7611 0.7611 0.6301 0.6301 0.7019 0.7019 0.7018 0.5866 0.5151 0.5151 0.1091 0.3796 0.3606 0.3295 0.3001 0.2884 0.2698 0.2698 0.2619 0.2467 0.2467 0.2461 0.2048 0.2005 0.1888 0.1764 0.1688 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87613798 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404110.45253251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98537239 PAW double counting = 61186.24153225 -59564.79427511 entropy T*S EENTRO = -0.00110704 eigenvalues EBANDS = -2571.98093469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.93977094 eV energy without entropy = -412.93866389 energy(sigma->0) = -412.93940192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12227 total energy-change (2. order) :-0.7901358E-01 (-0.1057726E-02) number of electron 674.0000009 magnetization 0.6347753 augmentation part 200.1655816 magnetization 0.4718692 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.219992 electrons x Angstroem Tr[quadrupol] -14412.700754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001416 eV added-field ion interaction 5.105398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41803E-01 rms(broyden)= 0.41800E-01 rms(prec ) = 0.43589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 23.0685 6.8468 2.7320 2.7320 2.0223 2.0223 1.8673 1.6074 1.6074 1.2512 1.2512 0.9693 0.9693 0.7826 0.7826 0.6301 0.6301 0.7287 0.7287 0.6579 0.6579 0.5116 0.5116 0.4458 0.1091 0.3736 0.3575 0.3182 0.3012 0.2698 0.2698 0.2772 0.2622 0.2487 0.2449 0.2449 0.2048 0.2005 0.1888 0.1764 0.1688 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.75627447 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404079.58699906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.84723393 PAW double counting = 61188.65562886 -59567.17978146 entropy T*S EENTRO = -0.00094992 eigenvalues EBANDS = -2603.69622713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.01878451 eV energy without entropy = -413.01783459 energy(sigma->0) = -413.01846787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.5110884E-01 (-0.4680464E-03) number of electron 674.0000009 magnetization 0.2284384 augmentation part 200.1635042 magnetization 0.1353244 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.225230 electrons x Angstroem Tr[quadrupol] -14412.558904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001484 eV added-field ion interaction 15.307035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30932E-01 rms(broyden)= 0.30931E-01 rms(prec ) = 0.34124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 23.3933 7.2096 2.7477 2.7477 2.0245 2.0245 1.9615 1.6387 1.6387 1.2568 1.2568 1.0541 1.0541 0.7825 0.7825 0.7742 0.7742 0.6301 0.6301 0.6583 0.6583 0.5186 0.5186 0.4792 0.1091 0.3868 0.3634 0.3410 0.3079 0.2987 0.2697 0.2697 0.2689 0.2609 0.2475 0.2475 0.2426 0.2048 0.2005 0.1888 0.1764 0.1688 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.95784322 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404069.05048291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.78784108 PAW double counting = 61190.80220809 -59569.28724022 entropy T*S EENTRO = -0.00119728 eigenvalues EBANDS = -2624.46490114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.06989335 eV energy without entropy = -413.06869607 energy(sigma->0) = -413.06949426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.2237310E-01 (-0.1740201E-03) number of electron 674.0000009 magnetization -0.0380348 augmentation part 200.1571739 magnetization -0.0489120 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.204720 electrons x Angstroem Tr[quadrupol] -14412.819523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001226 eV added-field ion interaction 18.799641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18007E-01 rms(broyden)= 0.18006E-01 rms(prec ) = 0.20603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 23.7227 7.7071 2.7958 2.7958 2.0235 2.0235 2.0212 1.6680 1.6680 1.2737 1.2737 1.1978 1.1978 0.8327 0.8327 0.7704 0.7704 0.6301 0.6301 0.6620 0.6620 0.5474 0.5474 0.4923 0.4923 0.1091 0.3722 0.3626 0.3273 0.3008 0.2960 0.2698 0.2698 0.2613 0.2613 0.2472 0.2472 0.2432 0.2048 0.2005 0.1888 0.1764 0.1688 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.45070708 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404070.49029598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.78403222 PAW double counting = 61191.85650279 -59570.30423498 entropy T*S EENTRO = -0.00116722 eigenvalues EBANDS = -2626.57384615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.09226645 eV energy without entropy = -413.09109923 energy(sigma->0) = -413.09187738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10877 total energy-change (2. order) :-0.3109646E-01 (-0.1149532E-03) number of electron 674.0000009 magnetization -0.1780105 augmentation part 200.1512799 magnetization -0.1340411 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.190075 electrons x Angstroem Tr[quadrupol] -14412.964012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001057 eV added-field ion interaction 19.723212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17610E-01 rms(broyden)= 0.17609E-01 rms(prec ) = 0.20246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 24.6129 7.5884 2.8327 1.8967 1.8967 1.6563 1.6563 1.5552 1.5552 0.8241 0.8241 0.9825 0.9825 0.8955 0.8955 0.7512 0.6590 0.6590 0.5729 0.5380 0.3820 0.3820 0.3664 0.3491 0.3139 0.3014 0.1625 0.1663 0.1735 0.1778 0.1868 0.2006 0.2044 0.2842 0.2646 0.2524 0.2524 0.2399 0.2421 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.37444768 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404072.80096953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77370071 PAW double counting = 61193.12899602 -59571.55131200 entropy T*S EENTRO = -0.00098533 eigenvalues EBANDS = -2625.23327626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12336292 eV energy without entropy = -413.12237759 energy(sigma->0) = -413.12303447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.3583177E-01 (-0.1321746E-03) number of electron 674.0000009 magnetization -0.0780445 augmentation part 200.1407400 magnetization -0.0120841 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.170924 electrons x Angstroem Tr[quadrupol] -14413.038922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000855 eV added-field ion interaction 18.755934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17031E-01 rms(broyden)= 0.17029E-01 rms(prec ) = 0.20115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 24.4469 8.8773 2.8642 1.9180 1.9180 1.7957 1.7957 1.5570 1.5570 1.1172 1.1172 0.8251 0.8251 0.8981 0.8981 0.7511 0.6753 0.6753 0.5701 0.5701 0.4902 0.3743 0.3743 0.3702 0.3176 0.3218 0.3029 0.1652 0.1666 0.1758 0.1851 0.1851 0.2006 0.2043 0.2782 0.2636 0.2495 0.2495 0.2404 0.2404 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.40737176 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404078.02323810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77564146 PAW double counting = 61192.80777531 -59571.18065789 entropy T*S EENTRO = -0.00079625 eigenvalues EBANDS = -2619.13132676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.15919469 eV energy without entropy = -413.15839844 energy(sigma->0) = -413.15892927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10987 total energy-change (2. order) :-0.4598289E-01 (-0.6027882E-04) number of electron 674.0000009 magnetization 0.0065102 augmentation part 200.1360478 magnetization 0.0449680 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.174667 electrons x Angstroem Tr[quadrupol] -14412.572240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000893 eV added-field ion interaction 11.870700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97665E-02 rms(broyden)= 0.97658E-02 rms(prec ) = 0.11743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 24.3180 9.9305 2.8435 1.9292 1.9292 1.9391 1.9391 1.5495 1.5495 1.1618 1.1618 0.8299 0.8299 0.9395 0.9395 0.7429 0.6662 0.6662 0.5862 0.5862 0.5491 0.4369 0.3729 0.3729 0.3344 0.3177 0.3177 0.3022 0.1653 0.1667 0.1760 0.1871 0.1871 0.2043 0.2007 0.2756 0.2491 0.2491 0.2637 0.2400 0.2400 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.52209963 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404078.08528521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74127618 PAW double counting = 61194.97602378 -59573.35078057 entropy T*S EENTRO = -0.00095536 eigenvalues EBANDS = -2612.19359183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20517758 eV energy without entropy = -413.20422222 energy(sigma->0) = -413.20485913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11203 total energy-change (2. order) :-0.3437528E-01 (-0.4990452E-04) number of electron 674.0000009 magnetization 0.0386356 augmentation part 200.1326394 magnetization 0.0531822 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.158153 electrons x Angstroem Tr[quadrupol] -14412.693663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000732 eV added-field ion interaction 14.051423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17518E-01 rms(broyden)= 0.17516E-01 rms(prec ) = 0.24672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 24.2847 10.2212 2.8454 1.9357 1.9357 1.9976 1.9976 1.5370 1.5370 1.1187 1.1187 0.9943 0.9943 0.8386 0.8386 0.7046 0.6492 0.6492 0.6197 0.5872 0.5872 0.4244 0.4244 0.1170 0.3684 0.3684 0.3368 0.3368 0.3118 0.3018 0.1663 0.1698 0.1764 0.1886 0.2006 0.2046 0.2750 0.2653 0.2506 0.2506 0.2416 0.2416 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.70298400 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404079.19077686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.71598059 PAW double counting = 61195.58670473 -59573.96402699 entropy T*S EENTRO = -0.00111332 eigenvalues EBANDS = -2613.27534081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.23955286 eV energy without entropy = -413.23843955 energy(sigma->0) = -413.23918176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9141 total energy-change (2. order) :-0.1174716E-01 (-0.8770710E-05) number of electron 674.0000009 magnetization 0.0258483 augmentation part 200.1326924 magnetization 0.0324240 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.158798 electrons x Angstroem Tr[quadrupol] -14412.475081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000738 eV added-field ion interaction 9.370807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10912E-01 rms(broyden)= 0.10912E-01 rms(prec ) = 0.15244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 24.3493 10.6922 2.9498 1.9412 1.9412 2.1630 2.1630 1.5403 1.5403 1.2288 1.1147 1.1147 1.0128 0.8288 0.8288 0.7090 0.7090 0.7299 0.7299 0.6215 0.6215 0.5551 0.4608 0.1248 0.3903 0.3624 0.3624 0.3300 0.3300 0.3131 0.3016 0.1663 0.1695 0.1765 0.1886 0.2005 0.2045 0.2744 0.2658 0.2540 0.2540 0.2426 0.2409 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.02236179 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404079.68113041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70640330 PAW double counting = 61194.80587779 -59573.18100626 entropy T*S EENTRO = -0.00105315 eigenvalues EBANDS = -2608.10878888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.25130002 eV energy without entropy = -413.25024687 energy(sigma->0) = -413.25094897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10552 total energy-change (2. order) :-0.1988852E-01 (-0.2047006E-04) number of electron 674.0000009 magnetization 0.0650032 augmentation part 200.1327800 magnetization 0.0676726 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.143152 electrons x Angstroem Tr[quadrupol] -14412.711229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction 11.864444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13904E-01 rms(broyden)= 0.13903E-01 rms(prec ) = 0.20004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 17.1671 9.0894 2.3767 2.2583 1.7003 1.7003 1.7827 1.3689 1.3689 1.1807 1.1807 0.8476 0.8476 0.7613 0.7613 0.7033 0.7033 0.5796 0.0769 0.5042 0.4573 0.4096 0.4096 0.3929 0.3634 0.1663 0.1689 0.1762 0.3386 0.1888 0.2004 0.3245 0.3117 0.2933 0.2738 0.2296 0.2520 0.2520 0.2455 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.51613692 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404081.84475446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69250560 PAW double counting = 61193.44408435 -59571.82217272 entropy T*S EENTRO = -0.00104266 eigenvalues EBANDS = -2608.44198136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27118854 eV energy without entropy = -413.27014588 energy(sigma->0) = -413.27084098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8752 total energy-change (2. order) :-0.3149859E-02 (-0.4626420E-05) number of electron 674.0000009 magnetization 0.0700448 augmentation part 200.1326951 magnetization 0.0629203 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.139843 electrons x Angstroem Tr[quadrupol] -14412.797310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000572 eV added-field ion interaction 12.841861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10347E-01 rms(broyden)= 0.10347E-01 rms(prec ) = 0.14810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 17.2589 9.1179 2.6036 2.3617 1.7063 1.7063 1.8041 1.4177 1.4177 1.2339 1.2339 0.8582 0.8582 0.9105 0.8473 0.6861 0.6861 0.5873 0.5505 0.0766 0.4589 0.4589 0.3904 0.3904 0.3800 0.3415 0.3415 0.1663 0.1688 0.1762 0.1888 0.2004 0.3180 0.3011 0.2265 0.2819 0.2733 0.2548 0.2489 0.2452 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.49358137 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404082.49202406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69131956 PAW double counting = 61193.93025053 -59572.31302066 entropy T*S EENTRO = -0.00106515 eigenvalues EBANDS = -2608.76941580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27433840 eV energy without entropy = -413.27327325 energy(sigma->0) = -413.27398335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8685 total energy-change (2. order) :-0.2263196E-02 (-0.4914482E-05) number of electron 674.0000009 magnetization 0.0457070 augmentation part 200.1331417 magnetization 0.0350160 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.135143 electrons x Angstroem Tr[quadrupol] -14412.903804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction 13.216764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46073E-02 rms(broyden)= 0.46067E-02 rms(prec ) = 0.56456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 17.2669 9.2608 2.7979 2.3358 1.7175 1.7175 1.9396 1.4812 1.2112 1.2112 1.2409 1.2409 0.8400 0.8400 0.8691 0.7014 0.7014 0.6318 0.6318 0.5341 0.0581 0.4540 0.4540 0.4044 0.3640 0.3640 0.1663 0.1688 0.1761 0.3286 0.3286 0.1888 0.2004 0.3091 0.2961 0.2226 0.2741 0.2590 0.2515 0.2489 0.2469 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.86852249 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404083.96329503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69286273 PAW double counting = 61193.50242869 -59571.88773207 entropy T*S EENTRO = -0.00101399 eigenvalues EBANDS = -2607.67441021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27660159 eV energy without entropy = -413.27558760 energy(sigma->0) = -413.27626360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7860 total energy-change (2. order) :-0.1665795E-02 (-0.3340492E-05) number of electron 674.0000009 magnetization 0.0205779 augmentation part 200.1336449 magnetization 0.0120182 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.130128 electrons x Angstroem Tr[quadrupol] -14412.970719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000495 eV added-field ion interaction 13.114506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24460E-02 rms(broyden)= 0.24455E-02 rms(prec ) = 0.28149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 17.4923 9.4522 2.9304 2.2099 2.2099 1.7200 1.7200 1.4673 1.4673 1.3743 1.3743 1.1352 0.8966 0.8966 0.8876 0.7033 0.7033 0.6683 0.6244 0.0527 0.5337 0.4629 0.4629 0.4136 0.3843 0.3843 0.3670 0.1663 0.1688 0.1761 0.1888 0.2004 0.3259 0.3259 0.3117 0.2926 0.2240 0.2744 0.2557 0.2509 0.2483 0.2465 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.76630294 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404085.17912761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69388617 PAW double counting = 61192.71195795 -59571.09918887 entropy T*S EENTRO = -0.00100623 eigenvalues EBANDS = -2606.35712753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27826739 eV energy without entropy = -413.27726116 energy(sigma->0) = -413.27793198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7294 total energy-change (2. order) :-0.1148999E-02 (-0.2201502E-05) number of electron 674.0000009 magnetization 0.0128239 augmentation part 200.1337274 magnetization 0.0076874 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.125399 electrons x Angstroem Tr[quadrupol] -14413.000440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction 12.637969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29670E-02 rms(broyden)= 0.29667E-02 rms(prec ) = 0.41561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 17.8402 9.5225 3.0907 2.3466 2.3466 1.7328 1.7328 1.5520 1.5520 1.3883 1.3883 0.9306 0.9306 1.0334 0.8873 0.8042 0.6908 0.6908 0.5890 0.5890 0.0532 0.5089 0.4691 0.4691 0.3975 0.3726 0.3726 0.1663 0.1689 0.1761 0.1888 0.2004 0.3306 0.3239 0.3130 0.3090 0.2917 0.2242 0.2737 0.2558 0.2498 0.2498 0.2461 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.28980121 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404086.16537169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69531723 PAW double counting = 61192.16168258 -59570.55085654 entropy T*S EENTRO = -0.00101587 eigenvalues EBANDS = -2604.89500910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27941639 eV energy without entropy = -413.27840052 energy(sigma->0) = -413.27907777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6918 total energy-change (2. order) :-0.6600747E-03 (-0.1337216E-05) number of electron 674.0000009 magnetization 0.0133426 augmentation part 200.1335180 magnetization 0.0098056 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.122569 electrons x Angstroem Tr[quadrupol] -14413.010837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction 11.987020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19889E-02 rms(broyden)= 0.19885E-02 rms(prec ) = 0.28433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 14.6287 8.8679 3.0704 2.3744 1.6232 1.6232 1.9159 1.4549 1.4549 1.2421 1.2421 0.7817 0.7817 0.7806 0.7421 0.7421 0.6242 0.6242 0.5797 0.0504 0.4909 0.4319 0.4319 0.3971 0.3777 0.1661 0.1759 0.1689 0.1886 0.3331 0.3117 0.3087 0.2941 0.2300 0.2740 0.2401 0.2554 0.2528 0.2442 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.63887338 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404086.99636239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69732812 PAW double counting = 61192.11607918 -59570.50709322 entropy T*S EENTRO = -0.00101229 eigenvalues EBANDS = -2603.41392503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28007646 eV energy without entropy = -413.27906418 energy(sigma->0) = -413.27973903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6523 total energy-change (2. order) :-0.4425364E-03 (-0.7685653E-06) number of electron 674.0000009 magnetization 0.0107858 augmentation part 200.1334756 magnetization 0.0076785 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.120856 electrons x Angstroem Tr[quadrupol] -14413.027932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction 11.819503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12759E-02 rms(broyden)= 0.12753E-02 rms(prec ) = 0.17517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 15.1499 8.9393 3.4516 2.3862 1.6336 1.6336 1.8869 1.6157 1.6157 1.2874 1.2874 0.8615 0.8615 0.7485 0.7485 0.7275 0.6528 0.6222 0.6222 0.0455 0.4922 0.4922 0.4193 0.3985 0.3765 0.1661 0.1689 0.1758 0.1886 0.3329 0.3252 0.3127 0.3068 0.2870 0.2300 0.2740 0.2554 0.2401 0.2517 0.2447 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.47136867 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404087.45756952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69822178 PAW double counting = 61192.26623001 -59570.65894910 entropy T*S EENTRO = -0.00099959 eigenvalues EBANDS = -2602.78485704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28051900 eV energy without entropy = -413.27951941 energy(sigma->0) = -413.28018580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6773 total energy-change (2. order) :-0.4978055E-03 (-0.1041772E-05) number of electron 674.0000009 magnetization 0.0104435 augmentation part 200.1334982 magnetization 0.0080156 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.118436 electrons x Angstroem Tr[quadrupol] -14413.033151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction 11.229439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87144E-03 rms(broyden)= 0.87063E-03 rms(prec ) = 0.11274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 15.1544 9.0016 3.7011 1.6249 1.6249 2.3670 1.8600 1.8600 1.8439 1.3177 1.3177 0.8806 0.8806 0.7526 0.7526 0.7609 0.7609 0.6035 0.6035 0.0473 0.5692 0.4994 0.4422 0.4028 0.4028 0.3786 0.1661 0.1688 0.1758 0.1886 0.3338 0.2269 0.3147 0.3110 0.3035 0.2799 0.2740 0.2402 0.2445 0.2540 0.2520 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.88132117 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404088.10789776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69925597 PAW double counting = 61192.26948174 -59570.66399040 entropy T*S EENTRO = -0.00100140 eigenvalues EBANDS = -2601.54422193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28101681 eV energy without entropy = -413.28001540 energy(sigma->0) = -413.28068300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5976 total energy-change (2. order) :-0.2324686E-03 (-0.5743070E-06) number of electron 674.0000009 magnetization 0.0061803 augmentation part 200.1333066 magnetization 0.0041852 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.116872 electrons x Angstroem Tr[quadrupol] -14413.034331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction 10.732467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79542E-03 rms(broyden)= 0.79455E-03 rms(prec ) = 0.86989E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 15.2518 8.9775 3.9914 2.4694 1.6396 1.6396 2.2091 1.8284 1.6070 1.3296 1.3296 1.3489 0.8331 0.8331 0.7342 0.7342 0.7306 0.6574 0.6574 0.6208 0.0502 0.5353 0.4817 0.4023 0.4023 0.3812 0.1661 0.1687 0.1757 0.1886 0.3340 0.2189 0.3156 0.3113 0.3036 0.2867 0.2737 0.2708 0.2353 0.2409 0.2495 0.2495 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.38436012 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404088.61353873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70023436 PAW double counting = 61192.42122686 -59570.81669758 entropy T*S EENTRO = -0.00099755 eigenvalues EBANDS = -2600.54187255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28124927 eV energy without entropy = -413.28025172 energy(sigma->0) = -413.28091676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5720 total energy-change (2. order) :-0.1272697E-03 (-0.3876472E-06) number of electron 674.0000009 magnetization 0.0007842 augmentation part 200.1333328 magnetization -0.0005306 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.117288 electrons x Angstroem Tr[quadrupol] -14412.751198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction 4.821591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15179E-02 rms(broyden)= 0.15174E-02 rms(prec ) = 0.21959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 15.3819 8.9520 3.9887 2.5055 2.4051 1.6702 1.6702 1.8601 1.4144 1.4144 1.4864 1.4864 0.7660 0.7660 0.7633 0.7633 0.7252 0.6718 0.6718 0.6636 0.0317 0.5856 0.5213 0.4984 0.3896 0.3887 0.3887 0.1663 0.1685 0.1757 0.1885 0.3345 0.2154 0.3142 0.3142 0.3011 0.2843 0.2321 0.2734 0.2651 0.2402 0.2511 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.47348153 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404089.00261196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70070558 PAW double counting = 61192.39546463 -59570.79088805 entropy T*S EENTRO = -0.00099210 eigenvalues EBANDS = -2594.24257197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28137654 eV energy without entropy = -413.28038444 energy(sigma->0) = -413.28104584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3330 total energy-change (2. order) :-0.2719832E-04 (-0.7456943E-07) number of electron 674.0000009 magnetization -0.0032931 augmentation part 200.1333823 magnetization -0.0032938 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.117295 electrons x Angstroem Tr[quadrupol] -14412.612085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction 2.022160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83375E-03 rms(broyden)= 0.83294E-03 rms(prec ) = 0.12358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1242 10.5458 4.8700 4.1001 1.6941 1.6941 2.2698 2.2698 2.0774 1.5220 1.3303 0.7369 0.7369 0.9039 0.8536 0.8536 0.7680 0.7000 0.6622 0.5584 0.0391 0.5150 0.4390 0.3875 0.3534 0.3281 0.3281 0.1657 0.1688 0.1885 0.2058 0.3236 0.2244 0.3010 0.2974 0.2894 0.2767 0.2557 0.2478 0.2408 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.67404970 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404089.03721194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70053448 PAW double counting = 61192.38731117 -59570.78275805 entropy T*S EENTRO = -0.00099258 eigenvalues EBANDS = -2591.40837231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28140374 eV energy without entropy = -413.28041116 energy(sigma->0) = -413.28107288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.6192808E-04 (-0.8076922E-07) number of electron 674.0000009 magnetization -0.0019671 augmentation part 200.1333798 magnetization -0.0011705 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.116508 electrons x Angstroem Tr[quadrupol] -14412.547435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction 0.618122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21096E-03 rms(broyden)= 0.20757E-03 rms(prec ) = 0.24487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 10.5460 4.9539 4.2430 2.4648 2.4648 1.6926 1.6926 1.9240 1.5670 1.2295 1.1299 0.7365 0.7365 0.9121 0.9121 0.7584 0.7584 0.6493 0.6493 0.0337 0.5451 0.5086 0.1656 0.1688 0.3901 0.1886 0.2056 0.3612 0.3139 0.3139 0.3423 0.3208 0.2235 0.2973 0.2916 0.2916 0.2738 0.2543 0.2492 0.2406 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27001717 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404089.13733912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70051878 PAW double counting = 61192.34199532 -59570.73716369 entropy T*S EENTRO = -0.00099722 eigenvalues EBANDS = -2589.90453271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28146567 eV energy without entropy = -413.28046845 energy(sigma->0) = -413.28113326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4377 total energy-change (2. order) :-0.4526469E-04 (-0.1235585E-06) number of electron 674.0000009 magnetization -0.0003251 augmentation part 200.1333408 magnetization 0.0000996 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.115462 electrons x Angstroem Tr[quadrupol] -14412.539046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction 0.268078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76106E-03 rms(broyden)= 0.76013E-03 rms(prec ) = 0.11169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 10.5580 4.9796 4.7295 2.5126 2.5126 1.7225 1.7225 1.8653 1.7181 1.2942 1.2942 0.7087 0.7087 0.9165 0.9165 0.7618 0.7618 0.6732 0.6732 0.0332 0.5733 0.5460 0.4108 0.4108 0.1655 0.1688 0.3676 0.1886 0.2059 0.2133 0.3301 0.2886 0.2886 0.3126 0.3047 0.2943 0.2820 0.2566 0.2566 0.2500 0.2414 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91998091 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404089.29094713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70072092 PAW double counting = 61192.32267568 -59570.71749919 entropy T*S EENTRO = -0.00099994 eigenvalues EBANDS = -2589.40147799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28151093 eV energy without entropy = -413.28051099 energy(sigma->0) = -413.28117762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2932 total energy-change (2. order) :-0.1444935E-04 (-0.3453683E-07) number of electron 674.0000009 magnetization 0.0010937 augmentation part 200.1333269 magnetization 0.0011179 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.114956 electrons x Angstroem Tr[quadrupol] -14412.545678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction 0.266903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64995E-03 rms(broyden)= 0.64892E-03 rms(prec ) = 0.96187E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 10.5579 5.0812 5.0812 2.5481 2.5481 1.6984 1.6984 1.8664 1.8664 1.3084 1.3084 1.0205 0.6944 0.6944 0.8481 0.8481 0.7483 0.7483 0.6876 0.5919 0.0442 0.5458 0.4566 0.4566 0.3897 0.3693 0.1655 0.1690 0.1891 0.3298 0.2044 0.2550 0.2550 0.3178 0.2169 0.2951 0.2951 0.2851 0.2629 0.2503 0.2417 0.2417 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91880861 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404089.39869604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70091314 PAW double counting = 61192.30196126 -59570.69660799 entropy T*S EENTRO = -0.00099988 eigenvalues EBANDS = -2589.29294028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28152538 eV energy without entropy = -413.28052550 energy(sigma->0) = -413.28119209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2454 total energy-change (2. order) :-0.8574905E-05 (-0.1245837E-07) number of electron 674.0000009 magnetization 0.0010937 augmentation part 200.1333269 magnetization 0.0011179 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.114667 electrons x Angstroem Tr[quadrupol] -14412.550006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction 0.266232 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91813960 Ewald energy TEWEN = 354234.23540248 -Hartree energ DENC = -404089.46394191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70102724 PAW double counting = 61192.28976739 -59570.68432068 entropy T*S EENTRO = -0.00099886 eigenvalues EBANDS = -2589.22724253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28153396 eV energy without entropy = -413.28053509 energy(sigma->0) = -413.28120100 -------------------------------------------------------------------------------------------------------- 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 -73.9715 2 -73.9621 3 -73.9725 4 -73.9637 5 -73.9659 6 -73.9578 7 -73.9665 8 -73.9640 9 -73.9703 10 -73.9679 11 -73.9724 12 -73.9677 13 -73.9678 14 -73.9690 15 -73.9685 16 -73.9648 17 -74.4971 18 -74.4911 19 -74.4867 20 -74.4830 21 -74.4835 22 -74.4840 23 -74.4783 24 -74.4911 25 -74.4864 26 -74.4833 27 -74.4825 28 -74.4868 29 -74.4987 30 -74.4989 31 -74.4839 32 -74.4959 33 -74.4899 34 -74.4706 35 -74.5132 36 -74.4920 37 -74.4782 38 -74.4845 39 -74.4864 40 -74.4934 41 -74.4721 42 -74.4730 43 -74.4675 44 -74.4728 45 -74.4651 46 -74.4861 47 -74.5201 48 -74.4730 49 -73.9648 50 -73.9569 51 -73.9823 52 -73.9619 53 -74.0050 54 -73.9568 55 -73.9588 56 -73.9806 57 -73.9654 58 -73.9578 59 -73.9705 60 -73.9733 61 -73.9801 62 -73.9453 63 -73.9706 64 -73.9819 65 -38.0513 66 -40.0190 67 -39.8878 68 -40.3470 69 -76.7179 70 -76.5092 71 -75.9557 72 -76.1787 73 -94.6626 E-fermi : -0.3113 XC(G=0): -5.1560 alpha+bet : -5.3834 Fermi energy: -0.3112733922 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.5907 1.00000 2 -21.1497 1.00000 3 -20.2850 1.00000 4 -19.3982 1.00000 5 -11.2652 1.00000 6 -9.9238 1.00000 7 -9.0375 1.00000 8 -8.5954 1.00000 9 -8.5272 1.00000 10 -8.0882 1.00000 11 -8.0856 1.00000 12 -8.0848 1.00000 13 -8.0814 1.00000 14 -8.0784 1.00000 15 -8.0762 1.00000 16 -7.4472 1.00000 17 -7.3976 1.00000 18 -7.1559 1.00000 19 -7.1530 1.00000 20 -7.1510 1.00000 21 -7.0158 1.00000 22 -7.0118 1.00000 23 -7.0107 1.00000 24 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-.166E+02 0.238E-04 0.103E-03 0.621E-02 ----------------------------------------------------------------------------------------------- -.579E+02 -.199E+02 0.591E+01 0.313E-12 0.497E-13 -.182E-10 0.579E+02 0.199E+02 -.458E+01 -.958E-04 -.566E-03 -.134E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00598 6.36644 0.03263 -0.009319 0.005775 -0.031660 9.61992 8.76616 0.02985 0.001117 0.001136 -0.043146 8.23451 6.36572 0.03448 0.005540 0.010615 -0.024474 6.84839 8.76702 0.03242 0.003789 0.000555 -0.030937 12.39184 3.96467 0.03395 0.002402 0.001731 -0.020875 11.00573 1.56500 0.03323 0.008922 0.001245 -0.018115 9.62049 3.96532 0.03240 -0.000609 0.009062 -0.035671 2.68973 1.56542 0.03230 0.006729 0.008709 -0.030211 15.16374 8.76661 0.03616 0.001508 0.004170 -0.028279 13.77760 6.36621 0.03449 -0.012047 0.002124 -0.043787 12.39157 8.76617 0.03328 -0.008548 0.003148 -0.036272 5.46190 6.36608 0.03513 0.012863 -0.000516 -0.036964 8.23469 1.56422 0.03331 -0.005038 0.005369 -0.030509 6.84855 3.96538 0.03458 0.001820 0.002337 -0.018544 5.46297 1.56527 0.03433 -0.008937 -0.002198 -0.026651 4.07639 3.96556 0.03388 0.000924 -0.005224 -0.029712 12.39191 7.16393 2.32365 -0.012823 0.001231 -0.028077 11.00660 4.76467 2.32301 -0.008386 -0.010374 -0.015930 9.62009 7.16544 2.32599 -0.000400 0.003622 -0.025697 13.78106 4.76494 2.32738 -0.010043 -0.017445 -0.039131 11.00483 9.56514 2.32373 0.000620 -0.006827 -0.023439 4.07776 2.36719 2.32739 0.010595 -0.011892 -0.019507 8.23543 9.56618 2.32074 0.003086 0.001687 -0.042458 12.39628 2.36707 2.32908 0.020371 -0.006265 -0.020936 8.23182 4.76599 2.32574 0.002411 -0.000510 -0.016503 6.84691 7.16321 2.32647 0.013663 -0.005213 -0.016308 5.46072 4.76519 2.32956 0.013797 -0.016206 -0.048214 15.16411 7.16075 2.32639 0.002545 0.001901 -0.026882 9.62039 2.36453 2.32337 0.007491 -0.006462 -0.014327 13.77767 9.56477 2.32473 -0.007533 0.005883 -0.007775 6.84508 2.36598 2.32663 -0.003616 -0.009534 -0.027201 16.54986 9.56132 2.32718 0.007734 -0.014324 0.003541 5.46334 3.16125 4.58511 0.027273 -0.007347 0.045190 4.07719 5.55890 4.57790 -0.015790 0.000810 -0.011455 2.69819 3.16107 4.58705 -0.026208 -0.019368 0.041490 12.38893 5.55628 4.57146 -0.022705 -0.005694 0.041812 6.85248 0.76092 4.57544 0.005810 0.005295 0.088626 11.00542 7.95834 4.57429 -0.000117 0.001990 0.046906 4.07607 0.75666 4.57318 0.008703 -0.001724 0.045837 13.77779 7.96191 4.57034 -0.000617 0.023217 0.053783 9.61904 5.55357 4.57818 -0.007123 -0.002346 0.088683 8.23716 3.15773 4.57212 0.012295 -0.018752 0.114011 6.84915 5.55677 4.58348 0.041606 -0.007429 0.008644 11.00461 3.15755 4.57596 -0.002704 0.002714 0.075859 8.23333 7.96129 4.57252 0.004919 -0.010498 0.050666 1.30182 0.75950 4.57138 0.004693 0.000275 0.058062 5.46226 7.95501 4.58222 0.011129 0.020676 0.046940 9.61884 0.76139 4.57680 -0.005713 -0.002165 0.083922 6.86894 3.93386 6.87605 -0.069766 -0.014261 -0.122398 5.46192 1.53831 6.86812 -0.000781 0.022630 0.040071 4.06306 3.94484 6.87563 -0.004264 0.023371 -0.131041 8.23668 1.55202 6.89931 0.006194 -0.008322 0.062282 5.46860 6.36842 6.85925 0.019685 -0.041511 -0.167173 15.15757 8.76017 6.87221 -0.006548 0.007015 0.041931 13.75583 6.36265 6.85170 0.002754 0.013474 -0.060730 12.38821 8.75279 6.87165 0.004860 0.031656 0.007917 2.68598 1.54060 6.86943 0.007109 0.012477 0.035619 12.38170 3.94957 6.87138 -0.019154 0.010530 0.029824 11.00611 1.54918 6.87374 -0.012418 0.011316 0.003184 9.62125 3.94622 6.89887 0.011583 -0.023265 0.067635 9.61980 8.74773 6.87340 -0.004406 0.002580 0.006815 8.24681 6.35460 6.88605 0.036682 0.103074 -0.175009 6.85403 8.75639 6.87129 0.011187 0.000993 0.035066 11.00295 6.35070 6.87550 -0.027138 -0.016228 0.005174 8.23458 3.40616 9.30838 0.276305 1.484389 1.293197 8.10535 5.48364 8.96752 0.628299 0.357626 0.154957 5.54481 4.75101 9.44184 0.762389 -0.348701 0.385082 4.79322 6.05545 9.40160 -0.259964 0.515082 0.212189 7.57010 4.89834 9.56644 -0.143958 -1.156393 -1.313137 4.71102 5.12958 9.13351 -0.808940 -0.043789 -0.289014 8.83855 3.52578 10.92390 -3.113093 -0.411236 -0.504124 6.21452 4.85315 11.36861 -0.359083 -1.948825 0.898568 7.65730 4.55152 11.36745 2.986386 1.479355 -0.541210 ----------------------------------------------------------------------------------- total drift: -0.000097 0.000038 -0.008483 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -451.1045041309 eV energy without entropy= -451.1035052660 energy(sigma->0) = -451.10417118 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.215 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.204 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.792 9 0.376 0.215 7.202 7.793 10 0.375 0.215 7.202 7.792 11 0.376 0.215 7.202 7.792 12 0.376 0.214 7.202 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.202 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.202 7.792 17 0.366 0.275 7.197 7.838 18 0.366 0.274 7.197 7.838 19 0.366 0.274 7.198 7.838 20 0.366 0.275 7.199 7.839 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.198 7.838 24 0.366 0.274 7.197 7.837 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.839 28 0.366 0.275 7.198 7.840 29 0.366 0.274 7.196 7.836 30 0.366 0.275 7.196 7.837 31 0.366 0.274 7.198 7.838 32 0.366 0.274 7.196 7.836 33 0.365 0.275 7.196 7.836 34 0.366 0.274 7.201 7.841 35 0.366 0.276 7.193 7.834 36 0.366 0.275 7.198 7.838 37 0.365 0.273 7.198 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.837 40 0.366 0.275 7.198 7.838 41 0.365 0.272 7.199 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.200 7.839 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 46 0.366 0.274 7.197 7.838 47 0.367 0.276 7.192 7.835 48 0.366 0.273 7.199 7.838 49 0.368 0.214 7.219 7.802 50 0.375 0.214 7.205 7.794 51 0.358 0.210 7.212 7.781 52 0.373 0.215 7.202 7.790 53 0.364 0.216 7.215 7.796 54 0.375 0.215 7.205 7.794 55 0.375 0.213 7.212 7.800 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.205 7.793 59 0.376 0.215 7.202 7.792 60 0.374 0.217 7.204 7.795 61 0.376 0.216 7.201 7.793 62 0.381 0.221 7.217 7.818 63 0.376 0.216 7.203 7.794 64 0.376 0.216 7.201 7.793 65 0.622 0.138 0.052 0.811 66 1.146 0.661 0.337 2.144 67 1.178 0.691 0.372 2.241 68 1.185 0.648 0.363 2.196 69 0.153 0.628 0.000 0.781 70 0.147 0.642 0.000 0.789 71 0.158 0.607 0.000 0.765 72 0.155 0.623 0.000 0.779 73 0.530 0.652 0.096 1.278 -------------------------------------------------- tot 28.96 20.93 462.09 511.98 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): 5779.052 User time (sec): 4819.835 System time (sec): 959.217 Elapsed time (sec): 5782.792 Maximum memory used (kb): 213848. Average memory used (kb): N/A Minor page faults: 378836 Major page faults: 0 Voluntary context switches: 3160