vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 03:28:51 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 10 2.77 1 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.79 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 22 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 30 2.77 28 2.77 38 2.77 18 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 31 2.77 22 2.77 37 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 35 2.76 31 2.76 33 2.77 39 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 19 2.78 47 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 26 2.77 40 2.77 32 2.77 30 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 17 2.77 31 2.77 29 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 24 2.78 23 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.329 0.158- 49 2.75 22 2.77 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 42 2.78 35 2.78 27 2.79 51 2.79 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78 43 2.78 53 2.79 55 2.80 51 2.81 35 0.078 0.329 0.158- 44 2.76 24 2.76 22 2.76 39 2.77 46 2.77 34 2.77 51 2.77 36 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 39 2.77 30 2.77 38 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.79 56 2.80 50 2.80 38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77 23 2.78 50 2.80 61 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78 44 2.78 60 2.79 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78 49 2.78 43 2.79 60 2.80 52 2.82 43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 45 2.78 42 2.79 53 2.79 62 2.79 49 2.80 44 0.830 0.327 0.157- 46 2.75 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 60 2.77 18 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 62 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 46 2.77 40 2.77 43 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.079 0.158- 42 2.76 44 2.76 47 2.77 40 2.77 32 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.79 54 2.80 59 2.80 49 0.412 0.411 0.235- 66 2.73 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 51 2.80 43 2.80 60 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 49 2.80 53 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79 42 2.82 53 0.161 0.663 0.235- 47 2.76 68 2.77 54 2.77 63 2.77 34 2.79 55 2.79 43 2.79 49 2.79 51 2.80 62 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.78 40 2.78 58 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.80 49 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.30 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.80 60 2.80 49 2.82 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.556 0.385 0.322- 69 1.32 66 1.74 66 0.449 0.556 0.304- 69 0.80 65 1.74 62 2.30 49 2.73 67 0.248 0.501 0.327- 70 0.93 68 1.54 68 0.105 0.635 0.326- 70 0.93 67 1.54 53 2.77 69 0.440 0.505 0.322- 66 0.80 65 1.32 70 0.154 0.539 0.321- 67 0.93 68 0.93 71 0.592 0.382 0.379- 72 0.336 0.504 0.398- 73 0.467 0.426 0.400- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 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) 0.660871150 0.663133300 0.000665710 0.411082030 0.913091420 0.000473050 0.411087080 0.663184280 0.000655850 0.160852050 0.913197910 0.000790540 0.910897540 0.412970690 0.000730300 0.911274930 0.162779290 0.001009560 0.661175290 0.412949950 0.000754460 0.161191430 0.163090120 0.000783720 0.910862970 0.913078650 0.000908580 0.910622850 0.663198820 0.000536580 0.660901180 0.912963680 0.000697250 0.160813370 0.663172080 0.000476840 0.661160910 0.162651400 0.000873830 0.411263020 0.412792910 0.000621680 0.411106730 0.162866170 0.000948620 0.161059920 0.412821770 0.000688030 0.744497230 0.745961830 0.079761620 0.744971580 0.495672060 0.079711730 0.494675410 0.746258730 0.079602830 0.994547450 0.495888450 0.079464080 0.494783540 0.995838670 0.079912760 0.245130160 0.246257060 0.080123880 0.244723530 0.996583670 0.079580860 0.995342980 0.245802230 0.079940040 0.494922890 0.495722470 0.079441830 0.244385240 0.746048910 0.079379150 0.244804670 0.495655440 0.079336460 0.994507530 0.745812230 0.079564490 0.745039830 0.245475060 0.079803580 0.744421800 0.995880740 0.080018310 0.494676010 0.245899050 0.079941360 0.994788540 0.995716030 0.080146740 0.328682590 0.329022480 0.157855910 0.077810480 0.578654940 0.156709730 0.078297700 0.328686300 0.157675170 0.828142170 0.578325800 0.157341160 0.578048600 0.078870030 0.157914080 0.578058950 0.828968160 0.157712690 0.327994140 0.079390490 0.157816670 0.827816510 0.829610890 0.157468790 0.579000030 0.578718750 0.157011220 0.579538480 0.328208200 0.157086870 0.328301740 0.579395920 0.156432300 0.829717860 0.327477750 0.157434700 0.326951800 0.831144920 0.156808750 0.078128080 0.079247550 0.157903730 0.077956190 0.829358060 0.157523970 0.828515610 0.078725880 0.157939950 0.411908840 0.411011570 0.235025990 0.411621550 0.160812640 0.237167350 0.159220810 0.411921710 0.236055180 0.662116200 0.161173840 0.236832050 0.160899690 0.663341010 0.234938870 0.911012040 0.912286180 0.237146810 0.909607490 0.662984320 0.235562800 0.661323470 0.912139490 0.237091790 0.161283820 0.161566480 0.237195610 0.911166570 0.411805080 0.236857090 0.911757540 0.161564030 0.237292580 0.664055120 0.411701610 0.235661510 0.411376660 0.912924920 0.236924520 0.412082510 0.665542740 0.234393730 0.161411960 0.912908820 0.236944540 0.661667630 0.662426210 0.236882010 0.556209340 0.384543260 0.321595860 0.449334460 0.556004790 0.304312670 0.248490590 0.501369310 0.327072440 0.104519620 0.635021360 0.325775850 0.439829080 0.505424480 0.321713600 0.153910880 0.538812000 0.321120260 0.592172150 0.381838540 0.378766510 0.336285700 0.504495680 0.397729300 0.467498650 0.426478160 0.399742470 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) 0.66087115 0.66313330 0.00066571 0.41108203 0.91309142 0.00047305 0.41108708 0.66318428 0.00065585 0.16085205 0.91319791 0.00079054 0.91089754 0.41297069 0.00073030 0.91127493 0.16277929 0.00100956 0.66117529 0.41294995 0.00075446 0.16119143 0.16309012 0.00078372 0.91086297 0.91307865 0.00090858 0.91062285 0.66319882 0.00053658 0.66090118 0.91296368 0.00069725 0.16081337 0.66317208 0.00047684 0.66116091 0.16265140 0.00087383 0.41126302 0.41279291 0.00062168 0.41110673 0.16286617 0.00094862 0.16105992 0.41282177 0.00068803 0.74449723 0.74596183 0.07976162 0.74497158 0.49567206 0.07971173 0.49467541 0.74625873 0.07960283 0.99454745 0.49588845 0.07946408 0.49478354 0.99583867 0.07991276 0.24513016 0.24625706 0.08012388 0.24472353 0.99658367 0.07958086 0.99534298 0.24580223 0.07994004 0.49492289 0.49572247 0.07944183 0.24438524 0.74604891 0.07937915 0.24480467 0.49565544 0.07933646 0.99450753 0.74581223 0.07956449 0.74503983 0.24547506 0.07980358 0.74442180 0.99588074 0.08001831 0.49467601 0.24589905 0.07994136 0.99478854 0.99571603 0.08014674 0.32868259 0.32902248 0.15785591 0.07781048 0.57865494 0.15670973 0.07829770 0.32868630 0.15767517 0.82814217 0.57832580 0.15734116 0.57804860 0.07887003 0.15791408 0.57805895 0.82896816 0.15771269 0.32799414 0.07939049 0.15781667 0.82781651 0.82961089 0.15746879 0.57900003 0.57871875 0.15701122 0.57953848 0.32820820 0.15708687 0.32830174 0.57939592 0.15643230 0.82971786 0.32747775 0.15743470 0.32695180 0.83114492 0.15680875 0.07812808 0.07924755 0.15790373 0.07795619 0.82935806 0.15752397 0.82851561 0.07872588 0.15793995 0.41190884 0.41101157 0.23502599 0.41162155 0.16081264 0.23716735 0.15922081 0.41192171 0.23605518 0.66211620 0.16117384 0.23683205 0.16089969 0.66334101 0.23493887 0.91101204 0.91228618 0.23714681 0.90960749 0.66298432 0.23556280 0.66132347 0.91213949 0.23709179 0.16128382 0.16156648 0.23719561 0.91116657 0.41180508 0.23685709 0.91175754 0.16156403 0.23729258 0.66405512 0.41170161 0.23566151 0.41137666 0.91292492 0.23692452 0.41208251 0.66554274 0.23439373 0.16141196 0.91290882 0.23694454 0.66166763 0.66242621 0.23688201 0.55620934 0.38454326 0.32159586 0.44933446 0.55600479 0.30431267 0.24849059 0.50136931 0.32707244 0.10451962 0.63502136 0.32577585 0.43982908 0.50542448 0.32171360 0.15391088 0.53881200 0.32112026 0.59217215 0.38183854 0.37876651 0.33628570 0.50449568 0.39772930 0.46749865 0.42647816 0.39974247 position of ions in cartesian coordinates (Angst): 11.00305754 6.36709854 0.01934048 9.61930092 8.76708054 0.01374324 8.23400937 6.36758803 0.01905402 6.84561671 8.76810301 0.02296709 12.38831116 3.96515313 0.02121698 11.00557192 1.56293128 0.02933015 9.61955081 3.96495399 0.02191888 2.69119492 1.56591573 0.02276896 15.16025098 8.76695793 0.02639644 13.77239264 6.36772764 0.01558894 12.38831251 8.76585404 0.02025679 5.45918237 6.36747089 0.01385335 8.23187407 1.56170334 0.02538687 6.84792815 3.96344617 0.01806130 5.46073918 1.56376547 0.02755970 4.07411161 3.96372327 0.01998893 12.38936720 7.16237969 2.31726743 11.00715764 4.75921335 2.31581801 9.62126374 7.16523039 2.31265420 13.77537967 4.76129102 2.30862318 11.00599630 9.56158128 2.32165841 4.08284686 2.36444614 2.32779196 8.23773607 9.56873442 2.31201592 12.39785936 2.36007907 2.32245096 8.23517249 4.75969736 2.30797676 6.84515876 7.16321580 2.30615576 5.46176545 4.75905377 2.30491551 15.16037687 7.16094330 2.31154033 9.62095995 2.35693773 2.31848647 13.77394371 9.56198522 2.32472490 6.84755191 2.36100869 2.32248931 16.54882143 9.56040375 2.32845610 5.46799012 3.15912133 4.58609491 4.07042123 5.55597649 4.55279561 2.69013452 3.15589349 4.58084397 12.38744839 5.55281624 4.57114018 6.84597851 0.75727347 4.58778488 11.00422416 7.95936800 4.58193402 4.07653508 0.76227068 4.58495489 13.77682397 7.96553919 4.57484814 9.62741292 5.55658917 4.56155462 8.24469014 3.15130299 4.56375244 6.85170013 5.56309104 4.54473560 11.01435447 3.14428955 4.57385774 8.23229129 7.98026824 4.55567238 1.30550291 0.76089824 4.58748419 5.46179672 7.96311163 4.57645125 9.62208188 0.75588941 4.58853647 6.84521352 3.94634257 6.82807185 5.45506330 1.54404842 6.89028352 4.04873214 3.95508131 6.85797230 8.23427450 1.54751650 6.88054225 5.46107584 6.36909288 6.82554080 15.15751069 8.75934900 6.88968679 13.75994638 6.36566811 6.84366748 12.38842554 8.75794055 6.88808832 2.68377302 1.55128645 6.89110454 12.38483237 3.95396148 6.88126972 11.00418584 1.55126292 6.89392176 9.64455908 3.95296801 6.84653524 9.62164447 8.76548189 6.88322873 8.25811960 6.39023287 6.80970317 6.85022182 8.76532730 6.88381035 11.00796832 6.36030939 6.88199371 8.29833287 3.69220612 9.34313536 8.06391015 5.33850025 8.84101701 5.53430542 4.81391570 9.50224322 4.67900716 6.09718073 9.46457416 7.67813558 4.85285156 9.34655600 4.69327137 5.17342305 9.32931804 8.68205544 3.66623666 11.00408063 6.52501182 4.84393366 11.55499542 7.54727039 4.09484559 11.61348286 -------------------------------------------------------------------------------------------------------- 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 4620 (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 : 9024 total energy-change (2. order) : 0.4243300E+04 (-0.2540785E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14421.303068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635705 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403596.96555053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.00714522 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00329735 eigenvalues EBANDS = 2450.13449943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4243.29997046 eV energy without entropy = 4243.30326781 energy(sigma->0) = 4243.30106958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4341823E+04 (-0.3943442E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14421.303068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635705 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403596.96555053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.00714522 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00338781 eigenvalues EBANDS = -1891.68857677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.52319619 eV energy without entropy = -98.51980839 energy(sigma->0) = -98.52206692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3236266E+03 (-0.3026187E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14421.303068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635705 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403596.96555053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.00714522 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00352494 eigenvalues EBANDS = -2215.32206145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.14976813 eV energy without entropy = -422.15329307 energy(sigma->0) = -422.15094311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10736 total energy-change (2. order) :-0.8409648E+01 (-0.8280840E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14421.303068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635705 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403596.96555053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.00714522 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01063382 eigenvalues EBANDS = -2223.73881819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.55941599 eV energy without entropy = -430.57004981 energy(sigma->0) = -430.56296060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2871472E+00 (-0.2865093E+00) number of electron 674.0000009 magnetization 69.8637943 augmentation part 188.4457095 magnetization 53.7235191 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14421.303068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10714E+02 rms(broyden)= 0.10714E+02 rms(prec ) = 0.10787E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635705 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403596.96555053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.00714522 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01102104 eigenvalues EBANDS = -2224.02635263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.84656321 eV energy without entropy = -430.85758425 energy(sigma->0) = -430.85023689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9696 total energy-change (2. order) : 0.4611717E+02 (-0.1120861E+02) number of electron 674.0000010 magnetization 67.0269542 augmentation part 199.8295503 magnetization 50.6044820 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.860197 electrons x Angstroem Tr[quadrupol] -14408.248763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021647 eV added-field ion interaction 9.809410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75714E+01 rms(broyden)= 0.75708E+01 rms(prec ) = 0.81557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9414 0.9414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.44005493 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -402769.23945023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.64570627 PAW double counting = 52686.73590415 -50978.95541972 entropy T*S EENTRO = 0.00293211 eigenvalues EBANDS = -2930.97800928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.72938882 eV energy without entropy = -384.73232093 energy(sigma->0) = -384.73036619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11882 total energy-change (2. order) :-0.5386820E+03 (-0.6187479E+02) number of electron 674.0000008 magnetization 65.4770651 augmentation part 179.5009096 magnetization 47.6869985 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -7.593297 electrons x Angstroem Tr[quadrupol] -14415.294114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.686822 eV added-field ion interaction -403.770401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15857E+02 rms(broyden)= 0.15856E+02 rms(prec ) = 0.21625E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6263 1.1060 0.1466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 948.19506993 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403683.54083845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.10434420 PAW double counting = 57249.83166771 -55575.64209340 entropy T*S EENTRO = -0.00510801 eigenvalues EBANDS = -2098.97332564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -923.41139072 eV energy without entropy = -923.40628272 energy(sigma->0) = -923.40968805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9974 total energy-change (2. order) : 0.4163484E+03 (-0.1328324E+02) number of electron 674.0000010 magnetization 62.6837774 augmentation part 195.0254353 magnetization 50.6779623 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 2.097617 electrons x Angstroem Tr[quadrupol] -14424.517484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.128724 eV added-field ion interaction 99.022873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96415E+01 rms(broyden)= 0.96411E+01 rms(prec ) = 0.10825E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6395 1.4412 0.3091 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.54644097 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403399.41909201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.40751319 PAW double counting = 59452.23024935 -57803.38508062 entropy T*S EENTRO = 0.00716713 eigenvalues EBANDS = -2446.06910301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -507.06301206 eV energy without entropy = -507.07017919 energy(sigma->0) = -507.06540111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10144 total energy-change (2. order) : 0.8361446E+02 (-0.7544067E+01) number of electron 674.0000009 magnetization 59.8251233 augmentation part 199.3970921 magnetization 49.8671008 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.721459 electrons x Angstroem Tr[quadrupol] -14400.918456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015228 eV added-field ion interaction -25.447856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62257E+01 rms(broyden)= 0.62254E+01 rms(prec ) = 0.84931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 1.7448 0.6549 0.3886 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.18920909 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -402738.28362222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79324029 PAW double counting = 62585.71910957 -60966.77215172 entropy T*S EENTRO = 0.01124011 eigenvalues EBANDS = -2873.72446905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.44855098 eV energy without entropy = -423.45979109 energy(sigma->0) = -423.45229768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10331 total energy-change (2. order) : 0.4025541E+02 (-0.4541984E+01) number of electron 674.0000009 magnetization 58.1578487 augmentation part 199.9917771 magnetization 44.1507582 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.752302 electrons x Angstroem Tr[quadrupol] -14430.400757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.221616 eV added-field ion interaction -129.928763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44179E+01 rms(broyden)= 0.44178E+01 rms(prec ) = 0.64357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6978 1.8490 0.5760 0.5760 0.3617 0.1263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1223.50191345 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403422.48117388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.10534649 PAW double counting = 63406.24963260 -61781.03900303 entropy T*S EENTRO = -0.03123332 eigenvalues EBANDS = -2055.11751307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19313781 eV energy without entropy = -383.16190449 energy(sigma->0) = -383.18272671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) : 0.1080043E+02 (-0.2276061E+01) number of electron 674.0000010 magnetization 56.2588383 augmentation part 200.4221106 magnetization 38.4834688 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -1.323087 electrons x Angstroem Tr[quadrupol] -14444.537019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.051214 eV added-field ion interaction -66.407016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40461E+01 rms(broyden)= 0.40454E+01 rms(prec ) = 0.50135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 2.1579 0.6373 0.4814 0.4814 0.1276 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.19406339 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403660.28690761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.86576152 PAW double counting = 63965.68011349 -62341.62378422 entropy T*S EENTRO = -0.02403421 eigenvalues EBANDS = -1870.81681776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.39271244 eV energy without entropy = -372.36867823 energy(sigma->0) = -372.38470104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10088 total energy-change (2. order) : 0.9235181E+00 (-0.7585891E+00) number of electron 674.0000010 magnetization 55.2919702 augmentation part 200.4363845 magnetization 39.0046726 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.472453 electrons x Angstroem Tr[quadrupol] -14440.018189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006530 eV added-field ion interaction -22.303239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31329E+01 rms(broyden)= 0.31329E+01 rms(prec ) = 0.40243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6736 2.1217 0.5696 0.5696 0.5370 0.5370 0.1270 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.34252367 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403542.00822084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.95674386 PAW double counting = 64911.02673904 -63295.83735958 entropy T*S EENTRO = -0.00659355 eigenvalues EBANDS = -2019.56191989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46919435 eV energy without entropy = -371.46260080 energy(sigma->0) = -371.46699650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.4242447E+01 (-0.4528257E+00) number of electron 674.0000010 magnetization 54.5504195 augmentation part 201.2152551 magnetization 39.0499187 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.199280 electrons x Angstroem Tr[quadrupol] -14428.565476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001162 eV added-field ion interaction 9.407496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21483E+01 rms(broyden)= 0.21482E+01 rms(prec ) = 0.26744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6329 2.1102 0.6384 0.6384 0.5103 0.5103 0.1271 0.2999 0.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.05862657 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403275.32645893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.05664853 PAW double counting = 64691.24173254 -63076.28071528 entropy T*S EENTRO = -0.00988136 eigenvalues EBANDS = -2312.58559231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.22674730 eV energy without entropy = -367.21686593 energy(sigma->0) = -367.22345351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10142 total energy-change (2. order) : 0.2828580E+00 (-0.1528174E+00) number of electron 674.0000010 magnetization 53.0950722 augmentation part 201.3156242 magnetization 37.6335873 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.390922 electrons x Angstroem Tr[quadrupol] -14423.694442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004471 eV added-field ion interaction 16.121633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13839E+01 rms(broyden)= 0.13839E+01 rms(prec ) = 0.15506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 2.1158 0.7371 0.7371 0.5236 0.5236 0.4037 0.1270 0.2327 0.2327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.76945485 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403176.24695384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02809528 PAW double counting = 64664.68762675 -63049.36388783 entropy T*S EENTRO = -0.01065696 eigenvalues EBANDS = -2416.42646049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.94388929 eV energy without entropy = -366.93323233 energy(sigma->0) = -366.94033697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10294 total energy-change (2. order) :-0.4741784E+01 (-0.1196039E+00) number of electron 674.0000010 magnetization 51.0378083 augmentation part 201.2092519 magnetization 35.5841931 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.527186 electrons x Angstroem Tr[quadrupol] -14420.152103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008131 eV added-field ion interaction 17.022367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12215E+01 rms(broyden)= 0.12215E+01 rms(prec ) = 0.12838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6469 2.1258 0.8723 0.8723 0.6166 0.6166 0.3896 0.3896 0.1270 0.2473 0.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.66652898 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403125.88565649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04470787 PAW double counting = 64769.97016150 -63153.85961126 entropy T*S EENTRO = -0.00869554 eigenvalues EBANDS = -2469.23200113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.68567312 eV energy without entropy = -371.67697758 energy(sigma->0) = -371.68277461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10412 total energy-change (2. order) :-0.4607847E+01 (-0.1274859E+00) number of electron 674.0000010 magnetization 48.0771842 augmentation part 200.9440301 magnetization 32.7069565 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.575595 electrons x Angstroem Tr[quadrupol] -14419.217035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009693 eV added-field ion interaction 34.041775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97889E+00 rms(broyden)= 0.97886E+00 rms(prec ) = 0.10290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 2.1587 1.1812 1.1812 0.7076 0.7076 0.4654 0.4654 0.1270 0.3020 0.2477 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.68437458 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403120.76622791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.65419605 PAW double counting = 64861.43957760 -63243.59931218 entropy T*S EENTRO = -0.00483287 eigenvalues EBANDS = -2494.32018857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.29352034 eV energy without entropy = -376.28868748 energy(sigma->0) = -376.29190939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11404 total energy-change (2. order) :-0.6742168E+01 (-0.2266724E+00) number of electron 674.0000010 magnetization 45.8470008 augmentation part 200.5947538 magnetization 31.0523919 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.630222 electrons x Angstroem Tr[quadrupol] -14418.393683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011620 eV added-field ion interaction 42.913535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86913E+00 rms(broyden)= 0.86911E+00 rms(prec ) = 0.91035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7050 2.2309 1.2933 1.2933 0.6960 0.6960 0.6089 0.4072 0.4072 0.1270 0.2689 0.2343 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.55420737 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403124.02539782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15414980 PAW double counting = 64841.23927494 -63220.76722442 entropy T*S EENTRO = -0.00438922 eigenvalues EBANDS = -2504.80520214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03568856 eV energy without entropy = -383.03129934 energy(sigma->0) = -383.03422548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10686 total energy-change (2. order) :-0.2880298E+01 (-0.1054799E+00) number of electron 674.0000010 magnetization 44.0362059 augmentation part 200.5524225 magnetization 29.8537925 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.675072 electrons x Angstroem Tr[quadrupol] -14416.472843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013332 eV added-field ion interaction 45.967508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65455E+00 rms(broyden)= 0.65453E+00 rms(prec ) = 0.69687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 2.2333 1.5150 1.1887 0.7256 0.7256 0.7530 0.4842 0.4842 0.1270 0.3318 0.2485 0.2485 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.60646792 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403098.26304908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.39327280 PAW double counting = 64796.74369555 -63175.23986706 entropy T*S EENTRO = -0.01014117 eigenvalues EBANDS = -2535.76525887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.91598696 eV energy without entropy = -385.90584579 energy(sigma->0) = -385.91260657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10746 total energy-change (2. order) :-0.2683886E+01 (-0.6400623E-01) number of electron 674.0000010 magnetization 42.2309983 augmentation part 200.5590226 magnetization 28.7396304 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.658696 electrons x Angstroem Tr[quadrupol] -14415.197840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012693 eV added-field ion interaction 44.852433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86644E+00 rms(broyden)= 0.86643E+00 rms(prec ) = 0.10484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 2.0424 2.0424 0.7853 0.7853 0.7899 0.7899 0.5602 0.5602 0.3690 0.1270 0.2716 0.2716 0.2258 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.49203168 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403081.68164172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.84860777 PAW double counting = 64750.31457895 -63128.57303376 entropy T*S EENTRO = -0.01370737 eigenvalues EBANDS = -2552.60560121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.59987272 eV energy without entropy = -388.58616535 energy(sigma->0) = -388.59530360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) :-0.1989401E+01 (-0.5205421E-01) number of electron 674.0000010 magnetization 39.3021451 augmentation part 200.5086502 magnetization 26.4122503 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.624832 electrons x Angstroem Tr[quadrupol] -14415.147538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011422 eV added-field ion interaction 38.817990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90288E+00 rms(broyden)= 0.90288E+00 rms(prec ) = 0.11337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7478 2.3211 2.3211 1.0838 1.0838 0.6690 0.6690 0.7478 0.4473 0.4473 0.1270 0.3494 0.2940 0.1938 0.2310 0.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.45886040 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403092.08525460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.71383107 PAW double counting = 64687.75178834 -63065.55494786 entropy T*S EENTRO = -0.01515832 eigenvalues EBANDS = -2537.47728559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.58927363 eV energy without entropy = -390.57411531 energy(sigma->0) = -390.58422086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11924 total energy-change (2. order) :-0.3115970E+01 (-0.1056705E+00) number of electron 674.0000010 magnetization 33.8673486 augmentation part 200.3730796 magnetization 22.0492015 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.475758 electrons x Angstroem Tr[quadrupol] -14416.935021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006622 eV added-field ion interaction 28.137224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78428E+00 rms(broyden)= 0.78427E+00 rms(prec ) = 0.97206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8213 3.1096 2.6142 1.2915 1.2915 0.6805 0.6805 0.7699 0.4476 0.4476 0.4730 0.1270 0.3195 0.2468 0.2468 0.1945 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.78289446 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403140.40684335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.59499549 PAW double counting = 64577.20758370 -62954.06172490 entropy T*S EENTRO = -0.01817675 eigenvalues EBANDS = -2480.42286500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.70524342 eV energy without entropy = -393.68706667 energy(sigma->0) = -393.69918451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12960 total energy-change (2. order) :-0.4857006E+01 (-0.2294245E+00) number of electron 674.0000010 magnetization 32.0958078 augmentation part 200.1185572 magnetization 22.5839135 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.141687 electrons x Angstroem Tr[quadrupol] -14421.097619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000587 eV added-field ion interaction 7.534165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52903E+00 rms(broyden)= 0.52900E+00 rms(prec ) = 0.58407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 3.4988 2.4801 1.3315 1.3315 0.6829 0.6829 0.7429 0.4913 0.4451 0.4451 0.1270 0.3204 0.2645 0.2645 0.2290 0.1928 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.18587015 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403237.46412169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.02420005 PAW double counting = 64424.73326633 -62800.31156357 entropy T*S EENTRO = -0.01425719 eigenvalues EBANDS = -2365.33453692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.56224991 eV energy without entropy = -398.54799272 energy(sigma->0) = -398.55749751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10749 total energy-change (2. order) :-0.2088380E+01 (-0.2001372E-01) number of electron 674.0000010 magnetization 30.8844522 augmentation part 200.0791341 magnetization 22.0395808 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.047729 electrons x Angstroem Tr[quadrupol] -14422.073709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 2.395554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48033E+00 rms(broyden)= 0.48032E+00 rms(prec ) = 0.52356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8123 3.7665 2.4591 1.3746 1.3746 0.6850 0.6850 0.7199 0.4652 0.4652 0.4506 0.4506 0.4119 0.1270 0.3030 0.2516 0.2400 0.1955 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.04777962 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403254.90581025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.20678984 PAW double counting = 64404.18741331 -62779.81750800 entropy T*S EENTRO = -0.01441552 eigenvalues EBANDS = -2342.97377157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.65062964 eV energy without entropy = -400.63621411 energy(sigma->0) = -400.64582446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) :-0.7212852E+00 (-0.1160593E-01) number of electron 674.0000010 magnetization 27.7106802 augmentation part 200.0732382 magnetization 19.3076979 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.008242 electrons x Angstroem Tr[quadrupol] -14422.752580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.389103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47425E+00 rms(broyden)= 0.47424E+00 rms(prec ) = 0.50807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 4.4273 2.4472 1.4552 1.4552 0.7567 0.7567 0.6734 0.6734 0.6898 0.4647 0.4647 0.4304 0.1270 0.3069 0.2530 0.2450 0.2259 0.1947 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26318794 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403263.39031956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.66183458 PAW double counting = 64383.80726264 -62759.50665301 entropy T*S EENTRO = -0.01589552 eigenvalues EBANDS = -2331.81022482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.37191480 eV energy without entropy = -401.35601928 energy(sigma->0) = -401.36661629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12559 total energy-change (2. order) :-0.1987860E+01 (-0.4949333E-01) number of electron 674.0000010 magnetization 22.8319794 augmentation part 200.0563570 magnetization 15.7587955 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.098835 electrons x Angstroem Tr[quadrupol] -14424.353265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction -8.204423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48493E+00 rms(broyden)= 0.48492E+00 rms(prec ) = 0.49738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 5.1833 2.4522 1.5620 1.5620 0.9417 0.9417 0.6866 0.6866 0.6119 0.6119 0.4386 0.4386 0.1270 0.3210 0.2928 0.2551 0.2366 0.1954 0.1954 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.44758353 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403287.33398436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.10276361 PAW double counting = 64319.39777724 -62695.15796897 entropy T*S EENTRO = -0.02569411 eigenvalues EBANDS = -2300.40914503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.35977515 eV energy without entropy = -403.33408104 energy(sigma->0) = -403.35121044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13491 total energy-change (2. order) :-0.2231351E+01 (-0.8684113E-01) number of electron 674.0000010 magnetization 20.9160349 augmentation part 200.0265660 magnetization 16.1999567 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.381122 electrons x Angstroem Tr[quadrupol] -14427.399160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004249 eV added-field ion interaction -17.991759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50508E+00 rms(broyden)= 0.50507E+00 rms(prec ) = 0.51567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8494 5.1030 2.4406 1.5388 1.5388 0.9163 0.9163 0.6853 0.6853 0.6078 0.6078 0.4402 0.4402 0.1270 0.3212 0.2929 0.2549 0.2369 0.1954 0.1955 0.1811 0.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.65628374 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403323.55482353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.39083216 PAW double counting = 64237.93563807 -62613.81110655 entropy T*S EENTRO = -0.02760553 eigenvalues EBANDS = -2254.79923722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.59112592 eV energy without entropy = -405.56352039 energy(sigma->0) = -405.58192408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11204 total energy-change (2. order) :-0.7948940E+00 (-0.1174014E-01) number of electron 674.0000010 magnetization 22.6084979 augmentation part 199.9913047 magnetization 18.8275606 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.489329 electrons x Angstroem Tr[quadrupol] -14428.676206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007005 eV added-field ion interaction -15.799994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49531E+00 rms(broyden)= 0.49531E+00 rms(prec ) = 0.50167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8646 4.9624 2.4095 1.4868 1.4868 1.2024 0.9448 0.9448 0.6880 0.6880 0.6321 0.6321 0.4397 0.4397 0.1270 0.3344 0.3031 0.2547 0.2408 0.2408 0.1949 0.1949 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.84529375 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403337.66095458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.75062824 PAW double counting = 64211.77605005 -62587.65688737 entropy T*S EENTRO = -0.02213937 eigenvalues EBANDS = -2243.03690361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.38601994 eV energy without entropy = -406.36388058 energy(sigma->0) = -406.37864016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10613 total energy-change (2. order) : 0.4942367E+00 (-0.5959123E-02) number of electron 674.0000010 magnetization 24.9704507 augmentation part 200.0225833 magnetization 20.2758507 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.414968 electrons x Angstroem Tr[quadrupol] -14428.109897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005038 eV added-field ion interaction -3.494050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48340E+00 rms(broyden)= 0.48340E+00 rms(prec ) = 0.48932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 4.8447 2.3216 2.4495 1.4993 1.4993 1.0154 1.0154 0.6898 0.6898 0.6457 0.6457 0.4397 0.4397 0.1270 0.3216 0.3216 0.3140 0.2755 0.2533 0.2375 0.1949 0.1949 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15320474 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403325.12758464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13391088 PAW double counting = 64231.28388271 -62607.20363140 entropy T*S EENTRO = -0.02714256 eigenvalues EBANDS = -2267.72331593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.89178324 eV energy without entropy = -405.86464069 energy(sigma->0) = -405.88273572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11115 total energy-change (2. order) : 0.5373943E+00 (-0.7098520E-02) number of electron 674.0000010 magnetization 29.7392284 augmentation part 200.0476732 magnetization 23.7489638 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.355288 electrons x Angstroem Tr[quadrupol] -14427.052620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003693 eV added-field ion interaction -0.871439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45727E+00 rms(broyden)= 0.45726E+00 rms(prec ) = 0.46496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0007 4.8108 4.8031 2.5295 1.5649 1.5649 1.1085 1.1085 0.6906 0.6906 0.6409 0.6409 0.5047 0.4549 0.4549 0.4053 0.1270 0.3161 0.2970 0.2554 0.2382 0.2443 0.1949 0.1949 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77716094 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403310.01577686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.61733717 PAW double counting = 64244.77649066 -62620.73908086 entropy T*S EENTRO = -0.02912584 eigenvalues EBANDS = -2285.36028713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.35438898 eV energy without entropy = -405.32526313 energy(sigma->0) = -405.34468036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12434 total energy-change (2. order) : 0.7068031E+00 (-0.1509582E-01) number of electron 674.0000010 magnetization 34.1896919 augmentation part 200.0798227 magnetization 25.7429643 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.246472 electrons x Angstroem Tr[quadrupol] -14425.169105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001777 eV added-field ion interaction -1.339919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46656E+00 rms(broyden)= 0.46655E+00 rms(prec ) = 0.47819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0623 6.9630 4.7143 2.5395 1.5953 1.5953 1.1342 1.1342 0.6913 0.6913 0.6700 0.6700 0.5353 0.4631 0.4631 0.4318 0.1270 0.3275 0.3024 0.2547 0.2512 0.2379 0.1751 0.1946 0.1946 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.31059617 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403287.84947646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.52347078 PAW double counting = 64262.04784525 -62638.19390850 entropy T*S EENTRO = -0.01610455 eigenvalues EBANDS = -2307.08890155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.64758591 eV energy without entropy = -404.63148136 energy(sigma->0) = -404.64221772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12404 total energy-change (2. order) : 0.5386639E+00 (-0.1276957E-01) number of electron 674.0000010 magnetization 32.1559292 augmentation part 200.1172069 magnetization 22.1861323 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.152849 electrons x Angstroem Tr[quadrupol] -14423.662242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000683 eV added-field ion interaction -1.286993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55111E+00 rms(broyden)= 0.55109E+00 rms(prec ) = 0.56656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 5.2273 5.0581 2.4975 1.6062 1.6062 1.1286 1.1286 0.6908 0.6908 0.6790 0.6790 0.5799 0.3091 0.4542 0.4542 0.4039 0.1270 0.3246 0.3038 0.2558 0.2517 0.2379 0.1751 0.1947 0.1947 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36461555 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403269.52226229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.41953052 PAW double counting = 64290.29848168 -62666.80543849 entropy T*S EENTRO = -0.00937032 eigenvalues EBANDS = -2325.47337158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.10892199 eV energy without entropy = -404.09955167 energy(sigma->0) = -404.10579855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) :-0.6667688E+00 (-0.2228724E-02) number of electron 674.0000010 magnetization 21.1872725 augmentation part 200.1065331 magnetization 11.7849830 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.190457 electrons x Angstroem Tr[quadrupol] -14424.429663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001061 eV added-field ion interaction -1.603652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51111E+00 rms(broyden)= 0.51111E+00 rms(prec ) = 0.52896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 6.5130 2.2435 2.2435 2.2835 1.6974 1.6974 1.1082 1.1082 0.6908 0.6908 0.7490 0.7490 0.5627 0.4495 0.4495 0.4545 0.1270 0.3464 0.3166 0.2848 0.2587 0.2398 0.2414 0.1949 0.1949 0.1751 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.04757906 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403277.61004374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.64340367 PAW double counting = 64276.28023488 -62652.74001448 entropy T*S EENTRO = -0.01152765 eigenvalues EBANDS = -2317.00421545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.77569077 eV energy without entropy = -404.76416311 energy(sigma->0) = -404.77184822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15316 total energy-change (2. order) :-0.1889015E+01 (-0.7195070E-01) number of electron 674.0000010 magnetization 8.4387101 augmentation part 200.1162713 magnetization 3.8012419 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.405464 electrons x Angstroem Tr[quadrupol] -14428.654601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004810 eV added-field ion interaction -4.623783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57350E+00 rms(broyden)= 0.57347E+00 rms(prec ) = 0.59586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1137 9.6307 2.7702 2.7702 2.2879 1.8073 1.8073 1.0776 1.0776 0.8268 0.8268 0.6906 0.6906 0.5321 0.5321 0.4474 0.4474 0.3998 0.3583 0.1270 0.3042 0.2852 0.2539 0.2377 0.2447 0.1949 0.1949 0.1750 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.02370016 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403313.01817118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51341507 PAW double counting = 64246.65288704 -62623.79233102 entropy T*S EENTRO = -0.02235568 eigenvalues EBANDS = -2277.64074331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.66470598 eV energy without entropy = -406.64235030 energy(sigma->0) = -406.65725409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15474 total energy-change (2. order) :-0.5728582E+00 (-0.6060556E-01) number of electron 674.0000010 magnetization -0.1719795 augmentation part 200.1178455 magnetization -1.5024534 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.637623 electrons x Angstroem Tr[quadrupol] -14432.443210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011894 eV added-field ion interaction -11.076115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42882E+00 rms(broyden)= 0.42879E+00 rms(prec ) = 0.44958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 14.6345 2.4261 2.4261 2.1639 1.9888 1.9888 0.9723 0.9723 0.9464 0.9464 0.6904 0.6904 0.5355 0.5355 0.5310 0.4405 0.4405 0.1270 0.3547 0.3086 0.2970 0.2530 0.2530 0.2392 0.2392 0.1949 0.1949 0.1750 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.56428299 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403339.93566626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92139515 PAW double counting = 64161.09323745 -62538.32325317 entropy T*S EENTRO = 0.01647089 eigenvalues EBANDS = -2244.19292421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.23756421 eV energy without entropy = -407.25403510 energy(sigma->0) = -407.24305451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14339 total energy-change (2. order) :-0.5451461E+00 (-0.3046281E-01) number of electron 674.0000010 magnetization -0.5421653 augmentation part 200.1777461 magnetization -0.3093047 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.794097 electrons x Angstroem Tr[quadrupol] -14434.988706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018448 eV added-field ion interaction -16.163520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46193E+00 rms(broyden)= 0.46192E+00 rms(prec ) = 0.47135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 14.8434 2.3079 2.3079 2.1026 2.0754 2.0754 0.9661 0.9661 0.9575 0.9575 0.6904 0.6904 0.5356 0.5356 0.5218 0.4402 0.4402 0.3517 0.1270 0.3056 0.2910 0.2536 0.2456 0.2375 0.1949 0.1949 0.1750 0.1864 0.1966 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.47032409 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403356.38720543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33389559 PAW double counting = 64122.01161125 -62499.48039486 entropy T*S EENTRO = 0.00966512 eigenvalues EBANDS = -2222.35949900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.78271029 eV energy without entropy = -407.79237541 energy(sigma->0) = -407.78593200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10518 total energy-change (2. order) : 0.2208492E+00 (-0.6122229E-03) number of electron 674.0000010 magnetization -0.0356915 augmentation part 200.1829574 magnetization 0.2863912 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.814338 electrons x Angstroem Tr[quadrupol] -14435.053952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019401 eV added-field ion interaction -19.005213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45192E+00 rms(broyden)= 0.45192E+00 rms(prec ) = 0.45952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 14.8277 2.1857 2.1857 2.1817 2.1817 2.0118 0.9670 0.9670 0.9701 0.9701 0.6909 0.6909 0.4805 0.4805 0.5413 0.5413 0.4698 0.4429 0.4429 0.3501 0.1270 0.3060 0.2903 0.2549 0.2448 0.2376 0.2192 0.1948 0.1948 0.1750 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.62767868 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403356.96736730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55129407 PAW double counting = 64129.59825066 -62507.16323804 entropy T*S EENTRO = 0.01163084 eigenvalues EBANDS = -2218.83900300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.56186114 eV energy without entropy = -407.57349198 energy(sigma->0) = -407.56573809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10747 total energy-change (2. order) :-0.2087437E+00 (-0.9459195E-03) number of electron 674.0000010 magnetization 2.0686964 augmentation part 200.1901551 magnetization 2.3726003 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.813322 electrons x Angstroem Tr[quadrupol] -14435.070036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019352 eV added-field ion interaction -18.981501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41550E+00 rms(broyden)= 0.41550E+00 rms(prec ) = 0.43114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2407 16.2509 2.2942 2.2942 2.2729 2.2729 1.8662 1.0620 1.0620 0.9757 0.9757 0.7375 0.7375 0.6911 0.6911 0.5783 0.5783 0.4459 0.4459 0.4500 0.3595 0.1270 0.3086 0.3034 0.2624 0.2535 0.2378 0.2437 0.1949 0.1949 0.1857 0.1749 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.65143929 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403356.04681263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.34793356 PAW double counting = 64145.13182425 -62522.86944504 entropy T*S EENTRO = 0.01033120 eigenvalues EBANDS = -2219.61476845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.77060487 eV energy without entropy = -407.78093607 energy(sigma->0) = -407.77404860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14660 total energy-change (2. order) :-0.1163619E+01 (-0.9983298E-02) number of electron 674.0000010 magnetization 2.6195805 augmentation part 200.1871188 magnetization 2.6231209 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.819560 electrons x Angstroem Tr[quadrupol] -14433.882289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019650 eV added-field ion interaction -43.579777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21527E+00 rms(broyden)= 0.21526E+00 rms(prec ) = 0.23222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 18.4141 2.4406 2.4406 2.0880 2.0880 2.0021 1.2956 1.2956 0.9046 0.9046 0.8346 0.8346 0.6905 0.6905 0.6065 0.6065 0.5207 0.4483 0.4483 0.3927 0.1270 0.3445 0.3043 0.2959 0.2588 0.2491 0.2380 0.2417 0.1949 0.1949 0.1860 0.1750 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.05286551 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403345.58530134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08171488 PAW double counting = 64184.96575128 -62563.26708270 entropy T*S EENTRO = -0.00018138 eigenvalues EBANDS = -2204.80088355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93422435 eV energy without entropy = -408.93404297 energy(sigma->0) = -408.93416389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13875 total energy-change (2. order) :-0.7448057E+00 (-0.5994433E-02) number of electron 674.0000010 magnetization 2.2556921 augmentation part 200.1647398 magnetization 2.0747369 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.783757 electrons x Angstroem Tr[quadrupol] -14433.150547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017971 eV added-field ion interaction -51.029730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15899E+00 rms(broyden)= 0.15899E+00 rms(prec ) = 0.18846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 19.6430 2.3970 2.3970 2.1517 1.9954 1.9954 1.4558 1.4558 0.9728 0.9728 0.7943 0.7943 0.6902 0.6902 0.5930 0.5930 0.5460 0.5460 0.4488 0.4488 0.3933 0.1270 0.3422 0.3050 0.2883 0.2564 0.2473 0.2388 0.2388 0.1949 0.1949 0.1860 0.1750 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.60459178 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403336.74185039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26093748 PAW double counting = 64178.29810143 -62556.67791871 entropy T*S EENTRO = -0.00278809 eigenvalues EBANDS = -2206.03899649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67903005 eV energy without entropy = -409.67624196 energy(sigma->0) = -409.67810069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11955 total energy-change (2. order) :-0.3787004E+00 (-0.2396966E-02) number of electron 674.0000010 magnetization 1.5759147 augmentation part 200.1751017 magnetization 1.4408880 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.759638 electrons x Angstroem Tr[quadrupol] -14432.633194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016882 eV added-field ion interaction -53.992310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14359E+00 rms(broyden)= 0.14359E+00 rms(prec ) = 0.17381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 20.9719 2.3331 2.3331 2.2763 2.1945 2.1945 1.4162 1.4162 1.0115 1.0115 0.8188 0.8188 0.6888 0.6888 0.6924 0.6924 0.5960 0.5960 0.4471 0.4471 0.4120 0.1270 0.3497 0.3080 0.3054 0.2821 0.2569 0.2453 0.2378 0.2407 0.1949 0.1949 0.1860 0.1750 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.64310064 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403324.07026844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79338865 PAW double counting = 64174.60830085 -62553.07125476 entropy T*S EENTRO = -0.00326139 eigenvalues EBANDS = -2215.57662895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05773046 eV energy without entropy = -410.05446906 energy(sigma->0) = -410.05664333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12041 total energy-change (2. order) :-0.2069288E+00 (-0.2779638E-02) number of electron 674.0000010 magnetization 1.5807402 augmentation part 200.2091744 magnetization 1.5590947 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.720039 electrons x Angstroem Tr[quadrupol] -14431.984840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015168 eV added-field ion interaction -51.177805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11881E+00 rms(broyden)= 0.11881E+00 rms(prec ) = 0.14092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 21.2431 2.3557 2.3557 2.2901 2.2901 2.0985 1.4625 1.4625 1.0253 1.0253 0.8304 0.8304 0.7734 0.7734 0.6885 0.6885 0.5807 0.5807 0.5307 0.4462 0.4462 0.3901 0.1270 0.3395 0.3053 0.2945 0.2754 0.2561 0.2465 0.2388 0.2388 0.1949 0.1949 0.1860 0.1750 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.45932025 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403298.60289119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43644724 PAW double counting = 64175.57825801 -62554.22056133 entropy T*S EENTRO = -0.00295908 eigenvalues EBANDS = -2243.53116614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.26465929 eV energy without entropy = -410.26170021 energy(sigma->0) = -410.26367293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.1321802E+00 (-0.1287337E-02) number of electron 674.0000010 magnetization 1.8966411 augmentation part 200.2361167 magnetization 1.8672377 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.661808 electrons x Angstroem Tr[quadrupol] -14431.158699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012814 eV added-field ion interaction -47.038912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10787E+00 rms(broyden)= 0.10787E+00 rms(prec ) = 0.12865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 21.2068 2.3668 2.3668 2.3656 2.3656 1.7314 1.7314 1.5237 1.1017 1.1017 0.8466 0.8466 0.6898 0.6898 0.7656 0.7656 0.5911 0.5911 0.5556 0.4495 0.4495 0.3987 0.1270 0.3297 0.3297 0.3011 0.2914 0.2617 0.2560 0.2417 0.2417 0.2375 0.1949 0.1949 0.1860 0.1750 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.60056709 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403273.98145819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20029946 PAW double counting = 64183.32626939 -62562.09983094 entropy T*S EENTRO = -0.00257358 eigenvalues EBANDS = -2272.05900562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.39683944 eV energy without entropy = -410.39426586 energy(sigma->0) = -410.39598158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11133 total energy-change (2. order) :-0.8760768E-01 (-0.8194297E-03) number of electron 674.0000010 magnetization 2.3008249 augmentation part 200.2561789 magnetization 2.1966589 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.599551 electrons x Angstroem Tr[quadrupol] -14430.325644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010516 eV added-field ion interaction -40.825059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10067E+00 rms(broyden)= 0.10067E+00 rms(prec ) = 0.11624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 21.1524 2.3648 2.3648 2.5405 2.5405 1.8138 1.8138 1.3549 1.1709 1.1709 0.8914 0.8914 0.6902 0.6902 0.7230 0.7230 0.6173 0.6173 0.4522 0.4522 0.5114 0.4770 0.3860 0.3528 0.1270 0.2999 0.2999 0.2751 0.2566 0.2449 0.2379 0.2405 0.1949 0.1949 0.1750 0.1682 0.1861 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.81671696 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403249.81111015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02552075 PAW double counting = 64192.51413349 -62571.39191969 entropy T*S EENTRO = -0.00203417 eigenvalues EBANDS = -2302.25464725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.48444712 eV energy without entropy = -410.48241296 energy(sigma->0) = -410.48376907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11713 total energy-change (2. order) :-0.5903962E-01 (-0.1036105E-02) number of electron 674.0000010 magnetization 2.4006998 augmentation part 200.2764198 magnetization 2.1973220 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.517031 electrons x Angstroem Tr[quadrupol] -14429.215440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007821 eV added-field ion interaction -32.120833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94211E-01 rms(broyden)= 0.94210E-01 rms(prec ) = 0.10044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 21.1437 2.7050 2.7050 2.3460 2.3460 1.8576 1.8576 1.4089 1.2286 1.2286 0.9375 0.9375 0.6902 0.6902 0.7047 0.7047 0.6958 0.6958 0.5644 0.5644 0.4470 0.4470 0.4133 0.1270 0.3669 0.3329 0.3064 0.2904 0.2721 0.2561 0.2460 0.2385 0.2393 0.1949 0.1949 0.1860 0.1750 0.1683 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.52363876 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403218.71360789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86241247 PAW double counting = 64202.65132195 -62581.62543175 entropy T*S EENTRO = -0.00134806 eigenvalues EBANDS = -2341.85936516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.54348675 eV energy without entropy = -410.54213868 energy(sigma->0) = -410.54303739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12248 total energy-change (2. order) :-0.1114585E+00 (-0.1426662E-02) number of electron 674.0000010 magnetization 1.7988322 augmentation part 200.2994356 magnetization 1.5461891 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.400510 electrons x Angstroem Tr[quadrupol] -14427.616211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004693 eV added-field ion interaction -21.296961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10042E+00 rms(broyden)= 0.10041E+00 rms(prec ) = 0.10277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 21.3919 2.9371 2.9371 2.3401 2.3401 1.8821 1.6112 1.6112 1.3091 1.3091 0.9139 0.9139 0.7685 0.7685 0.6885 0.6885 0.7675 0.7675 0.5759 0.5759 0.4806 0.4477 0.4477 0.3987 0.1270 0.3312 0.3306 0.2975 0.2975 0.2683 0.2561 0.2452 0.2382 0.2398 0.1949 0.1949 0.1860 0.1750 0.1681 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.35063827 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403175.43687291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61656948 PAW double counting = 64208.29504652 -62587.31016224 entropy T*S EENTRO = -0.00035467 eigenvalues EBANDS = -2395.78870267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65494528 eV energy without entropy = -410.65459060 energy(sigma->0) = -410.65482705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11895 total energy-change (2. order) :-0.1548570E+00 (-0.1127839E-02) number of electron 674.0000010 magnetization 0.8738154 augmentation part 200.3203816 magnetization 0.6987576 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.302019 electrons x Angstroem Tr[quadrupol] -14426.348123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002669 eV added-field ion interaction -10.653060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77719E-01 rms(broyden)= 0.77717E-01 rms(prec ) = 0.79187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 21.8633 3.9439 2.8348 2.3603 2.3603 2.1727 1.5906 1.5906 1.3419 1.3419 0.9472 0.8599 0.8599 0.8060 0.8060 0.6892 0.6892 0.7140 0.6338 0.6338 0.6157 0.4488 0.4488 0.4207 0.1270 0.3635 0.3438 0.3047 0.2941 0.2781 0.2564 0.2536 0.2451 0.2382 0.2402 0.1949 0.1949 0.1860 0.1750 0.1682 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.99656440 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403136.90971191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34406135 PAW double counting = 64208.00654867 -62587.01198804 entropy T*S EENTRO = -0.00090210 eigenvalues EBANDS = -2444.85326762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.80980231 eV energy without entropy = -410.80890021 energy(sigma->0) = -410.80950161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.1282385E+00 (-0.8069119E-03) number of electron 674.0000010 magnetization 0.4690110 augmentation part 200.3364919 magnetization 0.4288428 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.236820 electrons x Angstroem Tr[quadrupol] -14425.106940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001641 eV added-field ion interaction -6.940138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50709E-01 rms(broyden)= 0.50707E-01 rms(prec ) = 0.57601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 22.0009 5.2849 2.3676 2.3676 2.5361 1.9233 1.9233 1.4664 1.3814 1.3814 1.2275 0.8782 0.8782 0.7741 0.7741 0.6893 0.6893 0.7849 0.7849 0.5908 0.5908 0.5280 0.4483 0.4483 0.4049 0.1270 0.3472 0.3472 0.3042 0.2944 0.2745 0.2562 0.2384 0.2400 0.2474 0.2446 0.1949 0.1949 0.1860 0.1750 0.1682 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.71051355 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403106.41315704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13011175 PAW double counting = 64209.60599310 -62588.60549476 entropy T*S EENTRO = -0.00157841 eigenvalues EBANDS = -2478.98332192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93804080 eV energy without entropy = -410.93646239 energy(sigma->0) = -410.93751466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10764 total energy-change (2. order) :-0.4866832E-01 (-0.3210426E-03) number of electron 674.0000010 magnetization 0.4549192 augmentation part 200.3403863 magnetization 0.4604159 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.205004 electrons x Angstroem Tr[quadrupol] -14424.332749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001230 eV added-field ion interaction -5.396074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45874E-01 rms(broyden)= 0.45874E-01 rms(prec ) = 0.54078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 22.0476 6.9477 2.3641 2.3641 2.4980 2.4044 2.4044 1.4403 1.4403 1.2083 1.2083 0.8841 0.8841 0.8903 0.8903 0.7739 0.7739 0.6891 0.6891 0.5961 0.5961 0.5652 0.4489 0.4489 0.4214 0.3803 0.1270 0.3488 0.3267 0.3034 0.2956 0.2737 0.2562 0.2465 0.2383 0.2406 0.2423 0.1949 0.1949 0.1860 0.1750 0.1682 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.25498907 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403089.90523011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04973114 PAW double counting = 64217.07084810 -62596.09517097 entropy T*S EENTRO = -0.00173774 eigenvalues EBANDS = -2496.97903156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.98670912 eV energy without entropy = -410.98497138 energy(sigma->0) = -410.98612987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11371 total energy-change (2. order) :-0.8130951E-01 (-0.5051009E-03) number of electron 674.0000010 magnetization 0.4122239 augmentation part 200.3398651 magnetization 0.3819312 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.171360 electrons x Angstroem Tr[quadrupol] -14423.389531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000859 eV added-field ion interaction -4.510508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36291E-01 rms(broyden)= 0.36290E-01 rms(prec ) = 0.38527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 22.1594 7.7181 2.3613 2.3613 2.6095 2.4256 2.4256 1.4445 1.4445 1.3174 1.3174 0.8860 0.8860 0.9278 0.9278 0.7806 0.7806 0.6892 0.6892 0.6181 0.6181 0.5476 0.5476 0.4487 0.4487 0.4193 0.1270 0.3654 0.3421 0.3121 0.3048 0.2938 0.2732 0.2561 0.2461 0.2383 0.2412 0.2412 0.1949 0.1949 0.1860 0.1750 0.1682 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.14092569 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403073.36834402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.95391404 PAW double counting = 64229.50537689 -62608.58549762 entropy T*S EENTRO = -0.00180500 eigenvalues EBANDS = -2514.33148155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06801863 eV energy without entropy = -411.06621363 energy(sigma->0) = -411.06741697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11228 total energy-change (2. order) :-0.6695888E-01 (-0.3400794E-03) number of electron 674.0000010 magnetization -0.0403678 augmentation part 200.3382234 magnetization -0.0838505 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.158446 electrons x Angstroem Tr[quadrupol] -14422.507615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000734 eV added-field ion interaction -11.261795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31440E-01 rms(broyden)= 0.31439E-01 rms(prec ) = 0.33990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4124 22.7827 5.9091 2.8355 2.1326 2.1326 1.9422 1.9422 1.7147 1.7147 1.1120 0.8515 0.8515 0.7495 0.7495 0.6116 0.6116 0.6532 0.6532 0.5693 0.5693 0.4879 0.4879 0.3860 0.1379 0.3578 0.1743 0.1676 0.1682 0.1858 0.1952 0.1952 0.3106 0.3106 0.3040 0.2918 0.2715 0.2498 0.2407 0.2407 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38976295 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403067.77864196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89469604 PAW double counting = 64230.52295666 -62609.60138135 entropy T*S EENTRO = -0.00200984 eigenvalues EBANDS = -2513.17925295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13497751 eV energy without entropy = -411.13296766 energy(sigma->0) = -411.13430756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12107 total energy-change (2. order) : 0.1157064E-01 (-0.4969688E-03) number of electron 674.0000010 magnetization 0.2564447 augmentation part 200.3164967 magnetization 0.3131227 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.239040 electrons x Angstroem Tr[quadrupol] -14423.594115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001672 eV added-field ion interaction -12.710846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23734E-01 rms(broyden)= 0.23729E-01 rms(prec ) = 0.26351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 22.0909 7.9804 2.7703 2.1587 2.1587 1.9767 1.9767 1.7274 1.7274 1.2773 0.8529 0.8529 0.7649 0.7649 0.7376 0.7376 0.5621 0.5621 0.6102 0.6102 0.5125 0.5125 0.3851 0.3632 0.1403 0.3292 0.3071 0.3071 0.1677 0.1679 0.1741 0.1857 0.1952 0.1952 0.2911 0.2793 0.2690 0.2496 0.2407 0.2407 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.93977438 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403092.31407584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99802919 PAW double counting = 64219.49015534 -62598.43741510 entropy T*S EENTRO = -0.00206205 eigenvalues EBANDS = -2487.41670573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12340687 eV energy without entropy = -411.12134482 energy(sigma->0) = -411.12271952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11353 total energy-change (2. order) :-0.3370785E-01 (-0.2626406E-03) number of electron 674.0000010 magnetization 0.2841831 augmentation part 200.3088302 magnetization 0.2638326 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.233503 electrons x Angstroem Tr[quadrupol] -14423.286499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001595 eV added-field ion interaction -11.023043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14618E-01 rms(broyden)= 0.14617E-01 rms(prec ) = 0.15676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 21.9495 8.9416 2.1645 2.1645 2.6955 2.0380 1.7770 1.7770 1.6714 1.6714 0.8474 0.8474 0.7612 0.7612 0.7939 0.7939 0.5544 0.5544 0.6160 0.6160 0.5035 0.4978 0.4978 0.3747 0.3718 0.1431 0.3145 0.3072 0.3072 0.1677 0.1679 0.1740 0.1857 0.1953 0.1953 0.2926 0.2719 0.2686 0.2497 0.2437 0.2406 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.62765452 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403087.08999257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97692493 PAW double counting = 64222.05866429 -62600.97603567 entropy T*S EENTRO = -0.00208118 eigenvalues EBANDS = -2494.37114199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15711472 eV energy without entropy = -411.15503354 energy(sigma->0) = -411.15642099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10690 total energy-change (2. order) :-0.2305939E-01 (-0.7445655E-04) number of electron 674.0000010 magnetization 0.1227790 augmentation part 200.3069758 magnetization 0.0897118 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.237321 electrons x Angstroem Tr[quadrupol] -14423.235592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001648 eV added-field ion interaction -10.495194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12513E-01 rms(broyden)= 0.12513E-01 rms(prec ) = 0.13211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 22.1852 9.8561 2.2064 2.2064 2.7344 2.1365 2.1365 2.0262 1.6549 1.6549 0.8442 0.8442 0.7627 0.7627 0.8016 0.8016 0.5663 0.5663 0.6404 0.6152 0.6152 0.5119 0.5119 0.1352 0.3772 0.3772 0.3442 0.1743 0.1681 0.1676 0.1858 0.1952 0.1952 0.3080 0.3080 0.3042 0.2921 0.2712 0.2579 0.2499 0.2407 0.2407 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.15545098 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403085.88816849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.95690006 PAW double counting = 64220.23773454 -62599.13698247 entropy T*S EENTRO = -0.00197122 eigenvalues EBANDS = -2496.12203045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18017411 eV energy without entropy = -411.17820289 energy(sigma->0) = -411.17951703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.4229705E-01 (-0.9259061E-04) number of electron 674.0000010 magnetization 0.0173284 augmentation part 200.3073000 magnetization 0.0057296 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.248475 electrons x Angstroem Tr[quadrupol] -14423.242055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001806 eV added-field ion interaction -10.247136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11108E-01 rms(broyden)= 0.11107E-01 rms(prec ) = 0.14790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 22.3539 10.5025 2.7946 2.2053 2.2053 2.3109 2.3109 1.8996 1.6655 1.6655 0.8446 0.8446 0.8625 0.8625 0.7671 0.7671 0.5708 0.5708 0.6554 0.6264 0.6264 0.5749 0.5058 0.5058 0.3846 0.3650 0.1336 0.3312 0.3079 0.3079 0.1743 0.1681 0.1676 0.1858 0.1952 0.1952 0.2912 0.2912 0.2708 0.2497 0.2472 0.2405 0.2405 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.40335017 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403085.68939157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91539221 PAW double counting = 64215.06075777 -62593.92708296 entropy T*S EENTRO = -0.00189597 eigenvalues EBANDS = -2496.60249375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22247116 eV energy without entropy = -411.22057519 energy(sigma->0) = -411.22183917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11022 total energy-change (2. order) :-0.4082318E-01 (-0.5078120E-04) number of electron 674.0000010 magnetization 0.0232752 augmentation part 200.3069556 magnetization 0.0260899 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.257424 electrons x Angstroem Tr[quadrupol] -14423.239493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001939 eV added-field ion interaction -10.616183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13132E-01 rms(broyden)= 0.13132E-01 rms(prec ) = 0.17926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 19.0976 9.1169 2.0142 2.0142 2.2792 2.2792 2.1129 1.6376 1.6376 1.0929 0.8298 0.8298 0.6922 0.6922 0.7567 0.7197 0.6139 0.6139 0.5415 0.5415 0.4541 0.3889 0.1499 0.3630 0.3456 0.1678 0.1691 0.1743 0.1856 0.1963 0.3189 0.3026 0.2217 0.2896 0.2828 0.2714 0.2397 0.2416 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.03417084 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403086.29845090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87724129 PAW double counting = 64214.02991241 -62592.89143473 entropy T*S EENTRO = -0.00195340 eigenvalues EBANDS = -2495.63167279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26329434 eV energy without entropy = -411.26134094 energy(sigma->0) = -411.26264320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) :-0.3435672E-01 (-0.2268527E-04) number of electron 674.0000010 magnetization 0.0158136 augmentation part 200.3068491 magnetization 0.0139883 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.264145 electrons x Angstroem Tr[quadrupol] -14423.269064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002041 eV added-field ion interaction -10.893333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74886E-02 rms(broyden)= 0.74883E-02 rms(prec ) = 0.93078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 19.0176 9.5327 2.7786 2.0137 2.0137 2.2714 2.2714 1.5214 1.5214 1.4271 0.8433 0.8433 0.7124 0.7124 0.8246 0.8246 0.6131 0.6131 0.5655 0.5012 0.5012 0.4511 0.3810 0.1442 0.3575 0.3462 0.1683 0.1683 0.1734 0.1858 0.1963 0.3173 0.2217 0.3001 0.2897 0.2809 0.2716 0.2454 0.2446 0.2400 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.75691781 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403087.51063593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84809690 PAW double counting = 64215.67637677 -62594.55890555 entropy T*S EENTRO = -0.00196940 eigenvalues EBANDS = -2494.12642461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29765106 eV energy without entropy = -411.29568166 energy(sigma->0) = -411.29699459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10030 total energy-change (2. order) :-0.1651611E-01 (-0.1375454E-04) number of electron 674.0000010 magnetization -0.0017057 augmentation part 200.3060923 magnetization -0.0026423 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.276601 electrons x Angstroem Tr[quadrupol] -14423.364848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002238 eV added-field ion interaction -12.232305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53287E-02 rms(broyden)= 0.53283E-02 rms(prec ) = 0.60499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 19.0017 9.8316 3.0666 2.0116 2.0116 2.3203 2.3203 1.5185 1.5185 1.4946 0.8232 0.8232 0.7496 0.7496 0.8818 0.8818 0.6113 0.6113 0.5886 0.5027 0.5027 0.4505 0.4073 0.1355 0.3829 0.3468 0.3468 0.1678 0.1696 0.1734 0.1858 0.1964 0.3097 0.3017 0.2217 0.2894 0.2785 0.2715 0.2455 0.2444 0.2399 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.41774876 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403090.73902257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83992181 PAW double counting = 64215.51556523 -62594.40690986 entropy T*S EENTRO = -0.00200064 eigenvalues EBANDS = -2489.55836284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31416716 eV energy without entropy = -411.31216653 energy(sigma->0) = -411.31350028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9435 total energy-change (2. order) :-0.6838428E-02 (-0.8679712E-05) number of electron 674.0000010 magnetization -0.0321044 augmentation part 200.3058197 magnetization -0.0287628 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.287623 electrons x Angstroem Tr[quadrupol] -14423.451928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002420 eV added-field ion interaction -13.577911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29561E-02 rms(broyden)= 0.29556E-02 rms(prec ) = 0.32004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 19.0259 10.1803 3.4007 2.0373 2.0373 2.4054 2.4054 1.6134 1.6134 1.5180 1.1136 0.7703 0.7703 0.7793 0.7793 0.7825 0.7825 0.6277 0.6277 0.6221 0.5103 0.5103 0.4510 0.3928 0.1352 0.3634 0.3501 0.1677 0.1696 0.1734 0.1858 0.1964 0.3202 0.2215 0.3020 0.2912 0.2973 0.2755 0.2719 0.2399 0.2409 0.2445 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.07196145 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403093.59700152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83896888 PAW double counting = 64214.77684082 -62593.67282058 entropy T*S EENTRO = -0.00199360 eigenvalues EBANDS = -2485.35585398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32100559 eV energy without entropy = -411.31901199 energy(sigma->0) = -411.32034106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8644 total energy-change (2. order) :-0.3716787E-02 (-0.6046146E-05) number of electron 674.0000010 magnetization -0.0278982 augmentation part 200.3059523 magnetization -0.0172372 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.296148 electrons x Angstroem Tr[quadrupol] -14423.503332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002566 eV added-field ion interaction -14.863953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28972E-02 rms(broyden)= 0.28968E-02 rms(prec ) = 0.30723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 19.0301 10.6047 3.5904 2.0394 2.0394 2.4227 2.4227 1.6403 1.6403 1.4990 1.2290 0.7681 0.7681 0.7937 0.7937 0.8276 0.8276 0.6259 0.6259 0.6310 0.5156 0.5156 0.4560 0.4526 0.1393 0.3790 0.3645 0.3529 0.1679 0.1693 0.1733 0.1858 0.1965 0.3224 0.2216 0.3011 0.2948 0.2891 0.2730 0.2721 0.2403 0.2403 0.2443 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.78577407 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403095.59803618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83840398 PAW double counting = 64214.06730072 -62592.96485059 entropy T*S EENTRO = -0.00199429 eigenvalues EBANDS = -2482.07021303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32472238 eV energy without entropy = -411.32272809 energy(sigma->0) = -411.32405762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7543 total energy-change (2. order) :-0.1429991E-02 (-0.2475617E-05) number of electron 674.0000010 magnetization -0.0051215 augmentation part 200.3059207 magnetization 0.0043605 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.298983 electrons x Angstroem Tr[quadrupol] -14423.482355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002615 eV added-field ion interaction -15.898311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20471E-02 rms(broyden)= 0.20467E-02 rms(prec ) = 0.21719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 10.7883 10.7883 3.5278 2.2346 2.2346 2.5321 1.7954 1.7954 1.7889 1.1939 1.0339 0.7927 0.7927 0.8434 0.6371 0.6371 0.6490 0.6490 0.5365 0.5365 0.4932 0.4605 0.1169 0.3809 0.3607 0.1674 0.1710 0.1744 0.1859 0.2094 0.3256 0.3052 0.2974 0.2798 0.2742 0.2622 0.2501 0.2420 0.2420 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.75136639 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403096.17486869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83809043 PAW double counting = 64213.97865960 -62592.87554305 entropy T*S EENTRO = -0.00199211 eigenvalues EBANDS = -2480.46075788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32615237 eV energy without entropy = -411.32416026 energy(sigma->0) = -411.32548833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7199 total energy-change (2. order) :-0.1116538E-02 (-0.1973360E-05) number of electron 674.0000010 magnetization -0.0010562 augmentation part 200.3059561 magnetization 0.0023165 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.299747 electrons x Angstroem Tr[quadrupol] -14423.435525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002629 eV added-field ion interaction -16.833281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13048E-02 rms(broyden)= 0.13043E-02 rms(prec ) = 0.14448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 10.9208 10.9208 3.6647 2.2321 2.2321 2.5461 1.8339 1.8339 1.7313 1.4720 1.1050 0.7733 0.7733 0.8016 0.6496 0.6496 0.7180 0.6371 0.5315 0.5315 0.5008 0.1175 0.4355 0.4355 0.3819 0.3607 0.1674 0.1710 0.1744 0.1859 0.3219 0.2101 0.3018 0.2972 0.2776 0.2737 0.2525 0.2502 0.2418 0.2418 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.81638256 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403096.22450908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83730233 PAW double counting = 64213.86281431 -62592.75708763 entropy T*S EENTRO = -0.00199553 eigenvalues EBANDS = -2479.47906883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32726891 eV energy without entropy = -411.32527338 energy(sigma->0) = -411.32660373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6574 total energy-change (2. order) :-0.5911195E-03 (-0.7363783E-06) number of electron 674.0000010 magnetization 0.0046367 augmentation part 200.3059534 magnetization 0.0065757 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.301502 electrons x Angstroem Tr[quadrupol] -14423.130847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002659 eV added-field ion interaction -23.228810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95446E-03 rms(broyden)= 0.95376E-03 rms(prec ) = 0.11352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 10.9862 10.9862 3.7660 2.2393 2.2393 2.4638 1.9796 1.8147 1.8147 1.8010 1.0776 0.7983 0.7983 0.7845 0.7845 0.6464 0.6464 0.6078 0.6078 0.5389 0.5389 0.5219 0.4567 0.1180 0.3817 0.3605 0.1674 0.1711 0.1743 0.1860 0.3268 0.2104 0.3102 0.2974 0.2858 0.2753 0.2713 0.2338 0.2496 0.2435 0.2435 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.42082297 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403096.56062669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83735328 PAW double counting = 64213.81733954 -62592.71053134 entropy T*S EENTRO = -0.00199152 eigenvalues EBANDS = -2472.74911920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32786003 eV energy without entropy = -411.32586850 energy(sigma->0) = -411.32719619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6350 total energy-change (2. order) :-0.3088667E-03 (-0.5158568E-06) number of electron 674.0000010 magnetization -0.0010053 augmentation part 200.3060446 magnetization -0.0011881 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.303234 electrons x Angstroem Tr[quadrupol] -14423.010113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002690 eV added-field ion interaction -26.076523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85389E-03 rms(broyden)= 0.85312E-03 rms(prec ) = 0.10441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 11.1264 10.8906 4.0061 2.2324 2.2324 2.4014 2.3048 1.8241 1.8241 1.7464 1.0970 0.8015 0.8015 0.9180 0.7892 0.6379 0.6379 0.7217 0.6278 0.5432 0.5432 0.5227 0.4532 0.4146 0.1235 0.3649 0.3596 0.1675 0.1733 0.1739 0.1867 0.2026 0.2026 0.3226 0.2988 0.2988 0.2757 0.2749 0.2543 0.2492 0.2428 0.2428 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.57307965 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403096.94913603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83750054 PAW double counting = 64213.54040119 -62592.43185833 entropy T*S EENTRO = -0.00199745 eigenvalues EBANDS = -2469.51505141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32816889 eV energy without entropy = -411.32617144 energy(sigma->0) = -411.32750308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4538 total energy-change (2. order) :-0.1931418E-03 (-0.2124217E-06) number of electron 674.0000010 magnetization -0.0006099 augmentation part 200.3060467 magnetization 0.0003418 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.305016 electrons x Angstroem Tr[quadrupol] -14422.984253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002722 eV added-field ion interaction -27.139800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48196E-03 rms(broyden)= 0.48062E-03 rms(prec ) = 0.63966E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 12.0114 10.3484 4.2303 2.2052 2.2052 2.4659 2.4659 1.8245 1.8245 1.7726 1.2092 1.0152 0.8065 0.8065 0.8112 0.8112 0.6414 0.6414 0.6391 0.6391 0.5415 0.5415 0.5160 0.4543 0.1130 0.3839 0.3629 0.3526 0.1675 0.1700 0.1747 0.1872 0.1872 0.2088 0.3205 0.2999 0.2974 0.2761 0.2749 0.2427 0.2427 0.2493 0.2493 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.50977051 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403097.40421377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83788818 PAW double counting = 64213.42376941 -62592.31509846 entropy T*S EENTRO = -0.00199552 eigenvalues EBANDS = -2467.99737534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32836204 eV energy without entropy = -411.32636652 energy(sigma->0) = -411.32769686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4542 total energy-change (2. order) :-0.1840957E-03 (-0.2105296E-06) number of electron 674.0000010 magnetization 0.0009802 augmentation part 200.3059938 magnetization 0.0014329 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.306005 electrons x Angstroem Tr[quadrupol] -14422.995214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002739 eV added-field ion interaction -27.227794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35665E-03 rms(broyden)= 0.35485E-03 rms(prec ) = 0.44756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 11.2264 5.7221 3.6118 2.5995 2.5995 2.0574 2.0574 1.5501 1.4273 1.1468 1.1468 0.9292 0.9292 0.6906 0.6906 0.6533 0.6533 0.6506 0.5982 0.5982 0.4728 0.1107 0.4431 0.3794 0.3794 0.3484 0.1672 0.1716 0.1876 0.1876 0.3260 0.2145 0.3031 0.2849 0.2826 0.2700 0.2503 0.2476 0.2410 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.42175948 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403097.67894892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83807143 PAW double counting = 64213.34904919 -62592.24009962 entropy T*S EENTRO = -0.00199455 eigenvalues EBANDS = -2467.63527609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32854613 eV energy without entropy = -411.32655158 energy(sigma->0) = -411.32788128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5464 total energy-change (2. order) :-0.6793853E-04 (-0.2117242E-06) number of electron 674.0000010 magnetization 0.0016946 augmentation part 200.3059015 magnetization 0.0017877 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.304779 electrons x Angstroem Tr[quadrupol] -14423.789695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002718 eV added-field ion interaction -11.659738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15415E-02 rms(broyden)= 0.15410E-02 rms(prec ) = 0.22696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 11.3375 5.8068 3.6455 2.7254 2.7254 1.9753 1.9753 1.7544 1.3614 1.1669 1.1669 1.0068 1.0068 0.6909 0.6909 0.7734 0.6267 0.6267 0.6449 0.5944 0.5944 0.0182 0.4589 0.4027 0.3834 0.3698 0.3484 0.1678 0.1674 0.1878 0.1878 0.3222 0.2142 0.3002 0.2840 0.2780 0.2678 0.2403 0.2501 0.2423 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.98983717 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403097.92459391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83857232 PAW double counting = 64213.32681204 -62592.21781278 entropy T*S EENTRO = -0.00199122 eigenvalues EBANDS = -2482.95833062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32861407 eV energy without entropy = -411.32662285 energy(sigma->0) = -411.32795033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3494 total energy-change (2. order) :-0.8960997E-05 (-0.4796326E-07) number of electron 674.0000010 magnetization 0.0016946 augmentation part 200.3059015 magnetization 0.0017877 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.303599 electrons x Angstroem Tr[quadrupol] -14424.199608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002697 eV added-field ion interaction -3.462141 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.18745455 Ewald energy TEWEN = 353147.66825963 -Hartree energ DENC = -403097.83966056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83838433 PAW double counting = 64213.32019410 -62592.21065265 entropy T*S EENTRO = -0.00199214 eigenvalues EBANDS = -2491.24124361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32862303 eV energy without entropy = -411.32663089 energy(sigma->0) = -411.32795898 -------------------------------------------------------------------------------------------------------- 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 -73.7583 2 -73.7471 3 -73.7533 4 -73.7568 5 -73.7615 6 -73.7613 7 -73.7585 8 -73.7644 9 -73.7608 10 -73.7483 11 -73.7553 12 -73.7437 13 -73.7573 14 -73.7485 15 -73.7639 16 -73.7562 17 -74.2673 18 -74.2827 19 -74.2679 20 -74.2711 21 -74.2618 22 -74.2812 23 -74.2736 24 -74.2910 25 -74.2748 26 -74.2686 27 -74.2704 28 -74.2660 29 -74.2800 30 -74.2715 31 -74.2712 32 -74.2836 33 -74.3016 34 -74.2662 35 -74.2978 36 -74.2732 37 -74.2600 38 -74.2574 39 -74.2671 40 -74.2654 41 -74.2775 42 -74.2747 43 -74.2742 44 -74.2746 45 -74.2701 46 -74.2736 47 -74.2889 48 -74.2611 49 -73.8008 50 -73.7267 51 -73.7804 52 -73.7520 53 -73.7852 54 -73.7397 55 -73.7743 56 -73.7604 57 -73.7499 58 -73.7601 59 -73.7529 60 -73.7727 61 -73.7711 62 -73.7734 63 -73.7477 64 -73.7583 65 -38.5306 66 -44.2298 67 -40.3544 68 -40.5597 69 -76.1968 70 -76.1532 71 -77.6150 72 -78.1143 73 -95.2260 E-fermi : -0.1047 XC(G=0): -5.1483 alpha+bet : -5.3889 Fermi energy: -0.1046630642 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.1336 1.00000 2 -23.5085 1.00000 3 -21.1831 1.00000 4 -21.0256 1.00000 5 -10.3740 1.00000 6 -9.7068 1.00000 7 -9.6007 1.00000 8 -9.2246 1.00000 9 -8.6231 1.00000 10 -8.3435 1.00000 11 -7.9574 1.00000 12 -7.8689 1.00000 13 -7.8675 1.00000 14 -7.8647 1.00000 15 -7.8618 1.00000 16 -7.8598 1.00000 17 -7.8576 1.00000 18 -7.2335 1.00000 19 -7.1822 1.00000 20 -7.1641 1.00000 21 -6.9358 1.00000 22 -6.9339 1.00000 23 -6.9326 1.00000 24 -6.7931 1.00000 25 -6.7918 1.00000 26 -6.7915 1.00000 27 -6.7837 1.00000 28 -6.7805 1.00000 29 -6.7749 1.00000 30 -6.7708 1.00000 31 -6.7705 1.00000 32 -6.7680 1.00000 33 -6.3321 1.00000 34 -6.3306 1.00000 35 -6.3286 1.00000 36 -6.0421 1.00000 37 -6.0351 1.00000 38 -6.0327 1.00000 39 -6.0314 1.00000 40 -6.0281 1.00000 41 -6.0251 1.00000 42 -6.0218 1.00000 43 -6.0195 1.00000 44 -6.0175 1.00000 45 -6.0173 1.00000 46 -6.0142 1.00000 47 -6.0140 1.00000 48 -6.0131 1.00000 49 -6.0068 1.00000 50 -6.0059 1.00000 51 -5.9364 1.00000 52 -5.9249 1.00000 53 -5.9223 1.00000 54 -5.8752 1.00000 55 -5.8629 1.00000 56 -5.8612 1.00000 57 -5.8589 1.00000 58 -5.8585 1.00000 59 -5.8541 1.00000 60 -5.8158 1.00000 61 -5.6783 1.00000 62 -5.6731 1.00000 63 -5.6694 1.00000 64 -5.6641 1.00000 65 -5.6621 1.00000 66 -5.6600 1.00000 67 -5.5952 1.00000 68 -5.5465 1.00000 69 -5.5410 1.00000 70 -5.5370 1.00000 71 -5.5360 1.00000 72 -5.5343 1.00000 73 -5.5321 1.00000 74 -5.1971 1.00000 75 -5.1939 1.00000 76 -5.1927 1.00000 77 -5.1907 1.00000 78 -5.1879 1.00000 79 -5.1877 1.00000 80 -5.1115 1.00000 81 -5.1030 1.00000 82 -5.0978 1.00000 83 -5.0454 1.00000 84 -5.0412 1.00000 85 -5.0326 1.00000 86 -5.0312 1.00000 87 -5.0263 1.00000 88 -5.0212 1.00000 89 -4.9942 1.00000 90 -4.9909 1.00000 91 -4.9880 1.00000 92 -4.9850 1.00000 93 -4.9838 1.00000 94 -4.9821 1.00000 95 -4.7349 1.00000 96 -4.6563 1.00000 97 -4.5965 1.00000 98 -4.5884 1.00000 99 -4.5762 1.00000 100 -4.5732 1.00000 101 -4.5663 1.00000 102 -4.5455 1.00000 103 -4.5345 1.00000 104 -4.5263 1.00000 105 -4.5250 1.00000 106 -4.5220 1.00000 107 -4.5178 1.00000 108 -4.5164 1.00000 109 -4.5136 1.00000 110 -4.5114 1.00000 111 -4.5092 1.00000 112 -4.5028 1.00000 113 -4.4907 1.00000 114 -4.4151 1.00000 115 -4.3945 1.00000 116 -4.3841 1.00000 117 -4.3813 1.00000 118 -4.3808 1.00000 119 -4.3765 1.00000 120 -4.3548 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0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.345E+01 -.656E+01 0.132E-03 0.278E-03 -.209E-01 ----------------------------------------------------------------------------------------------- -.627E+02 -.101E+01 0.738E+00 0.853E-13 -.114E-12 0.273E-11 0.627E+02 0.101E+01 -.595E+01 -.220E-02 0.122E-02 0.522E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00306 6.36710 0.01934 0.003938 -0.002439 -0.007608 9.61930 8.76708 0.01374 0.005631 -0.004856 0.001131 8.23401 6.36759 0.01905 -0.002988 -0.006084 -0.032680 6.84562 8.76810 0.02297 -0.001366 -0.003678 -0.016879 12.38831 3.96515 0.02122 0.005871 -0.001794 -0.013331 11.00557 1.56293 0.02933 -0.003042 -0.001318 -0.006898 9.61955 3.96495 0.02192 -0.000965 -0.004679 -0.021087 2.69119 1.56592 0.02277 0.001382 0.002158 0.006860 15.16025 8.76696 0.02640 0.003248 -0.001828 -0.007224 13.77239 6.36773 0.01559 0.003040 -0.000883 -0.009957 12.38831 8.76585 0.02026 0.002958 -0.003445 0.001151 5.45918 6.36747 0.01385 0.001074 -0.006907 -0.016890 8.23187 1.56170 0.02539 0.000017 0.002730 -0.004383 6.84793 3.96345 0.01806 -0.003606 -0.001849 -0.011937 5.46074 1.56377 0.02756 0.002245 0.001057 -0.004100 4.07411 3.96372 0.01999 0.004254 -0.000422 -0.017110 12.38937 7.16238 2.31727 0.003089 -0.001376 0.005311 11.00716 4.75921 2.31582 -0.007094 0.001039 -0.008735 9.62126 7.16523 2.31265 -0.004899 0.000477 -0.009774 13.77538 4.76129 2.30862 0.014472 0.003595 0.013234 11.00600 9.56158 2.32166 -0.002459 -0.002086 0.009117 4.08285 2.36445 2.32779 0.008306 0.011977 -0.002769 8.23774 9.56873 2.31202 -0.003714 -0.014880 0.023204 12.39786 2.36008 2.32245 0.002711 0.011446 0.001764 8.23517 4.75970 2.30798 -0.001506 0.017059 -0.023654 6.84516 7.16322 2.30616 0.007650 0.005438 -0.004043 5.46177 4.75905 2.30492 -0.002314 0.013730 0.018105 15.16038 7.16094 2.31154 0.006589 -0.000250 0.002677 9.62096 2.35694 2.31849 0.003514 0.004312 -0.003483 13.77394 9.56199 2.32472 0.008951 0.002739 -0.004005 6.84755 2.36101 2.32249 -0.005196 -0.004109 -0.009445 16.54882 9.56040 2.32846 0.004537 -0.005505 -0.001277 5.46799 3.15912 4.58609 -0.040620 -0.012403 -0.084205 4.07042 5.55598 4.55280 0.022663 0.006282 -0.002619 2.69013 3.15589 4.58084 0.030774 0.012211 0.009426 12.38745 5.55282 4.57114 -0.000096 0.009478 -0.020948 6.84598 0.75727 4.58778 0.005119 0.008155 -0.021531 11.00422 7.95937 4.58193 0.006879 0.012706 -0.024180 4.07654 0.76227 4.58495 0.004097 0.004751 -0.013440 13.77682 7.96554 4.57485 -0.001696 -0.008787 -0.010761 9.62741 5.55659 4.56155 0.001272 0.005015 -0.040548 8.24469 3.15130 4.56375 -0.022239 0.030161 0.005977 6.85170 5.56309 4.54474 0.007741 -0.022424 0.011217 11.01435 3.14429 4.57386 -0.011058 0.027505 -0.027926 8.23229 7.98027 4.55567 0.011732 -0.021265 -0.010891 1.30550 0.76090 4.58748 0.004051 -0.002874 -0.024806 5.46180 7.96311 4.57645 -0.002660 -0.000853 -0.028486 9.62208 0.75589 4.58854 -0.004585 0.003858 -0.026892 6.84521 3.94634 6.82807 0.024822 0.067173 0.031361 5.45506 1.54405 6.89028 0.018643 0.032286 -0.002723 4.04873 3.95508 6.85797 0.079302 0.034013 0.023814 8.23427 1.54752 6.88054 0.005063 0.072905 0.065371 5.46108 6.36909 6.82554 0.042927 -0.008162 -0.069064 15.15751 8.75935 6.88969 0.013466 -0.003182 -0.010325 13.75995 6.36567 6.84367 0.011153 0.005018 0.016818 12.38843 8.75794 6.88809 0.000087 0.008479 -0.011856 2.68377 1.55129 6.89110 0.006970 0.003999 -0.014452 12.38483 3.95396 6.88127 0.010195 0.010777 -0.021515 11.00419 1.55126 6.89392 0.003843 0.005700 -0.028076 9.64456 3.95297 6.84654 -0.114416 -0.020333 0.074093 9.62164 8.76548 6.88323 0.000562 -0.002324 -0.020814 8.25812 6.39023 6.80970 -0.050397 0.067537 -0.267850 6.85022 8.76533 6.88381 -0.004903 -0.014765 -0.022092 11.00797 6.36031 6.88199 -0.006649 0.003078 -0.041152 8.29833 3.69221 9.34314 -1.600122 4.276566 -0.495702 8.06391 5.33850 8.84102 8.497853 10.303717 -10.873809 5.53431 4.81392 9.50224 2.480807 -0.444733 0.459515 4.67901 6.09718 9.46457 0.231765 2.116107 0.453378 7.67814 4.85285 9.34656 -7.352656 -13.676681 9.337070 4.69327 5.17342 9.32932 -2.811322 -1.590937 -0.854352 8.68206 3.66624 11.00408 6.099763 -2.137503 -3.984626 6.52501 4.84393 11.55500 -13.215055 10.823891 -2.618817 7.54727 4.09485 11.61348 7.562598 -9.993508 9.341130 ----------------------------------------------------------------------------------- total drift: -0.000454 0.000296 0.007770 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -449.0730268013 eV energy without entropy= -449.0710346623 energy(sigma->0) = -449.07236275 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.202 7.792 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.838 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.192 7.833 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.272 7.198 7.835 41 0.367 0.274 7.198 7.838 42 0.366 0.274 7.197 7.838 43 0.367 0.274 7.199 7.840 44 0.366 0.275 7.198 7.839 45 0.366 0.274 7.200 7.839 46 0.366 0.274 7.197 7.837 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.199 7.837 49 0.366 0.215 7.214 7.795 50 0.374 0.213 7.206 7.794 51 0.365 0.212 7.208 7.784 52 0.375 0.215 7.204 7.794 53 0.369 0.215 7.214 7.798 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.792 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.377 0.218 7.210 7.804 61 0.377 0.217 7.200 7.794 62 0.381 0.221 7.221 7.824 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.202 7.794 65 0.788 0.297 0.143 1.228 66 1.434 1.033 0.525 2.992 67 1.228 0.723 0.397 2.349 68 1.230 0.700 0.391 2.320 69 0.150 0.651 0.000 0.801 70 0.146 0.651 0.000 0.796 71 0.156 0.639 0.000 0.795 72 0.156 0.654 0.000 0.810 73 0.514 0.743 0.213 1.470 -------------------------------------------------- tot 29.49 21.71 462.53 513.73 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): 5740.207 User time (sec): 4660.817 System time (sec): 1079.389 Elapsed time (sec): 5743.913 Maximum memory used (kb): 213368. Average memory used (kb): N/A Minor page faults: 150465 Major page faults: 0 Voluntary context switches: 3128