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 2024.09.22 17:52:29 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 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- 15 2.77 3 2.77 11 2.77 1 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 2.78 14 2.78 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 2 2.77 3 2.77 8 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79 24 2.80 7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.162 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.82 9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 4 2.77 10 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 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 2.78 3 2.78 14 2.78 26 2.79 28 2.79 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.78 29 2.80 30 2.80 31 2.80 14 0.412 0.413 0.001- 15 2.77 7 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- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.78 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 40 2.77 19 2.77 21 2.77 36 2.77 38 2.77 28 2.77 18 2.77 30 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 44 2.77 29 2.77 19 2.77 24 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.77 25 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 28 2.77 18 2.77 22 2.77 17 2.77 27 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 23 2.77 19 2.77 17 2.77 38 2.77 22 2.77 37 2.77 31 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.76 21 2.77 24 2.77 20 2.77 23 2.77 15 2.80 16 2.81 8 2.82 23 0.245 0.997 0.080- 45 2.74 24 2.77 21 2.77 19 2.77 22 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 2 2.80 4 2.80 24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 35 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.80 25 0.495 0.496 0.079- 43 2.74 41 2.77 42 2.77 29 2.77 31 2.77 18 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 27 2.77 28 2.77 19 2.77 25 2.78 23 2.78 3 2.79 4 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 25 2.77 26 2.77 20 2.77 28 2.78 16 2.79 33 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 40 2.77 30 2.77 26 2.77 27 2.78 32 2.78 9 2.79 10 2.79 12 2.79 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 25 2.77 30 2.77 18 2.77 31 2.77 48 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 29 2.77 37 2.77 17 2.77 48 2.77 28 2.77 32 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 33 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 46 2.78 23 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.329 0.330 0.158- 49 2.72 22 2.76 37 2.77 35 2.77 34 2.77 42 2.77 31 2.77 43 2.78 39 2.78 27 2.79 51 2.81 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78 43 2.78 47 2.79 55 2.81 51 2.82 35 0.079 0.329 0.158- 22 2.76 44 2.77 34 2.77 39 2.77 46 2.77 24 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 44 2.77 34 2.77 35 2.77 38 2.77 55 2.78 40 2.79 64 2.81 58 2.81 37 0.578 0.079 0.158- 39 2.77 40 2.77 38 2.77 33 2.77 42 2.77 30 2.77 21 2.77 31 2.77 48 2.78 52 2.79 56 2.80 50 2.81 38 0.578 0.829 0.158- 37 2.77 21 2.77 17 2.77 41 2.77 19 2.77 40 2.77 39 2.77 45 2.77 36 2.77 64 2.81 61 2.81 56 2.81 39 0.328 0.080 0.158- 45 2.76 22 2.76 37 2.77 35 2.77 46 2.77 38 2.77 21 2.77 23 2.78 33 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 37 2.77 17 2.77 48 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.79 54 2.81 56 2.82 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78 60 2.78 44 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 37 2.77 49 2.77 44 2.77 33 2.77 41 2.78 43 2.79 60 2.79 52 2.82 43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.78 53 2.78 45 2.78 47 2.78 34 2.78 49 2.79 42 2.79 62 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 60 2.76 48 2.76 29 2.76 35 2.77 36 2.77 18 2.77 42 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.77 35 2.77 39 2.77 24 2.77 48 2.77 32 2.78 23 2.78 63 2.80 57 2.80 59 2.80 47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.77 28 2.77 26 2.77 45 2.77 40 2.77 43 2.78 34 2.79 63 2.82 54 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77 37 2.78 52 2.79 54 2.80 59 2.81 49 0.411 0.413 0.234- 33 2.72 66 2.75 42 2.77 43 2.79 50 2.79 52 2.79 51 2.79 53 2.80 60 2.82 62 2.84 50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81 33 2.81 51 0.158 0.414 0.237- 58 2.74 55 2.77 57 2.77 35 2.78 49 2.79 53 2.81 50 2.81 33 2.81 34 2.82 52 0.663 0.161 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.79 48 2.79 37 2.79 60 2.80 42 2.82 53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 55 2.79 49 2.80 62 2.80 51 2.81 54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79 34 2.81 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.76 54 2.77 37 2.80 38 2.81 40 2.82 57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 51 2.77 58 2.77 46 2.80 35 2.81 39 2.81 58 0.912 0.412 0.237- 60 2.73 51 2.74 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.80 48 2.81 44 2.82 60 0.665 0.412 0.235- 58 2.73 59 2.76 44 2.76 64 2.76 41 2.78 42 2.79 52 2.80 49 2.82 62 2.82 61 0.412 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.81 45 2.83 62 0.412 0.668 0.234- 66 2.38 61 2.73 64 2.74 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80 60 2.82 49 2.84 63 0.161 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82 47 2.82 64 0.662 0.663 0.237- 62 2.74 55 2.75 56 2.76 60 2.76 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.541 0.399 0.319- 69 0.98 66 1.54 66 0.447 0.553 0.306- 69 0.98 65 1.54 62 2.38 49 2.75 67 0.253 0.495 0.324- 70 0.97 68 1.54 68 0.106 0.624 0.322- 70 0.98 67 1.54 53 2.73 69 0.444 0.468 0.312- 66 0.98 65 0.98 70 0.155 0.522 0.323- 67 0.97 68 0.98 71 0.590 0.403 0.387- 72 0.330 0.533 0.404- 73 0.466 0.407 0.405- 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 : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661120960 0.663269680 0.000667140 0.411284180 0.913217690 0.000407580 0.411386050 0.663351800 0.000657840 0.161125630 0.913348760 0.000629840 0.911290800 0.413100390 0.000760630 0.911589500 0.162986440 0.000983990 0.661444810 0.413126940 0.000718240 0.161507920 0.163364960 0.000856600 0.911113510 0.913219490 0.000730380 0.910912870 0.663232590 0.000541070 0.661233650 0.913044480 0.000626930 0.161085800 0.663327220 0.000465490 0.661464950 0.162767790 0.000839840 0.411502960 0.412922820 0.000551280 0.411236770 0.163020720 0.000960120 0.161333150 0.412893070 0.000813760 0.744737910 0.746139070 0.079710090 0.745081220 0.496074150 0.079679390 0.495026230 0.746382400 0.079632120 0.994933310 0.496077940 0.079640240 0.495047790 0.996057000 0.079801310 0.245636690 0.246685180 0.080432330 0.245063130 0.996730970 0.079516260 0.995763750 0.246346900 0.079990770 0.495341920 0.495785140 0.079401330 0.244779380 0.746313290 0.079214750 0.245223200 0.495907040 0.079347060 0.994650390 0.746068120 0.079381110 0.745097060 0.245975440 0.079724880 0.744558320 0.996264050 0.079907070 0.494854470 0.246243270 0.079912590 0.994781620 0.996489480 0.079847640 0.328929990 0.329797850 0.158102940 0.078025440 0.579258530 0.156656760 0.079010020 0.329267350 0.158017200 0.828295110 0.578749170 0.157346740 0.578070050 0.079215350 0.157848430 0.578357520 0.829304270 0.157599270 0.328370650 0.079507150 0.157771910 0.828048350 0.830072390 0.157279260 0.579393800 0.578917650 0.157015900 0.579888840 0.328279310 0.156995780 0.328735890 0.580174750 0.156127230 0.830300120 0.327857430 0.157234290 0.327066870 0.831679020 0.156644450 0.078574880 0.079905100 0.157790320 0.077475700 0.831073530 0.156820300 0.828646300 0.079415100 0.157737360 0.410994210 0.412511490 0.234402850 0.411821720 0.160772370 0.237263710 0.158318060 0.413959620 0.236721980 0.662557950 0.161328610 0.236726490 0.160329890 0.666117480 0.233858940 0.911330170 0.912951930 0.237020230 0.909492400 0.664077530 0.235615070 0.661573150 0.912470080 0.237052510 0.161700530 0.162153650 0.237311710 0.911532030 0.412386630 0.237022250 0.912345700 0.161946050 0.237175640 0.665451910 0.411945360 0.235150610 0.411715870 0.913669340 0.236983030 0.412449020 0.667560950 0.234206010 0.161467820 0.913844710 0.236856530 0.662248340 0.662837150 0.236999750 0.540846260 0.398554730 0.318580820 0.447159750 0.553148010 0.306238260 0.253067520 0.495045480 0.324131860 0.106245140 0.623957350 0.322260390 0.444287270 0.467611150 0.311520280 0.155191410 0.521970140 0.323151970 0.589808000 0.403418350 0.386758930 0.330036050 0.533171490 0.404028420 0.465794540 0.406701530 0.405405360 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 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 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) 0.66112096 0.66326968 0.00066714 0.41128418 0.91321769 0.00040758 0.41138605 0.66335180 0.00065784 0.16112563 0.91334876 0.00062984 0.91129080 0.41310039 0.00076063 0.91158950 0.16298644 0.00098399 0.66144481 0.41312694 0.00071824 0.16150792 0.16336496 0.00085660 0.91111351 0.91321949 0.00073038 0.91091287 0.66323259 0.00054107 0.66123365 0.91304448 0.00062693 0.16108580 0.66332722 0.00046549 0.66146495 0.16276779 0.00083984 0.41150296 0.41292282 0.00055128 0.41123677 0.16302072 0.00096012 0.16133315 0.41289307 0.00081376 0.74473791 0.74613907 0.07971009 0.74508122 0.49607415 0.07967939 0.49502623 0.74638240 0.07963212 0.99493331 0.49607794 0.07964024 0.49504779 0.99605700 0.07980131 0.24563669 0.24668518 0.08043233 0.24506313 0.99673097 0.07951626 0.99576375 0.24634690 0.07999077 0.49534192 0.49578514 0.07940133 0.24477938 0.74631329 0.07921475 0.24522320 0.49590704 0.07934706 0.99465039 0.74606812 0.07938111 0.74509706 0.24597544 0.07972488 0.74455832 0.99626405 0.07990707 0.49485447 0.24624327 0.07991259 0.99478162 0.99648948 0.07984764 0.32892999 0.32979785 0.15810294 0.07802544 0.57925853 0.15665676 0.07901002 0.32926735 0.15801720 0.82829511 0.57874917 0.15734674 0.57807005 0.07921535 0.15784843 0.57835752 0.82930427 0.15759927 0.32837065 0.07950715 0.15777191 0.82804835 0.83007239 0.15727926 0.57939380 0.57891765 0.15701590 0.57988884 0.32827931 0.15699578 0.32873589 0.58017475 0.15612723 0.83030012 0.32785743 0.15723429 0.32706687 0.83167902 0.15664445 0.07857488 0.07990510 0.15779032 0.07747570 0.83107353 0.15682030 0.82864630 0.07941510 0.15773736 0.41099421 0.41251149 0.23440285 0.41182172 0.16077237 0.23726371 0.15831806 0.41395962 0.23672198 0.66255795 0.16132861 0.23672649 0.16032989 0.66611748 0.23385894 0.91133017 0.91295193 0.23702023 0.90949240 0.66407753 0.23561507 0.66157315 0.91247008 0.23705251 0.16170053 0.16215365 0.23731171 0.91153203 0.41238663 0.23702225 0.91234570 0.16194605 0.23717564 0.66545191 0.41194536 0.23515061 0.41171587 0.91366934 0.23698303 0.41244902 0.66756095 0.23420601 0.16146782 0.91384471 0.23685653 0.66224834 0.66283715 0.23699975 0.54084626 0.39855473 0.31858082 0.44715975 0.55314801 0.30623826 0.25306752 0.49504548 0.32413186 0.10624514 0.62395735 0.32226039 0.44428727 0.46761115 0.31152028 0.15519141 0.52197014 0.32315197 0.58980800 0.40341835 0.38675893 0.33003605 0.53317149 0.40402842 0.46579454 0.40670153 0.40540536 position of ions in cartesian coordinates (Angst): 11.00658339 6.36840808 0.01938203 9.62224232 8.76829304 0.01184118 8.23825283 6.36919656 0.01911184 6.84948626 8.76955151 0.01829837 12.39339041 3.96639850 0.02209814 11.01020804 1.56492026 0.02858728 9.62352026 3.96665342 0.02086660 2.69622743 1.56855464 0.02488630 15.16380973 8.76831032 0.02121930 13.77579553 6.36805196 0.01571939 12.39244674 8.76662996 0.01821383 5.46306291 6.36896055 0.01352361 8.23589028 1.56282089 0.02439938 6.85130862 3.96469355 0.01601601 5.46303776 1.56524940 0.02789380 4.07753622 3.96440791 0.02364169 12.39301836 7.16408156 2.31577033 11.01060238 4.76307409 2.31487842 9.62583901 7.16641790 2.31350511 13.78070834 4.76311048 2.31374102 11.01013655 9.56367770 2.31842049 4.09083605 2.36855677 2.33675315 8.24231792 9.57014885 2.31013910 12.40554397 2.36530877 2.32392476 8.24016580 4.76029915 2.30680011 6.85099428 7.16575434 2.30137951 5.46780050 4.76146957 2.30522343 15.16337955 7.16340033 2.30621267 9.62436845 2.36174218 2.31620002 13.77758243 9.56566570 2.32149308 6.85143877 2.36431376 2.32165344 16.55303262 9.56783017 2.31976649 5.47503136 3.16656611 4.59327166 4.07615054 5.56177195 4.55125665 2.70125302 3.16147250 4.59078071 12.39149118 5.55688131 4.57130223 6.84813070 0.76058908 4.58587754 11.00939782 7.96259527 4.57863884 4.08135618 0.76339081 4.58365444 13.78195293 7.96997040 4.56934177 9.63288139 5.55849898 4.56169053 8.24896890 3.15198580 4.56110600 6.86083106 5.57056907 4.53587252 11.02291486 3.14793510 4.56803529 8.23652800 7.98539652 4.55089901 1.31410166 0.76721174 4.58418930 5.46597933 7.97958288 4.55600788 9.62735165 0.76250699 4.58265068 6.84338797 3.96074415 6.80996804 5.45705942 1.54366179 6.89308293 4.05002059 3.97464843 6.87734436 8.24003024 1.54900255 6.87747539 5.47014988 6.39575134 6.79416615 15.16472862 8.76574133 6.88600924 13.76473080 6.37616468 6.84518596 12.39302658 8.76111483 6.88694706 2.69164804 1.55692420 6.89447744 12.39210821 3.95954530 6.88606793 11.01282461 1.55493092 6.89052428 9.66139655 3.95530843 6.83169227 9.62953212 8.77262957 6.88492849 8.27337108 6.40961087 6.80424937 6.85602936 8.77431339 6.88125336 11.01668483 6.36425513 6.88541425 8.20567598 3.82673781 9.25554106 8.02396310 5.31107084 8.89695993 5.54999367 4.75319728 9.41681216 4.63680516 5.99094931 9.36244144 7.51794695 4.48978555 9.05041535 4.61410658 5.01171538 9.38834399 8.77547109 3.87343604 11.23627957 6.61468561 5.11926555 11.73799990 7.41874649 3.90495961 11.77800332 -------------------------------------------------------------------------------------------------------- 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 4638 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4223817E+04 (-0.2538530E+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 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.692003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741993 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -403194.54089219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66862615 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00291336 eigenvalues EBANDS = 2466.23774782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.81745081 eV energy without entropy = 4223.82036417 energy(sigma->0) = 4223.81842193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4328298E+04 (-0.3924871E+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 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.692003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741993 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -403194.54089219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66862615 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00406615 eigenvalues EBANDS = -1862.06732583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.48064333 eV energy without entropy = -104.48470948 energy(sigma->0) = -104.48199871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3226601E+03 (-0.3012959E+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 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.692003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741993 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -403194.54089219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66862615 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01179803 eigenvalues EBANDS = -2184.73512788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.14071349 eV energy without entropy = -427.15251152 energy(sigma->0) = -427.14464617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8464139E+01 (-0.8366505E+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 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.692003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741993 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -403194.54089219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66862615 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01336574 eigenvalues EBANDS = -2193.20083503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.60485293 eV energy without entropy = -435.61821867 energy(sigma->0) = -435.60930818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2926779E+00 (-0.2919072E+00) number of electron 674.0000009 magnetization 69.8757934 augmentation part 188.3588900 magnetization 53.6007859 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.692003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99388E+01 rms(broyden)= 0.99384E+01 rms(prec ) = 0.10014E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741993 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -403194.54089219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66862615 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01344444 eigenvalues EBANDS = -2193.49359159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.89753079 eV energy without entropy = -435.91097523 energy(sigma->0) = -435.90201227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4721693E+02 (-0.1112211E+02) number of electron 674.0000009 magnetization 67.1516228 augmentation part 199.3161962 magnetization 50.3388781 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.801704 electrons x Angstroem Tr[quadrupol] -14383.288214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018803 eV added-field ion interaction 9.114036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72653E+01 rms(broyden)= 0.72647E+01 rms(prec ) = 0.77800E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9033 0.9033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.74750361 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402353.80060066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05860189 PAW double counting = 52064.18561751 -50356.15384172 entropy T*S EENTRO = 0.01435404 eigenvalues EBANDS = -2910.67777067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.68059724 eV energy without entropy = -388.69495128 energy(sigma->0) = -388.68538192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11294 total energy-change (2. order) :-0.4026374E+03 (-0.4266648E+02) number of electron 674.0000008 magnetization 65.6134556 augmentation part 181.7719502 magnetization 47.1958670 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.326214 electrons x Angstroem Tr[quadrupol] -14390.880823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.170808 eV added-field ion interaction -317.293063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14786E+02 rms(broyden)= 0.14786E+02 rms(prec ) = 0.19886E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6053 1.0609 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1035.18839946 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -403158.65039993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.05742198 PAW double counting = 55977.01891367 -54302.03734920 entropy T*S EENTRO = -0.01527725 eigenvalues EBANDS = -2139.82523985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.31799235 eV energy without entropy = -791.30271510 energy(sigma->0) = -791.31289994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10047 total energy-change (2. order) : 0.2935284E+03 (-0.1143996E+02) number of electron 674.0000009 magnetization 62.8000517 augmentation part 195.9568763 magnetization 50.6365786 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.436242 electrons x Angstroem Tr[quadrupol] -14398.832778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173636 eV added-field ion interaction 107.652796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91189E+01 rms(broyden)= 0.91186E+01 rms(prec ) = 0.10275E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6269 1.3943 0.3253 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1461.13143150 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402893.10338877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.04429684 PAW double counting = 57921.87400310 -56271.40168961 entropy T*S EENTRO = -0.01641703 eigenvalues EBANDS = -2513.26331995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.78954518 eV energy without entropy = -497.77312815 energy(sigma->0) = -497.78407283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.7968931E+02 (-0.6606875E+01) number of electron 674.0000009 magnetization 60.3414164 augmentation part 200.6532690 magnetization 49.0458768 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.255261 electrons x Angstroem Tr[quadrupol] -14375.921289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001906 eV added-field ion interaction -8.994697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57069E+01 rms(broyden)= 0.57068E+01 rms(prec ) = 0.75544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 1.6807 0.6469 0.3797 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.65566788 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402267.80199628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79858723 PAW double counting = 60666.06387314 -59045.28054852 entropy T*S EENTRO = -0.01617946 eigenvalues EBANDS = -2917.46518006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.10023731 eV energy without entropy = -418.08405785 energy(sigma->0) = -418.09484416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) : 0.2054436E+02 (-0.4110666E+01) number of electron 674.0000009 magnetization 58.5382648 augmentation part 199.7599478 magnetization 44.1268335 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.558872 electrons x Angstroem Tr[quadrupol] -14404.390422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.191556 eV added-field ion interaction -90.167569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43626E+01 rms(broyden)= 0.43621E+01 rms(prec ) = 0.63615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6982 1.8107 0.6028 0.6028 0.3496 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1263.29314627 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402973.44133926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.13811076 PAW double counting = 61120.07863038 -59491.86685025 entropy T*S EENTRO = -0.02107969 eigenvalues EBANDS = -2118.68203118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.55587421 eV energy without entropy = -397.53479452 energy(sigma->0) = -397.54884765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) : 0.6632986E+01 (-0.2554093E+01) number of electron 674.0000009 magnetization 56.8515934 augmentation part 199.2705309 magnetization 40.6614714 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.899245 electrons x Angstroem Tr[quadrupol] -14418.034651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023657 eV added-field ion interaction -42.418870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46680E+01 rms(broyden)= 0.46678E+01 rms(prec ) = 0.58736E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6726 2.1050 0.7077 0.4427 0.4427 0.1269 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.20974375 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -403224.09430130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.33299273 PAW double counting = 61567.40373213 -59940.44497452 entropy T*S EENTRO = -0.01075911 eigenvalues EBANDS = -1911.26486087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.92288842 eV energy without entropy = -390.91212931 energy(sigma->0) = -390.91930205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9994 total energy-change (2. order) : 0.1612992E+02 (-0.7838828E+00) number of electron 674.0000009 magnetization 55.8434829 augmentation part 200.3483814 magnetization 39.4519667 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.245552 electrons x Angstroem Tr[quadrupol] -14410.816722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001764 eV added-field ion interaction -11.583109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30564E+01 rms(broyden)= 0.30557E+01 rms(prec ) = 0.39004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0771 0.5870 0.5870 0.4080 0.4080 0.1260 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.06739824 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -403041.68586307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70007324 PAW double counting = 62275.66941156 -60657.67080635 entropy T*S EENTRO = 0.00301267 eigenvalues EBANDS = -2098.82173608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.79297102 eV energy without entropy = -374.79598369 energy(sigma->0) = -374.79397525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.2692804E+00 (-0.3532002E+00) number of electron 674.0000009 magnetization 55.2083708 augmentation part 200.8012450 magnetization 39.3809504 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.038773 electrons x Angstroem Tr[quadrupol] -14405.373683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 1.481934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24601E+01 rms(broyden)= 0.24600E+01 rms(prec ) = 0.31469E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5973 2.0832 0.4808 0.4808 0.5389 0.4229 0.4229 0.1263 0.2230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.13416131 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402908.26471659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.41091303 PAW double counting = 62188.09051581 -60570.25621875 entropy T*S EENTRO = -0.00202284 eigenvalues EBANDS = -2242.58186130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.52369058 eV energy without entropy = -374.52166773 energy(sigma->0) = -374.52301629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10112 total energy-change (2. order) : 0.1669618E+01 (-0.1358941E+00) number of electron 674.0000009 magnetization 53.8279473 augmentation part 200.9266558 magnetization 37.9356864 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.103512 electrons x Angstroem Tr[quadrupol] -14402.268315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction 4.574015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16375E+01 rms(broyden)= 0.16375E+01 rms(prec ) = 0.19923E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6125 2.1113 0.6852 0.6852 0.5399 0.4627 0.4627 0.1262 0.2448 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22597244 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402843.43465035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.07003408 PAW double counting = 62180.69759446 -60562.91218229 entropy T*S EENTRO = -0.01286563 eigenvalues EBANDS = -2307.43351371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.85407225 eV energy without entropy = -372.84120661 energy(sigma->0) = -372.84978370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.3074573E+01 (-0.1421404E+00) number of electron 674.0000009 magnetization 52.1084216 augmentation part 201.0517988 magnetization 36.5402970 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.241428 electrons x Angstroem Tr[quadrupol] -14396.336125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001705 eV added-field ion interaction 7.786910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11884E+01 rms(broyden)= 0.11883E+01 rms(prec ) = 0.12440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6237 2.1038 0.8789 0.8789 0.5415 0.5415 0.3578 0.3578 0.1262 0.2484 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.43747587 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402730.30745960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.78854618 PAW double counting = 62232.53449429 -60615.27470122 entropy T*S EENTRO = -0.00779675 eigenvalues EBANDS = -2423.04474241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.92864488 eV energy without entropy = -375.92084813 energy(sigma->0) = -375.92604596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10401 total energy-change (2. order) :-0.4922223E+01 (-0.1066084E+00) number of electron 674.0000009 magnetization 49.1794436 augmentation part 201.0914297 magnetization 33.6518284 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.383611 electrons x Angstroem Tr[quadrupol] -14393.604156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004305 eV added-field ion interaction 23.818290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12464E+01 rms(broyden)= 0.12464E+01 rms(prec ) = 0.14709E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6536 2.0066 1.1186 1.1186 0.6336 0.6336 0.3893 0.3893 0.1262 0.3268 0.2597 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.46625586 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402670.81783846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.71532825 PAW double counting = 62214.33476206 -60596.21434092 entropy T*S EENTRO = -0.00780716 eigenvalues EBANDS = -2501.27276672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.85086833 eV energy without entropy = -380.84306118 energy(sigma->0) = -380.84826595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.6228696E+01 (-0.2172894E+00) number of electron 674.0000009 magnetization 46.6479245 augmentation part 200.7298791 magnetization 31.9837684 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.530597 electrons x Angstroem Tr[quadrupol] -14393.347841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008236 eV added-field ion interaction 37.693891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10812E+01 rms(broyden)= 0.10812E+01 rms(prec ) = 0.12065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6691 1.7657 1.7657 0.9813 0.6718 0.6718 0.6141 0.3756 0.3756 0.1262 0.2632 0.2318 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.33792615 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402672.71906114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.13617720 PAW double counting = 62120.73697360 -60499.76354760 entropy T*S EENTRO = -0.00024357 eigenvalues EBANDS = -2518.75332749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.07956409 eV energy without entropy = -387.07932051 energy(sigma->0) = -387.07948289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.3624137E+01 (-0.1163196E+00) number of electron 674.0000009 magnetization 44.7669177 augmentation part 200.5374356 magnetization 30.4998158 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.667964 electrons x Angstroem Tr[quadrupol] -14393.141536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013053 eV added-field ion interaction 47.452515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72097E+00 rms(broyden)= 0.72094E+00 rms(prec ) = 0.76103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6738 1.9555 1.9555 0.8039 0.8039 0.6620 0.6620 0.3914 0.3914 0.1262 0.3343 0.2439 0.2439 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.09173279 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402675.11944302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.73177115 PAW double counting = 62091.46989368 -60469.24401303 entropy T*S EENTRO = -0.00849827 eigenvalues EBANDS = -2528.57068358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.70370153 eV energy without entropy = -390.69520325 energy(sigma->0) = -390.70086877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10299 total energy-change (2. order) :-0.2969380E+01 (-0.4204738E-01) number of electron 674.0000009 magnetization 42.3844206 augmentation part 200.5216357 magnetization 28.6474861 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.715639 electrons x Angstroem Tr[quadrupol] -14392.383404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014983 eV added-field ion interaction 50.839409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68971E+00 rms(broyden)= 0.68970E+00 rms(prec ) = 0.76675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6889 2.0874 2.0874 0.6969 0.6969 0.7700 0.7700 0.5907 0.4221 0.4221 0.1262 0.3092 0.2555 0.2253 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.47669727 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402660.92812333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.49102787 PAW double counting = 62106.95267206 -60484.89580173 entropy T*S EENTRO = -0.01202968 eigenvalues EBANDS = -2546.70306319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.67308197 eV energy without entropy = -393.66105229 energy(sigma->0) = -393.66907207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11203 total energy-change (2. order) :-0.3043133E+01 (-0.6728916E-01) number of electron 674.0000009 magnetization 38.9027634 augmentation part 200.5095967 magnetization 26.0298153 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.716495 electrons x Angstroem Tr[quadrupol] -14391.974481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015018 eV added-field ion interaction 50.900192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74086E+00 rms(broyden)= 0.74085E+00 rms(prec ) = 0.86138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7177 2.2654 2.2654 1.0019 1.0019 0.6721 0.6721 0.6780 0.3969 0.3969 0.3674 0.1262 0.1853 0.2683 0.2444 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.53744425 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402654.08301818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.35042295 PAW double counting = 62098.15488380 -60476.18330314 entropy T*S EENTRO = -0.01452905 eigenvalues EBANDS = -2554.42365474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.71621536 eV energy without entropy = -396.70168630 energy(sigma->0) = -396.71137234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12025 total energy-change (2. order) :-0.3229609E+01 (-0.1137160E+00) number of electron 674.0000009 magnetization 35.3082039 augmentation part 200.4627519 magnetization 23.7114838 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.696764 electrons x Angstroem Tr[quadrupol] -14391.990921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014203 eV added-field ion interaction 43.261886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69933E+00 rms(broyden)= 0.69931E+00 rms(prec ) = 0.81061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7449 2.4771 2.4771 1.1831 1.1831 0.6533 0.6533 0.5954 0.5954 0.3918 0.3918 0.1262 0.3136 0.2472 0.2378 0.1852 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.89995430 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402663.38477649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.06675736 PAW double counting = 62051.12502966 -60428.88086132 entropy T*S EENTRO = -0.01836985 eigenvalues EBANDS = -2538.69909657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.94582416 eV energy without entropy = -399.92745431 energy(sigma->0) = -399.93970088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12108 total energy-change (2. order) :-0.2934629E+01 (-0.1073102E+00) number of electron 674.0000009 magnetization 29.5494884 augmentation part 200.3394197 magnetization 19.2228447 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.608727 electrons x Angstroem Tr[quadrupol] -14392.587877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010840 eV added-field ion interaction 26.898480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56861E+00 rms(broyden)= 0.56859E+00 rms(prec ) = 0.64813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8352 3.9273 2.3368 1.3537 1.3537 0.6598 0.6598 0.7146 0.7146 0.3992 0.3992 0.3916 0.1262 0.2944 0.2541 0.2297 0.1854 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.53991051 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402689.04568363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.86681806 PAW double counting = 61979.97394176 -60357.19119717 entropy T*S EENTRO = -0.01487329 eigenvalues EBANDS = -2497.95490769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.88045269 eV energy without entropy = -402.86557940 energy(sigma->0) = -402.87549493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13004 total energy-change (2. order) :-0.4344411E+01 (-0.2053379E+00) number of electron 674.0000009 magnetization 25.8894496 augmentation part 200.1147272 magnetization 17.8038070 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.349592 electrons x Angstroem Tr[quadrupol] -14394.840221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003575 eV added-field ion interaction 15.447809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65646E+00 rms(broyden)= 0.65645E+00 rms(prec ) = 0.77765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 4.7914 2.3940 1.4129 1.4129 0.6675 0.6675 0.7061 0.7061 0.4816 0.3984 0.3984 0.1262 0.3021 0.2672 0.2343 0.2343 0.1853 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.09650458 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402737.96064510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.61426740 PAW double counting = 61871.69890428 -60248.32472080 entropy T*S EENTRO = -0.02296536 eigenvalues EBANDS = -2439.27174791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.22486415 eV energy without entropy = -407.20189879 energy(sigma->0) = -407.21720903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12014 total energy-change (2. order) :-0.2054356E+01 (-0.7859367E-01) number of electron 674.0000009 magnetization 25.0224211 augmentation part 199.9794700 magnetization 18.6511282 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.119345 electrons x Angstroem Tr[quadrupol] -14396.816857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction 4.561464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68408E+00 rms(broyden)= 0.68407E+00 rms(prec ) = 0.83063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8202 4.7854 2.3908 1.4117 1.4117 0.6673 0.6673 0.7072 0.7072 0.4806 0.3984 0.3984 0.1262 0.3024 0.2670 0.2345 0.2345 0.1853 0.1980 0.0104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.21331838 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402777.18059005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.02866513 PAW double counting = 61788.38222649 -60164.64800410 entropy T*S EENTRO = -0.02149563 eigenvalues EBANDS = -2389.99887864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.27921966 eV energy without entropy = -409.25772402 energy(sigma->0) = -409.27205445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.1642524E+00 (-0.6931323E-02) number of electron 674.0000009 magnetization 24.6502566 augmentation part 199.9551362 magnetization 18.6563328 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.089783 electrons x Angstroem Tr[quadrupol] -14397.700145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 7.181833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63438E+00 rms(broyden)= 0.63438E+00 rms(prec ) = 0.76131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7831 4.7846 2.3904 1.4115 1.4115 0.6673 0.6673 0.7073 0.7073 0.4812 0.3984 0.3984 0.1262 0.3024 0.2672 0.2346 0.2346 0.1853 0.1980 0.0525 0.0364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.83386781 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402789.31661919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.90052502 PAW double counting = 61763.73941352 -60139.91012828 entropy T*S EENTRO = -0.02141095 eigenvalues EBANDS = -2380.61465874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.44347203 eV energy without entropy = -409.42206108 energy(sigma->0) = -409.43633505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10697 total energy-change (2. order) :-0.2387300E+00 (-0.2415032E-02) number of electron 674.0000009 magnetization 22.9797201 augmentation part 199.9490738 magnetization 17.1685727 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.089334 electrons x Angstroem Tr[quadrupol] -14398.081963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction 9.011763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61875E+00 rms(broyden)= 0.61875E+00 rms(prec ) = 0.73550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7932 4.8268 2.3866 1.4177 1.4177 0.6644 0.6644 0.7147 0.7147 0.4434 0.4434 0.4576 0.3985 0.3985 0.1262 0.3042 0.2667 0.2382 0.2344 0.1853 0.1982 0.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.66380048 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402794.00042801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66806677 PAW double counting = 61754.79951486 -60130.96096710 entropy T*S EENTRO = -0.02129914 eigenvalues EBANDS = -2377.77642861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.68220200 eV energy without entropy = -409.66090286 energy(sigma->0) = -409.67510228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11881 total energy-change (2. order) :-0.8096725E+00 (-0.9399515E-02) number of electron 674.0000009 magnetization 22.2748598 augmentation part 199.9359591 magnetization 17.3011144 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.063145 electrons x Angstroem Tr[quadrupol] -14398.574937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -4.297431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72943E+00 rms(broyden)= 0.72943E+00 rms(prec ) = 0.90358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7698 4.7925 2.3800 1.4120 1.4120 0.4518 0.6650 0.6650 0.7153 0.7153 0.3826 0.3826 0.4486 0.3988 0.3988 0.1262 0.3051 0.2644 0.2402 0.2330 0.1853 0.1979 0.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35472325 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402807.41127806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03791751 PAW double counting = 61725.88717261 -60102.13470152 entropy T*S EENTRO = -0.01299471 eigenvalues EBANDS = -2351.15825238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49187455 eV energy without entropy = -410.47887984 energy(sigma->0) = -410.48754298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10723 total energy-change (2. order) : 0.2864353E+00 (-0.1797333E-02) number of electron 674.0000009 magnetization 20.2711181 augmentation part 199.9298644 magnetization 15.5991750 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.116951 electrons x Angstroem Tr[quadrupol] -14399.107323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction -5.865731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73437E+00 rms(broyden)= 0.73437E+00 rms(prec ) = 0.91469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8745 5.1136 2.3512 1.6102 1.6102 1.4108 1.4108 0.6672 0.6672 0.7279 0.7279 0.4639 0.4639 0.3935 0.3935 0.3810 0.1262 0.3130 0.2522 0.2471 0.2305 0.1854 0.1971 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78613964 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402813.32117188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.36153835 PAW double counting = 61713.99605983 -60090.23934584 entropy T*S EENTRO = -0.01105033 eigenvalues EBANDS = -2343.72314775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20543920 eV energy without entropy = -410.19438888 energy(sigma->0) = -410.20175576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12492 total energy-change (2. order) :-0.3326522E+00 (-0.7771775E-02) number of electron 674.0000009 magnetization 19.8285777 augmentation part 199.7713815 magnetization 15.8312865 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.192342 electrons x Angstroem Tr[quadrupol] -14400.483594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001082 eV added-field ion interaction -6.777588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70168E+00 rms(broyden)= 0.70154E+00 rms(prec ) = 0.84380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8461 5.1087 2.3573 1.6884 1.6884 1.4053 1.4053 0.6673 0.6673 0.7275 0.7275 0.4715 0.4715 0.3936 0.3936 0.3778 0.1262 0.3127 0.2526 0.2469 0.2305 0.1854 0.1971 0.1688 0.0339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.87360042 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402832.85470480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.99253921 PAW double counting = 61689.18940880 -60065.38735300 entropy T*S EENTRO = -0.01258402 eigenvalues EBANDS = -2323.28453673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53809136 eV energy without entropy = -410.52550734 energy(sigma->0) = -410.53389669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.2750339E+00 (-0.1892723E-02) number of electron 674.0000009 magnetization 18.0726925 augmentation part 199.9188426 magnetization 14.5586504 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.168542 electrons x Angstroem Tr[quadrupol] -14400.502975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000831 eV added-field ion interaction -4.933224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63578E+00 rms(broyden)= 0.63566E+00 rms(prec ) = 0.74823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8488 5.1171 2.3380 2.0121 2.0121 1.3946 1.3946 0.6674 0.6674 0.7423 0.7423 0.4831 0.4831 0.3928 0.3928 0.3736 0.3134 0.1262 0.2532 0.2471 0.2306 0.1854 0.1972 0.1688 0.1430 0.1430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71821626 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402826.99284436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70647047 PAW double counting = 61676.05734628 -60052.18551379 entropy T*S EENTRO = -0.00573629 eigenvalues EBANDS = -2331.05660255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81312521 eV energy without entropy = -410.80738892 energy(sigma->0) = -410.81121311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12205 total energy-change (2. order) :-0.5723736E+00 (-0.3896539E-02) number of electron 674.0000009 magnetization 14.3419446 augmentation part 199.8982346 magnetization 11.5108104 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.204786 electrons x Angstroem Tr[quadrupol] -14401.396684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001227 eV added-field ion interaction -5.383084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58872E+00 rms(broyden)= 0.58872E+00 rms(prec ) = 0.67990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9239 5.6697 2.7039 2.7039 2.3175 1.3920 1.3920 0.6664 0.6664 0.7097 0.7097 0.6371 0.6371 0.4977 0.3958 0.3958 0.3388 0.3388 0.1262 0.3014 0.2549 0.2423 0.2311 0.1854 0.1971 0.1688 0.1418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.26796024 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402836.94543696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10396626 PAW double counting = 61665.87727436 -60042.05978334 entropy T*S EENTRO = 0.00128626 eigenvalues EBANDS = -2320.57630443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38549884 eV energy without entropy = -411.38678511 energy(sigma->0) = -411.38592760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14315 total energy-change (2. order) :-0.7812506E+00 (-0.1249301E-01) number of electron 674.0000009 magnetization 5.9448981 augmentation part 199.7913013 magnetization 3.7185434 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.286034 electrons x Angstroem Tr[quadrupol] -14402.421542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002393 eV added-field ion interaction -6.665383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62547E+00 rms(broyden)= 0.62529E+00 rms(prec ) = 0.76677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1431 10.8886 3.0868 3.0868 2.1565 1.4408 1.4408 0.9395 0.9395 0.6644 0.6644 0.7783 0.5765 0.5765 0.3945 0.3945 0.3973 0.3218 0.3218 0.1262 0.2507 0.2507 0.2274 0.2274 0.1854 0.1971 0.1697 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.98449444 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402842.10096703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41905019 PAW double counting = 61640.53744666 -60016.83530036 entropy T*S EENTRO = 0.00673919 eigenvalues EBANDS = -2314.12375132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.16674947 eV energy without entropy = -412.17348866 energy(sigma->0) = -412.16899587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16227 total energy-change (2. order) :-0.1277909E+01 (-0.4696399E-01) number of electron 674.0000009 magnetization 6.3083063 augmentation part 199.6264239 magnetization 4.9217443 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.501182 electrons x Angstroem Tr[quadrupol] -14405.215681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007348 eV added-field ion interaction -11.678944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77916E+00 rms(broyden)= 0.77856E+00 rms(prec ) = 0.96412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 12.6027 3.0376 3.0376 2.0858 1.5018 1.5018 0.9211 0.9211 0.8358 0.6636 0.6636 0.5734 0.5734 0.3946 0.3946 0.4428 0.3351 0.3351 0.1262 0.2900 0.2509 0.2451 0.2297 0.1854 0.1965 0.1965 0.1706 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.96597886 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402865.61126068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46884393 PAW double counting = 61607.86048350 -59984.68946557 entropy T*S EENTRO = 0.01309183 eigenvalues EBANDS = -2285.39786877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.44465815 eV energy without entropy = -413.45774998 energy(sigma->0) = -413.44902209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14463 total energy-change (2. order) : 0.1145013E+00 (-0.1036349E-01) number of electron 674.0000009 magnetization 7.0636884 augmentation part 199.6392816 magnetization 5.6106154 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.454593 electrons x Angstroem Tr[quadrupol] -14405.088361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006046 eV added-field ion interaction -10.593292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62352E+00 rms(broyden)= 0.62350E+00 rms(prec ) = 0.76083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 14.3143 3.1054 3.1054 2.0524 1.5713 1.5713 0.9724 0.9724 0.6632 0.6632 0.6760 0.6760 0.6093 0.6093 0.3949 0.3949 0.4304 0.3190 0.3190 0.1262 0.2565 0.2565 0.2334 0.2334 0.1969 0.1854 0.1653 0.1707 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.05293318 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402860.71049477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39793042 PAW double counting = 61631.46628256 -60008.54399963 entropy T*S EENTRO = 0.01177850 eigenvalues EBANDS = -2290.95012585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.33015684 eV energy without entropy = -413.34193534 energy(sigma->0) = -413.33408300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14343 total energy-change (2. order) :-0.6743185E+00 (-0.9858289E-02) number of electron 674.0000009 magnetization 4.6193728 augmentation part 200.0327961 magnetization 3.7003022 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.351490 electrons x Angstroem Tr[quadrupol] -14404.517047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003614 eV added-field ion interaction -8.190698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37996E+00 rms(broyden)= 0.37783E+00 rms(prec ) = 0.41398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 16.6496 3.1679 3.1679 2.0410 1.6127 1.6127 1.0916 1.0916 0.6644 0.6644 0.7359 0.7359 0.5756 0.5756 0.4891 0.3943 0.3943 0.3311 0.3311 0.2883 0.1262 0.2523 0.2438 0.2300 0.2023 0.1971 0.1854 0.1676 0.1666 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.45795895 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402841.07584578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66795271 PAW double counting = 61655.02325319 -60032.37863545 entropy T*S EENTRO = 0.00640215 eigenvalues EBANDS = -2312.65109989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00447536 eV energy without entropy = -414.01087751 energy(sigma->0) = -414.00660941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14317 total energy-change (2. order) :-0.1159999E+01 (-0.8739133E-02) number of electron 674.0000009 magnetization 2.4671424 augmentation part 200.0753803 magnetization 1.9733748 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.369046 electrons x Angstroem Tr[quadrupol] -14405.624476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003984 eV added-field ion interaction -7.498716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27668E+00 rms(broyden)= 0.27655E+00 rms(prec ) = 0.30268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 18.7942 3.1201 3.1201 1.9397 1.7357 1.7357 1.1920 1.1920 0.7918 0.7918 0.6644 0.6644 0.5923 0.5541 0.5541 0.3950 0.3950 0.3806 0.3212 0.3212 0.1262 0.2743 0.2539 0.2413 0.2306 0.1969 0.1854 0.1749 0.1749 0.1656 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.14957028 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402840.79193426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44980508 PAW double counting = 61653.65578778 -60031.34578377 entropy T*S EENTRO = 0.00329781 eigenvalues EBANDS = -2313.23075588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16447421 eV energy without entropy = -415.16777202 energy(sigma->0) = -415.16557348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13087 total energy-change (2. order) :-0.4512774E+00 (-0.4720135E-02) number of electron 674.0000009 magnetization 1.6473107 augmentation part 200.1212556 magnetization 1.6035731 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.415043 electrons x Angstroem Tr[quadrupol] -14405.945195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005039 eV added-field ion interaction -22.054923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26915E+00 rms(broyden)= 0.26914E+00 rms(prec ) = 0.32051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 19.6191 3.1080 3.1080 1.9791 1.9791 1.7025 1.2173 1.2173 0.8280 0.8280 0.6636 0.6636 0.6521 0.5754 0.5754 0.3953 0.3953 0.4132 0.3370 0.3229 0.3229 0.1262 0.2552 0.2552 0.2383 0.2308 0.1969 0.1854 0.1731 0.1731 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.59230892 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402837.46190700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92719105 PAW double counting = 61647.51291737 -60025.48593384 entropy T*S EENTRO = 0.00219580 eigenvalues EBANDS = -2301.64806269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61575162 eV energy without entropy = -415.61794742 energy(sigma->0) = -415.61648356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12111 total energy-change (2. order) :-0.1046692E+00 (-0.3907750E-02) number of electron 674.0000009 magnetization 1.8447813 augmentation part 200.1280843 magnetization 1.9659531 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.447384 electrons x Angstroem Tr[quadrupol] -14405.820083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005855 eV added-field ion interaction -31.782390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23326E+00 rms(broyden)= 0.23326E+00 rms(prec ) = 0.28029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 19.7806 3.3916 3.3916 2.1353 2.1353 1.6169 1.2575 1.2575 0.8128 0.8128 0.6630 0.6630 0.6552 0.6552 0.6351 0.6351 0.4547 0.3947 0.3947 0.3306 0.3306 0.1262 0.2914 0.2565 0.2565 0.2407 0.2305 0.1969 0.1854 0.1731 0.1731 0.1655 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.86402531 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402837.56959920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76422678 PAW double counting = 61657.27171575 -60035.49912350 entropy T*S EENTRO = 0.00243815 eigenvalues EBANDS = -2291.49964288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72042082 eV energy without entropy = -415.72285897 energy(sigma->0) = -415.72123354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12773 total energy-change (2. order) :-0.3516210E+00 (-0.5177175E-02) number of electron 674.0000009 magnetization 1.9074393 augmentation part 200.1190892 magnetization 1.9329278 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.470033 electrons x Angstroem Tr[quadrupol] -14405.422398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006463 eV added-field ion interaction -36.196208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21623E+00 rms(broyden)= 0.21623E+00 rms(prec ) = 0.25592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 19.9876 3.4873 3.4873 2.1621 2.1621 1.5873 1.3058 1.3058 0.8440 0.8440 0.6636 0.6636 0.6926 0.6926 0.6358 0.6358 0.4727 0.3946 0.3946 0.3309 0.3309 0.3037 0.1262 0.2758 0.2508 0.2466 0.2316 0.2344 0.1970 0.1854 0.1730 0.1730 0.1656 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.44959936 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402829.94422068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38062759 PAW double counting = 61671.21481985 -60049.54717343 entropy T*S EENTRO = 0.00120849 eigenvalues EBANDS = -2294.57244171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07204177 eV energy without entropy = -416.07325026 energy(sigma->0) = -416.07244460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11353 total energy-change (2. order) :-0.1282038E+00 (-0.1362655E-02) number of electron 674.0000009 magnetization 1.5004629 augmentation part 200.1182985 magnetization 1.4780572 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.468035 electrons x Angstroem Tr[quadrupol] -14405.024195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006408 eV added-field ion interaction -37.438742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19326E+00 rms(broyden)= 0.19326E+00 rms(prec ) = 0.22921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 20.5606 3.4363 3.4363 2.1977 2.1977 1.5214 1.3636 1.3636 0.9107 0.9107 0.6641 0.6641 0.7289 0.7289 0.5827 0.5827 0.5535 0.3948 0.3948 0.4049 0.3270 0.3270 0.2962 0.1262 0.2561 0.2561 0.2395 0.2307 0.1969 0.1854 0.1898 0.1726 0.1726 0.1656 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.20712078 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402819.87996048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20422437 PAW double counting = 61677.81827339 -60056.17914351 entropy T*S EENTRO = 0.00176246 eigenvalues EBANDS = -2303.31806136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20024559 eV energy without entropy = -416.20200805 energy(sigma->0) = -416.20083308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) :-0.6258047E-01 (-0.5680266E-03) number of electron 674.0000009 magnetization 0.6602109 augmentation part 200.1328982 magnetization 0.7122523 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.464424 electrons x Angstroem Tr[quadrupol] -14404.812528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006310 eV added-field ion interaction -37.149967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17773E+00 rms(broyden)= 0.17773E+00 rms(prec ) = 0.21490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 21.5959 3.2903 3.2903 2.3851 2.3851 1.4247 1.4247 1.3520 1.0601 1.0601 0.7648 0.7648 0.6637 0.6637 0.5994 0.5994 0.6097 0.4489 0.3949 0.3949 0.3366 0.3366 0.3255 0.1262 0.2807 0.2542 0.2542 0.2407 0.2306 0.1969 0.1854 0.1724 0.1724 0.1657 0.1657 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.49599421 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402809.77050700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07776549 PAW double counting = 61677.98617737 -60056.38308433 entropy T*S EENTRO = 0.00138691 eigenvalues EBANDS = -2313.61609749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26282606 eV energy without entropy = -416.26421298 energy(sigma->0) = -416.26328837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11173 total energy-change (2. order) :-0.3094692E-01 (-0.9718467E-03) number of electron 674.0000009 magnetization 0.2889357 augmentation part 200.1651614 magnetization 0.4973838 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.462748 electrons x Angstroem Tr[quadrupol] -14404.539345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006265 eV added-field ion interaction -35.635213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15390E+00 rms(broyden)= 0.15389E+00 rms(prec ) = 0.18621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 22.1084 3.2585 3.2585 2.5845 2.5845 1.4212 1.4212 1.2492 1.1945 1.1945 0.8009 0.8009 0.6633 0.6633 0.6004 0.6004 0.5635 0.4994 0.3948 0.3948 0.4388 0.3293 0.3293 0.1262 0.2923 0.2737 0.2510 0.2478 0.2385 0.2306 0.1970 0.1854 0.1728 0.1728 0.1658 0.1658 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.01079330 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402792.84706059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91721016 PAW double counting = 61679.20848070 -60057.73377380 entropy T*S EENTRO = 0.00190135 eigenvalues EBANDS = -2331.79686286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29377298 eV energy without entropy = -416.29567433 energy(sigma->0) = -416.29440677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) :-0.5802739E-01 (-0.8267236E-03) number of electron 674.0000009 magnetization 0.5266924 augmentation part 200.1858041 magnetization 0.7733770 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.459695 electrons x Angstroem Tr[quadrupol] -14404.129745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006182 eV added-field ion interaction -34.028545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11439E+00 rms(broyden)= 0.11439E+00 rms(prec ) = 0.13221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 22.0420 3.2823 3.2823 2.6174 2.6174 1.3705 1.3569 1.3569 1.2503 1.2503 0.8506 0.8506 0.6633 0.6633 0.5914 0.5914 0.5361 0.5361 0.5231 0.3947 0.3947 0.3781 0.3256 0.3256 0.1262 0.2968 0.2569 0.2569 0.2306 0.2407 0.2390 0.1970 0.1854 0.1730 0.1730 0.1655 0.1655 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.61754330 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402777.27453940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73798996 PAW double counting = 61685.81314804 -60064.47328747 entropy T*S EENTRO = 0.00214558 eigenvalues EBANDS = -2348.72033915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35180037 eV energy without entropy = -416.35394596 energy(sigma->0) = -416.35251557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.1555770E+00 (-0.3512809E-03) number of electron 674.0000009 magnetization 0.8720404 augmentation part 200.1867165 magnetization 1.0334697 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.452341 electrons x Angstroem Tr[quadrupol] -14403.753369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005986 eV added-field ion interaction -32.134570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89568E-01 rms(broyden)= 0.89567E-01 rms(prec ) = 0.99902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 21.9311 3.2936 3.2936 2.6228 2.6228 1.4740 1.4740 1.4216 1.2645 1.2645 0.9206 0.9206 0.6636 0.6636 0.6247 0.6247 0.5868 0.5868 0.5667 0.3948 0.3948 0.4374 0.3462 0.3311 0.3311 0.1262 0.2886 0.2602 0.2549 0.2439 0.2308 0.2345 0.1970 0.1854 0.1730 0.1730 0.1656 0.1656 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.51171491 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402767.58025337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52132510 PAW double counting = 61689.44510611 -60068.13941607 entropy T*S EENTRO = 0.00134006 eigenvalues EBANDS = -2360.21273286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50737737 eV energy without entropy = -416.50871742 energy(sigma->0) = -416.50782405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10877 total energy-change (2. order) :-0.1138415E+00 (-0.3702228E-03) number of electron 674.0000009 magnetization 1.0490949 augmentation part 200.1866290 magnetization 1.0970855 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.431952 electrons x Angstroem Tr[quadrupol] -14403.200152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005458 eV added-field ion interaction -29.397328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68188E-01 rms(broyden)= 0.68187E-01 rms(prec ) = 0.75858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 21.9546 3.2942 3.2942 2.7125 2.7125 1.6998 1.6998 1.3290 1.2717 1.2717 0.9619 0.9619 0.6637 0.6637 0.6590 0.6590 0.6200 0.6200 0.5328 0.5328 0.3948 0.3948 0.4242 0.3290 0.3290 0.1262 0.3022 0.2935 0.2556 0.2556 0.2418 0.2306 0.2339 0.1970 0.1854 0.1730 0.1730 0.1655 0.1655 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.24948492 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402754.63190200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33966999 PAW double counting = 61693.13031517 -60071.84746148 entropy T*S EENTRO = 0.00075043 eigenvalues EBANDS = -2375.80761467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62121887 eV energy without entropy = -416.62196930 energy(sigma->0) = -416.62146901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) :-0.5819106E-01 (-0.4894196E-03) number of electron 674.0000009 magnetization 0.9000913 augmentation part 200.1968813 magnetization 0.8602096 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.398410 electrons x Angstroem Tr[quadrupol] -14402.368804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004644 eV added-field ion interaction -25.925864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46892E-01 rms(broyden)= 0.46891E-01 rms(prec ) = 0.51248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 22.0738 3.3264 3.3264 2.9314 2.9314 2.0761 2.0761 1.3858 1.2210 1.2210 0.9606 0.9606 0.6635 0.6635 0.7773 0.7773 0.6302 0.6302 0.6137 0.6137 0.4644 0.3948 0.3948 0.3574 0.3273 0.3273 0.1262 0.2965 0.2750 0.2547 0.2547 0.2432 0.2308 0.2332 0.1970 0.1854 0.1730 0.1730 0.1655 0.1655 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.72176276 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402734.56831651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17554413 PAW double counting = 61697.58788017 -60076.37575840 entropy T*S EENTRO = 0.00046908 eigenvalues EBANDS = -2399.16652992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67940993 eV energy without entropy = -416.67987900 energy(sigma->0) = -416.67956629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12129 total energy-change (2. order) :-0.5343607E-01 (-0.7122335E-03) number of electron 674.0000009 magnetization 0.6417500 augmentation part 200.2107752 magnetization 0.5764543 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.363442 electrons x Angstroem Tr[quadrupol] -14401.650714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003864 eV added-field ion interaction -17.144149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35769E-01 rms(broyden)= 0.35767E-01 rms(prec ) = 0.38149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 22.0617 4.0733 3.3408 3.3408 2.3531 2.2502 2.2502 1.6981 1.2597 1.2597 0.8946 0.8946 0.6635 0.6635 0.8124 0.8124 0.6306 0.6306 0.6381 0.6381 0.5119 0.3948 0.3948 0.4033 0.3280 0.3280 0.3269 0.1262 0.2913 0.2671 0.2528 0.2528 0.2422 0.2306 0.2338 0.1970 0.1854 0.1730 0.1730 0.1655 0.1655 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.50425805 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402711.20966921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00103795 PAW double counting = 61699.97577721 -60078.83292616 entropy T*S EENTRO = 0.00023662 eigenvalues EBANDS = -2431.11709922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73284600 eV energy without entropy = -416.73308262 energy(sigma->0) = -416.73292487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11759 total energy-change (2. order) :-0.4092879E-01 (-0.5638649E-03) number of electron 674.0000009 magnetization 0.3970172 augmentation part 200.2150778 magnetization 0.3438555 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.336577 electrons x Angstroem Tr[quadrupol] -14401.151201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003314 eV added-field ion interaction -9.851617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30504E-01 rms(broyden)= 0.30502E-01 rms(prec ) = 0.32986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 21.9802 6.1929 3.3348 3.3348 2.3402 2.3402 1.9252 1.9252 1.3053 1.3053 1.0783 0.9219 0.9219 0.6635 0.6635 0.7006 0.7006 0.6421 0.6421 0.6290 0.6290 0.4708 0.3948 0.3948 0.3644 0.3285 0.3285 0.1262 0.3126 0.2932 0.2593 0.2559 0.2488 0.2424 0.2307 0.2327 0.1970 0.1854 0.1730 0.1730 0.1655 0.1655 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.79733984 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402694.67166908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88314260 PAW double counting = 61700.47601534 -60079.33878693 entropy T*S EENTRO = 0.00011050 eigenvalues EBANDS = -2454.86546582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77377479 eV energy without entropy = -416.77388529 energy(sigma->0) = -416.77381162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12125 total energy-change (2. order) :-0.1184009E+00 (-0.7430626E-03) number of electron 674.0000009 magnetization 0.1723641 augmentation part 200.2098884 magnetization 0.1368223 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.325587 electrons x Angstroem Tr[quadrupol] -14400.622180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003101 eV added-field ion interaction -7.587076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36218E-01 rms(broyden)= 0.36217E-01 rms(prec ) = 0.40666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 22.2368 7.7390 3.3348 3.3348 2.4296 2.4296 1.8447 1.8447 1.3281 1.3281 1.3582 0.9582 0.9582 0.6635 0.6635 0.7628 0.7628 0.6332 0.6332 0.6034 0.6034 0.5199 0.3948 0.3948 0.4168 0.3519 0.3294 0.3294 0.1262 0.3027 0.2865 0.2569 0.2569 0.2470 0.2423 0.2307 0.2330 0.1970 0.1854 0.1730 0.1730 0.1655 0.1655 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.06209411 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402683.37376474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72408407 PAW double counting = 61704.07997450 -60082.93040250 entropy T*S EENTRO = -0.00001886 eigenvalues EBANDS = -2468.39968100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89217566 eV energy without entropy = -416.89215680 energy(sigma->0) = -416.89216937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) :-0.1359223E+00 (-0.4047938E-03) number of electron 674.0000009 magnetization -0.1933676 augmentation part 200.2066406 magnetization -0.2017852 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.328693 electrons x Angstroem Tr[quadrupol] -14400.410905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003161 eV added-field ion interaction -6.678769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35400E-01 rms(broyden)= 0.35399E-01 rms(prec ) = 0.40885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 22.8663 5.5052 3.3846 3.3846 2.6506 1.8420 1.6925 1.5588 1.5588 0.9088 0.9088 0.7773 0.6107 0.6107 0.6477 0.6477 0.5894 0.5351 0.4789 0.4789 0.4181 0.3588 0.1322 0.3206 0.3036 0.3036 0.2959 0.2841 0.1573 0.1710 0.1677 0.1660 0.1835 0.2010 0.1985 0.2571 0.2312 0.2376 0.2407 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.97034150 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402679.64671149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57823644 PAW double counting = 61706.13110375 -60084.98134955 entropy T*S EENTRO = -0.00003395 eigenvalues EBANDS = -2473.02522342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02809796 eV energy without entropy = -417.02806401 energy(sigma->0) = -417.02808664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12327 total energy-change (2. order) : 0.5366843E-01 (-0.4688162E-03) number of electron 674.0000009 magnetization 0.0121523 augmentation part 200.1927828 magnetization 0.1009156 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.374698 electrons x Angstroem Tr[quadrupol] -14401.194859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004107 eV added-field ion interaction -6.495594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22755E-01 rms(broyden)= 0.22753E-01 rms(prec ) = 0.23158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 22.6358 6.4479 3.3811 3.3811 2.8121 1.7707 1.7707 1.6097 1.6097 0.9093 0.9093 0.8728 0.7100 0.7100 0.6298 0.6298 0.5640 0.5640 0.4619 0.4619 0.4091 0.4091 0.3567 0.1467 0.1467 0.3048 0.3048 0.3071 0.2957 0.1711 0.1676 0.1659 0.1839 0.1978 0.2056 0.2643 0.2511 0.2314 0.2349 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.15256924 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402698.04491875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71687527 PAW double counting = 61695.25774219 -60073.99663803 entropy T*S EENTRO = 0.00055721 eigenvalues EBANDS = -2455.00615543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97442953 eV energy without entropy = -416.97498674 energy(sigma->0) = -416.97461526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10782 total energy-change (2. order) :-0.3639072E-01 (-0.1062457E-03) number of electron 674.0000009 magnetization 0.2332243 augmentation part 200.1854500 magnetization 0.2626235 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.383962 electrons x Angstroem Tr[quadrupol] -14400.096161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004313 eV added-field ion interaction -24.985678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13687E-01 rms(broyden)= 0.13687E-01 rms(prec ) = 0.14030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 22.3480 7.9630 3.4019 3.4019 2.8795 1.9634 1.9634 1.5681 1.5681 0.9765 0.9765 0.9180 0.9180 0.6219 0.6219 0.6366 0.6366 0.5727 0.5727 0.4475 0.4475 0.4201 0.3866 0.3548 0.1434 0.1497 0.3060 0.3060 0.3086 0.2955 0.1710 0.1676 0.1659 0.1837 0.1980 0.2028 0.2660 0.2543 0.2310 0.2444 0.2372 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.66228033 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402697.51834128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69059977 PAW double counting = 61697.02462784 -60075.74739525 entropy T*S EENTRO = 0.00040912 eigenvalues EBANDS = -2437.06853953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01082024 eV energy without entropy = -417.01122937 energy(sigma->0) = -417.01095662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.4736838E-01 (-0.1536801E-03) number of electron 674.0000009 magnetization 0.2108249 augmentation part 200.1788336 magnetization 0.1795215 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.393442 electrons x Angstroem Tr[quadrupol] -14399.548801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004529 eV added-field ion interaction -33.819730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13296E-01 rms(broyden)= 0.13296E-01 rms(prec ) = 0.14048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4502 22.4346 8.7901 3.3986 3.3986 2.8699 2.0615 2.0615 1.5471 1.5471 1.0753 1.0753 0.9126 0.9126 0.6376 0.6376 0.6630 0.6630 0.5714 0.5714 0.4687 0.4687 0.4218 0.3878 0.3878 0.1376 0.3355 0.3075 0.3075 0.2999 0.2999 0.1525 0.1713 0.1676 0.1660 0.1833 0.1977 0.1977 0.2640 0.2310 0.2526 0.2431 0.2377 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.82801214 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402697.47398857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65278952 PAW double counting = 61699.77115457 -60078.49002156 entropy T*S EENTRO = 0.00039035 eigenvalues EBANDS = -2428.29206383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05818863 eV energy without entropy = -417.05857897 energy(sigma->0) = -417.05831874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10693 total energy-change (2. order) :-0.4295123E-01 (-0.4138911E-04) number of electron 674.0000009 magnetization 0.0640456 augmentation part 200.1798129 magnetization 0.0302137 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.402361 electrons x Angstroem Tr[quadrupol] -14399.332949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004736 eV added-field ion interaction -38.187912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12048E-01 rms(broyden)= 0.12048E-01 rms(prec ) = 0.12696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4510 22.6374 9.3185 3.3933 3.3933 2.8116 2.0882 2.0882 1.5006 1.5006 1.3495 0.9164 0.9164 0.7046 0.7046 0.7940 0.7940 0.6586 0.6257 0.6257 0.5660 0.4448 0.4448 0.4301 0.4237 0.3543 0.1364 0.3240 0.3052 0.3052 0.2935 0.2958 0.1523 0.1717 0.1677 0.1658 0.1831 0.1963 0.1963 0.2629 0.2528 0.2310 0.2430 0.2406 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.45962255 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402697.52760522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60976592 PAW double counting = 61700.32658436 -60079.05634506 entropy T*S EENTRO = 0.00031283 eigenvalues EBANDS = -2423.85901400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10113986 eV energy without entropy = -417.10145269 energy(sigma->0) = -417.10124414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10494 total energy-change (2. order) :-0.3297906E-01 (-0.2006039E-04) number of electron 674.0000009 magnetization 0.0285997 augmentation part 200.1834530 magnetization 0.0231058 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.409810 electrons x Angstroem Tr[quadrupol] -14399.278951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004913 eV added-field ion interaction -40.117515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80770E-02 rms(broyden)= 0.80768E-02 rms(prec ) = 0.89102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3128 16.7028 7.6549 3.0672 3.0672 2.1834 2.1426 2.0931 1.2689 1.2689 1.1918 1.1918 0.9348 0.7171 0.7171 0.6386 0.6386 0.5800 0.5652 0.5652 0.0838 0.4265 0.4054 0.3622 0.3622 0.1441 0.3109 0.3109 0.1696 0.1666 0.1656 0.1896 0.2124 0.1966 0.2920 0.2827 0.2644 0.2332 0.2547 0.2452 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.52984234 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402697.64425196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57517223 PAW double counting = 61699.08341347 -60077.81988047 entropy T*S EENTRO = 0.00028835 eigenvalues EBANDS = -2421.80424165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13411892 eV energy without entropy = -417.13440727 energy(sigma->0) = -417.13421504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9865 total energy-change (2. order) :-0.2052410E-01 (-0.1297332E-04) number of electron 674.0000009 magnetization 0.0142791 augmentation part 200.1840965 magnetization 0.0131537 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.413899 electrons x Angstroem Tr[quadrupol] -14399.278401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005012 eV added-field ion interaction -40.517807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57677E-02 rms(broyden)= 0.57674E-02 rms(prec ) = 0.62519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 17.0251 8.4252 3.0769 3.0769 2.2921 2.2921 2.0283 1.3035 1.3035 1.1821 1.1821 1.1464 0.7973 0.7973 0.6498 0.6498 0.6117 0.5645 0.5645 0.0821 0.4539 0.4074 0.3702 0.3702 0.3467 0.1432 0.3132 0.3067 0.2932 0.1694 0.1666 0.1656 0.1894 0.2125 0.1966 0.2753 0.2642 0.2333 0.2541 0.2448 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.12945174 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402698.49648486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56274815 PAW double counting = 61698.13361894 -60076.86083588 entropy T*S EENTRO = 0.00036289 eigenvalues EBANDS = -2420.56904276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15464302 eV energy without entropy = -417.15500591 energy(sigma->0) = -417.15476399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8582 total energy-change (2. order) :-0.1142110E-01 (-0.5647845E-05) number of electron 674.0000009 magnetization 0.0265099 augmentation part 200.1839386 magnetization 0.0250947 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.416882 electrons x Angstroem Tr[quadrupol] -14399.331525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005084 eV added-field ion interaction -39.566013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45142E-02 rms(broyden)= 0.45140E-02 rms(prec ) = 0.50332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 17.0979 9.2458 3.0789 3.0789 2.4437 2.4437 1.7989 1.7989 1.2849 1.2849 1.0883 1.0883 0.8135 0.8135 0.6598 0.6598 0.6460 0.5531 0.5531 0.5313 0.0809 0.4246 0.4075 0.3667 0.3667 0.1421 0.3178 0.3081 0.3081 0.2929 0.1693 0.1656 0.1665 0.1889 0.2125 0.1966 0.2334 0.2671 0.2636 0.2541 0.2450 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.08117329 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402698.98371791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55445994 PAW double counting = 61697.43812656 -60076.16051035 entropy T*S EENTRO = 0.00035956 eigenvalues EBANDS = -2421.04149398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16606413 eV energy without entropy = -417.16642369 energy(sigma->0) = -417.16618398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7557 total energy-change (2. order) :-0.2645434E-02 (-0.2668075E-05) number of electron 674.0000009 magnetization 0.0212242 augmentation part 200.1837044 magnetization 0.0156815 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.418355 electrons x Angstroem Tr[quadrupol] -14399.392398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005120 eV added-field ion interaction -38.457609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39927E-02 rms(broyden)= 0.39926E-02 rms(prec ) = 0.47342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 17.1345 9.6394 3.0945 3.0945 2.6989 2.3644 1.9091 1.9091 1.2916 1.2916 1.1181 1.1181 0.7847 0.7847 0.7344 0.6617 0.6617 0.5844 0.5577 0.5577 0.4695 0.0810 0.4072 0.3926 0.3529 0.3529 0.1408 0.3136 0.3136 0.1655 0.1669 0.1694 0.1876 0.1968 0.2112 0.2929 0.2831 0.2334 0.2651 0.2423 0.2463 0.2489 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.18954209 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402699.42333975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55477161 PAW double counting = 61697.27828048 -60075.99841174 entropy T*S EENTRO = 0.00036117 eigenvalues EBANDS = -2421.71545219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16870956 eV energy without entropy = -417.16907073 energy(sigma->0) = -417.16882995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6690 total energy-change (2. order) :-0.1276528E-02 (-0.1327213E-05) number of electron 674.0000009 magnetization 0.0093112 augmentation part 200.1840859 magnetization 0.0044465 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.419273 electrons x Angstroem Tr[quadrupol] -14399.462653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005143 eV added-field ion interaction -37.291097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32987E-02 rms(broyden)= 0.32985E-02 rms(prec ) = 0.40778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 17.2150 9.7859 3.1344 3.1344 2.9015 2.3463 1.9909 1.9909 1.3831 1.3831 1.1420 1.1420 0.8363 0.8363 0.7817 0.6486 0.6486 0.6095 0.5704 0.5704 0.5552 0.0822 0.4152 0.3996 0.3650 0.3650 0.1402 0.3358 0.3115 0.3115 0.1655 0.1669 0.1693 0.1876 0.1969 0.2114 0.2928 0.2804 0.2637 0.2332 0.2543 0.2464 0.2464 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.35603115 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402699.80659749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55561327 PAW double counting = 61697.06500891 -60075.78479065 entropy T*S EENTRO = 0.00036597 eigenvalues EBANDS = -2422.50115602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16998609 eV energy without entropy = -417.17035206 energy(sigma->0) = -417.17010808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6583 total energy-change (2. order) :-0.7478931E-03 (-0.1044749E-05) number of electron 674.0000009 magnetization 0.0111705 augmentation part 200.1846123 magnetization 0.0089895 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.420478 electrons x Angstroem Tr[quadrupol] -14399.477145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005172 eV added-field ion interaction -37.398217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27656E-02 rms(broyden)= 0.27654E-02 rms(prec ) = 0.35502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 15.1747 9.2638 2.3808 2.3808 2.7301 1.9682 1.9682 1.8227 1.8227 1.0164 0.9766 0.9766 0.7896 0.6656 0.6656 0.6611 0.5748 0.5748 0.0816 0.4356 0.4356 0.1414 0.3786 0.3786 0.1703 0.1654 0.1668 0.1866 0.2035 0.3395 0.3154 0.3154 0.3065 0.2751 0.2645 0.2339 0.2527 0.2491 0.2437 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.24888180 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402700.25443474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55689309 PAW double counting = 61696.91812306 -60075.63873973 entropy T*S EENTRO = 0.00037082 eigenvalues EBANDS = -2421.94736704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17073398 eV energy without entropy = -417.17110480 energy(sigma->0) = -417.17085759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6518 total energy-change (2. order) :-0.3496622E-03 (-0.9782120E-06) number of electron 674.0000009 magnetization -0.0033157 augmentation part 200.1848338 magnetization -0.0057650 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.420130 electrons x Angstroem Tr[quadrupol] -14399.554501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005164 eV added-field ion interaction -36.113836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18825E-02 rms(broyden)= 0.18821E-02 rms(prec ) = 0.20904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 15.1243 9.1437 2.9701 2.3839 2.3839 2.0394 2.0394 1.8955 1.8955 1.0932 0.9811 0.9811 0.8171 0.7249 0.6589 0.6589 0.5888 0.5888 0.0679 0.5025 0.4390 0.1435 0.3890 0.3890 0.1707 0.1654 0.1674 0.1888 0.2035 0.3528 0.3398 0.3147 0.3147 0.2968 0.2747 0.2332 0.2621 0.2520 0.2520 0.2422 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.53327159 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402700.64985801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55894809 PAW double counting = 61697.04848623 -60075.77024756 entropy T*S EENTRO = 0.00037043 eigenvalues EBANDS = -2422.83759317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17108364 eV energy without entropy = -417.17145407 energy(sigma->0) = -417.17120712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6538 total energy-change (2. order) :-0.2721825E-03 (-0.5436877E-06) number of electron 674.0000009 magnetization 0.0003159 augmentation part 200.1853443 magnetization 0.0009819 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.421038 electrons x Angstroem Tr[quadrupol] -14399.569342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005186 eV added-field ion interaction -36.191857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15386E-02 rms(broyden)= 0.15383E-02 rms(prec ) = 0.17187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 15.1337 9.3059 3.1344 2.3752 2.3752 2.1850 2.0171 2.0171 1.6982 1.2822 1.0026 1.0026 0.9031 0.7456 0.6655 0.6655 0.5952 0.5952 0.5838 0.0737 0.4497 0.3941 0.3941 0.1439 0.1700 0.1654 0.1672 0.1880 0.2004 0.3643 0.3406 0.3188 0.3188 0.3061 0.2304 0.2797 0.2719 0.2614 0.2524 0.2524 0.2423 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.45522818 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402700.97086160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55891853 PAW double counting = 61696.85109141 -60075.57492695 entropy T*S EENTRO = 0.00037778 eigenvalues EBANDS = -2422.43672195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17135583 eV energy without entropy = -417.17173361 energy(sigma->0) = -417.17148175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5411 total energy-change (2. order) :-0.1796938E-03 (-0.3185751E-06) number of electron 674.0000009 magnetization 0.0082460 augmentation part 200.1854647 magnetization 0.0079693 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.420879 electrons x Angstroem Tr[quadrupol] -14399.639831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005182 eV added-field ion interaction -34.922420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14011E-02 rms(broyden)= 0.14007E-02 rms(prec ) = 0.16365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 15.1510 9.5449 3.7510 2.3467 2.3467 2.3024 2.3024 1.8284 1.8284 1.1932 1.1932 0.9977 0.9977 0.7448 0.7030 0.7030 0.6286 0.6286 0.5440 0.5440 0.0726 0.4490 0.3935 0.3935 0.1419 0.3637 0.1703 0.1654 0.1672 0.1952 0.1875 0.3425 0.3141 0.3141 0.3002 0.2187 0.2745 0.2636 0.2490 0.2490 0.2537 0.2417 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.72466880 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402701.16176243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55955330 PAW double counting = 61696.88875153 -60075.61404687 entropy T*S EENTRO = 0.00037089 eigenvalues EBANDS = -2423.51460950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17153552 eV energy without entropy = -417.17190640 energy(sigma->0) = -417.17165915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5737 total energy-change (2. order) :-0.2222981E-03 (-0.3548499E-06) number of electron 674.0000009 magnetization 0.0145167 augmentation part 200.1855294 magnetization 0.0123392 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.420851 electrons x Angstroem Tr[quadrupol] -14399.703430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005181 eV added-field ion interaction -33.664461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11386E-02 rms(broyden)= 0.11381E-02 rms(prec ) = 0.12593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3013 15.0839 9.6531 3.9831 2.3875 2.3875 2.3410 2.3410 1.8301 1.8301 1.2562 1.2562 0.9931 0.9931 0.7280 0.7280 0.7357 0.6529 0.6529 0.5611 0.0704 0.4822 0.4822 0.4312 0.1405 0.3841 0.3841 0.1706 0.1656 0.1670 0.1847 0.1939 0.3499 0.3361 0.3135 0.3135 0.3002 0.2164 0.2746 0.2637 0.2543 0.2499 0.2499 0.2408 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.98262825 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402701.25779417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56016999 PAW double counting = 61696.85554661 -60075.58047548 entropy T*S EENTRO = 0.00036829 eigenvalues EBANDS = -2424.67774007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17175782 eV energy without entropy = -417.17212611 energy(sigma->0) = -417.17188058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4799 total energy-change (2. order) :-0.9885670E-04 (-0.2250945E-06) number of electron 674.0000009 magnetization 0.0095676 augmentation part 200.1855895 magnetization 0.0059317 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.420556 electrons x Angstroem Tr[quadrupol] -14399.766093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005174 eV added-field ion interaction -32.386065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11181E-02 rms(broyden)= 0.11177E-02 rms(prec ) = 0.12347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 12.4578 6.4720 3.7180 1.8875 1.8875 2.2285 2.0490 1.7299 1.2040 1.1068 1.1068 0.8111 0.8111 0.7815 0.6446 0.6446 0.5522 0.5522 0.5015 0.5015 0.0863 0.4040 0.4040 0.1277 0.1652 0.1679 0.1807 0.1954 0.1954 0.3452 0.3176 0.3176 0.3091 0.2812 0.2738 0.2651 0.2372 0.2534 0.2410 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.26103153 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402701.29001946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56088899 PAW double counting = 61696.89494742 -60075.61967490 entropy T*S EENTRO = 0.00036845 eigenvalues EBANDS = -2425.92493747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17185667 eV energy without entropy = -417.17222512 energy(sigma->0) = -417.17197949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3811 total energy-change (2. order) :-0.8519556E-04 (-0.1041381E-06) number of electron 674.0000009 magnetization 0.0075366 augmentation part 200.1857329 magnetization 0.0051409 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.420729 electrons x Angstroem Tr[quadrupol] -14399.768829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005178 eV added-field ion interaction -32.399423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85758E-03 rms(broyden)= 0.85703E-03 rms(prec ) = 0.10044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 12.4567 6.5392 4.1666 2.1231 2.1231 2.1754 2.1754 1.8136 1.2046 1.2046 1.1677 0.8713 0.8713 0.8012 0.6775 0.6775 0.5044 0.5044 0.5569 0.5569 0.0604 0.4474 0.4071 0.4071 0.1383 0.3500 0.1652 0.1679 0.1792 0.1917 0.1966 0.3213 0.3090 0.3052 0.2745 0.2651 0.2596 0.2390 0.2390 0.2521 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.24766913 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402701.34183078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56107169 PAW double counting = 61696.81545193 -60075.54032675 entropy T*S EENTRO = 0.00036805 eigenvalues EBANDS = -2425.85988390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17194187 eV energy without entropy = -417.17230992 energy(sigma->0) = -417.17206455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5334 total energy-change (2. order) :-0.4432856E-04 (-0.2084556E-06) number of electron 674.0000009 magnetization 0.0103495 augmentation part 200.1859617 magnetization 0.0083891 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.418881 electrons x Angstroem Tr[quadrupol] -14400.596777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005133 eV added-field ion interaction -16.009972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13684E-02 rms(broyden)= 0.13679E-02 rms(prec ) = 0.19165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2151 12.4601 7.9465 4.1588 2.0299 2.0299 2.2064 2.2064 1.9079 1.4431 1.2532 1.2532 0.9073 0.9073 0.8092 0.7394 0.6642 0.6642 0.0371 0.5664 0.4891 0.4891 0.5288 0.4458 0.4018 0.4018 0.1383 0.3475 0.1652 0.1679 0.1794 0.2018 0.1854 0.3209 0.3092 0.3001 0.2744 0.2651 0.2365 0.2394 0.2462 0.2520 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.63716563 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402701.36972191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56147191 PAW double counting = 61696.78413873 -60075.50912185 entropy T*S EENTRO = 0.00037522 eigenvalues EBANDS = -2442.22183269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17198620 eV energy without entropy = -417.17236142 energy(sigma->0) = -417.17211127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4066 total energy-change (2. order) :-0.5560381E-04 (-0.1104520E-06) number of electron 674.0000009 magnetization 0.0068918 augmentation part 200.1859239 magnetization 0.0042505 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.419303 electrons x Angstroem Tr[quadrupol] -14400.976997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005143 eV added-field ion interaction -8.519897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62967E-03 rms(broyden)= 0.62887E-03 rms(prec ) = 0.66901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2281 12.4801 7.9472 4.4405 2.1784 2.1784 2.4250 2.4250 1.7980 1.5906 1.2713 1.2713 0.9613 0.9613 0.8435 0.0236 0.7390 0.6733 0.6733 0.5150 0.5150 0.5759 0.5055 0.5055 0.4370 0.3958 0.3958 0.1398 0.3499 0.1652 0.1679 0.1791 0.1874 0.1955 0.3208 0.3093 0.2981 0.2744 0.2655 0.2562 0.2512 0.2457 0.2367 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.12723081 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402701.36608838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56167355 PAW double counting = 61696.79040329 -60075.51520924 entropy T*S EENTRO = 0.00036821 eigenvalues EBANDS = -2449.71595880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17204180 eV energy without entropy = -417.17241001 energy(sigma->0) = -417.17216454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5343 total energy-change (2. order) :-0.3596743E-04 (-0.1874513E-06) number of electron 674.0000009 magnetization 0.0048736 augmentation part 200.1860141 magnetization 0.0030546 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.420081 electrons x Angstroem Tr[quadrupol] -14401.103246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005163 eV added-field ion interaction -6.028983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12573E-02 rms(broyden)= 0.12568E-02 rms(prec ) = 0.18256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 12.4832 7.8115 5.1850 2.5041 2.5041 2.4795 2.4795 1.8013 1.5912 1.2692 1.2692 0.9461 0.9461 0.9500 0.7983 0.0005 0.6787 0.6787 0.5051 0.5051 0.5747 0.5747 0.5301 0.4479 0.1385 0.4028 0.4028 0.1652 0.1679 0.1766 0.1874 0.1951 0.3618 0.3208 0.3208 0.2994 0.3043 0.2742 0.2651 0.2551 0.2512 0.2457 0.2360 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.61812532 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402701.31719978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56162898 PAW double counting = 61696.74767682 -60075.47245359 entropy T*S EENTRO = 0.00036512 eigenvalues EBANDS = -2452.25575941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17207777 eV energy without entropy = -417.17244289 energy(sigma->0) = -417.17219948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.9416901E-05 (-0.3827365E-07) number of electron 674.0000009 magnetization 0.0048736 augmentation part 200.1860141 magnetization 0.0030546 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.420320 electrons x Angstroem Tr[quadrupol] -14401.102931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005168 eV added-field ion interaction -6.032406 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.61469658 Ewald energy TEWEN = 352710.99490545 -Hartree energ DENC = -402701.29191562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56172461 PAW double counting = 61696.74046258 -60075.46521820 entropy T*S EENTRO = 0.00036557 eigenvalues EBANDS = -2452.27774148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17208719 eV energy without entropy = -417.17245275 energy(sigma->0) = -417.17220904 -------------------------------------------------------------------------------------------------------- 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 -73.7054 2 -73.6916 3 -73.7028 4 -73.6969 5 -73.7094 6 -73.7046 7 -73.7062 8 -73.7057 9 -73.7003 10 -73.6952 11 -73.7000 12 -73.6883 13 -73.6976 14 -73.6812 15 -73.7083 16 -73.7039 17 -74.2131 18 -74.2298 19 -74.2201 20 -74.2148 21 -74.2046 22 -74.2210 23 -74.2211 24 -74.2372 25 -74.2244 26 -74.2161 27 -74.2119 28 -74.2118 29 -74.2203 30 -74.2171 31 -74.2110 32 -74.2349 33 -74.2770 34 -74.2091 35 -74.2453 36 -74.2215 37 -74.1974 38 -74.2035 39 -74.2122 40 -74.2028 41 -74.2295 42 -74.2163 43 -74.2245 44 -74.2242 45 -74.2100 46 -74.2194 47 -74.2301 48 -74.2061 49 -73.9081 50 -73.6555 51 -73.7262 52 -73.6779 53 -73.7347 54 -73.6987 55 -73.7250 56 -73.7137 57 -73.6908 58 -73.7118 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-0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71190 E6 (eV) : -19.9389 E8 (eV) : -17.7730 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388395.47516387665.85951************ -406.51948 -67.37989 50.97825 Hartree398678.66739398078.74889************ -252.80541 -39.53886 86.27413 E(xc) -2990.67963 -2991.08286 -3010.45351 -0.56790 -0.09617 -0.15691 Local ************************805210.23181 637.49926 108.15032 -134.15766 n-local 306.50993 307.64739 244.61716 -0.77861 -0.74036 -0.93724 augment 3336.12609 3335.80505 3451.56836 0.88577 -0.19700 -0.57765 Kinetic 9847.82914 9851.17644 10186.56340 22.34410 -2.19370 -2.33480 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.68623 -39.62983 -26.66857 0.02380 0.01408 -0.02285 ------------------------------------------------------------------------------------- Total -66.09212 -65.38991 2.72647 0.08153 -1.98158 -0.93473 in kB -34.23949 -33.87570 1.41247 0.04224 -1.02657 -0.48424 external pressure = -22.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of 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-0.004748 -0.033578 8.23589 1.56282 0.02440 -0.002037 -0.006073 -0.015208 6.85131 3.96469 0.01602 -0.003089 -0.003404 -0.016458 5.46304 1.56525 0.02789 0.009734 0.000024 0.005932 4.07754 3.96441 0.02364 0.002172 0.000129 -0.011815 12.39302 7.16408 2.31577 0.007581 0.001048 0.003182 11.01060 4.76307 2.31488 0.017934 -0.003949 -0.029408 9.62584 7.16642 2.31351 -0.000409 0.007046 -0.027838 13.78071 4.76311 2.31374 0.011545 0.006240 -0.008826 11.01014 9.56368 2.31842 0.003386 0.000340 0.005971 4.09084 2.36856 2.33675 0.001745 0.011182 -0.005546 8.24232 9.57015 2.31014 0.001693 0.020191 -0.013040 12.40554 2.36531 2.32392 0.011264 0.008178 -0.003029 8.24017 4.76030 2.30680 0.001029 0.013458 -0.043383 6.85099 7.16575 2.30138 -0.002233 0.009961 -0.035618 5.46780 4.76147 2.30522 -0.006273 0.006452 -0.003986 15.16338 7.16340 2.30621 0.003335 0.000829 -0.011644 9.62437 2.36174 2.31620 0.008114 -0.004289 -0.025412 13.77758 9.56567 2.32149 0.005346 -0.003549 -0.009389 6.85144 2.36431 2.32165 -0.004792 0.003468 -0.006642 16.55303 9.56783 2.31977 0.005186 0.000897 -0.011914 5.47503 3.16657 4.59327 0.011201 0.024807 0.025750 4.07615 5.56177 4.55126 0.010838 0.007409 0.016518 2.70125 3.16147 4.59078 0.031266 0.018002 0.020120 12.39149 5.55688 4.57130 0.017425 0.003091 -0.004390 6.84813 0.76059 4.58588 0.009390 0.005941 -0.008566 11.00940 7.96260 4.57864 0.003030 0.013985 -0.002887 4.08136 0.76339 4.58365 0.010671 0.023828 0.004203 13.78195 7.96997 4.56934 0.005041 -0.000874 0.000588 9.63288 5.55850 4.56169 0.005800 0.027219 -0.050525 8.24897 3.15199 4.56111 -0.008829 0.029264 -0.042016 6.86083 5.57057 4.53587 0.010589 0.001542 -0.001152 11.02291 3.14794 4.56804 0.011923 0.009002 -0.029774 8.23653 7.98540 4.55090 0.004243 0.010060 -0.024315 1.31410 0.76721 4.58419 0.003261 0.014622 -0.012144 5.46598 7.97958 4.55601 0.008106 -0.007441 -0.015418 9.62735 0.76251 4.58265 -0.002689 0.007357 -0.013682 6.84339 3.96074 6.80997 0.031497 -0.011355 0.050957 5.45706 1.54366 6.89308 0.022130 0.042604 -0.009806 4.05002 3.97465 6.87734 0.054743 0.030807 0.055014 8.24003 1.54900 6.87748 0.010904 0.033293 -0.024114 5.47015 6.39575 6.79417 0.021821 -0.005447 0.023251 15.16473 8.76574 6.88601 0.004242 0.018936 -0.029278 13.76473 6.37616 6.84519 0.035816 0.002892 0.018445 12.39303 8.76111 6.88695 0.019027 0.024300 -0.011838 2.69165 1.55692 6.89448 0.010685 0.018446 -0.006371 12.39211 3.95955 6.88607 0.013144 0.015268 -0.033481 11.01282 1.55493 6.89052 -0.006206 0.021457 -0.021160 9.66140 3.95531 6.83169 0.003164 0.032405 -0.064561 9.62953 8.77263 6.88493 -0.007072 -0.000597 -0.034687 8.27337 6.40961 6.80425 -0.019895 -0.011613 -0.020748 6.85603 8.77431 6.88125 0.013557 -0.004840 -0.049813 11.01668 6.36426 6.88541 -0.008790 0.020370 -0.050680 8.20568 3.82674 9.25554 0.184271 -0.168464 -0.124765 8.02396 5.31107 8.89696 0.197117 0.596636 -0.200489 5.54999 4.75320 9.41681 0.427192 -0.070405 0.006377 4.63681 5.99095 9.36244 -0.100312 -0.084892 -0.047862 7.51795 4.48979 9.05042 -0.799998 -0.607416 0.179429 4.61411 5.01172 9.38834 -0.448840 0.006788 0.151966 8.77547 3.87344 11.23628 -0.319684 0.150515 0.444203 6.61469 5.11927 11.73800 0.590398 -0.349513 0.065607 7.41875 3.90496 11.77800 -0.126744 0.079506 0.339985 ----------------------------------------------------------------------------------- total drift: 0.000379 -0.000233 -0.003107 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8839873994 eV energy without entropy= -454.8843529665 energy(sigma->0) = -454.88410926 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.202 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 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.376 0.214 7.201 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.837 23 0.366 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.275 7.197 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.274 7.199 7.838 28 0.365 0.273 7.198 7.837 29 0.366 0.274 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.274 7.195 7.835 33 0.367 0.277 7.187 7.832 34 0.366 0.273 7.200 7.840 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.364 0.272 7.200 7.836 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.274 7.198 7.840 42 0.367 0.275 7.199 7.841 43 0.368 0.276 7.200 7.843 44 0.367 0.275 7.199 7.841 45 0.367 0.274 7.202 7.842 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.197 7.839 48 0.365 0.273 7.200 7.838 49 0.360 0.228 7.200 7.789 50 0.374 0.212 7.210 7.795 51 0.361 0.212 7.206 7.779 52 0.375 0.213 7.209 7.797 53 0.376 0.219 7.218 7.812 54 0.375 0.215 7.203 7.794 55 0.377 0.217 7.207 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.216 7.203 7.795 59 0.376 0.215 7.202 7.793 60 0.378 0.217 7.218 7.813 61 0.377 0.218 7.199 7.795 62 0.383 0.222 7.221 7.826 63 0.376 0.216 7.202 7.794 64 0.376 0.216 7.203 7.795 65 1.166 0.647 0.362 2.174 66 1.169 0.662 0.361 2.192 67 1.183 0.666 0.359 2.209 68 1.174 0.628 0.349 2.151 69 0.148 0.643 0.000 0.790 70 0.148 0.638 0.000 0.786 71 0.155 0.622 0.000 0.778 72 0.156 0.620 0.000 0.776 73 0.523 0.694 0.108 1.324 -------------------------------------------------- tot 29.52 21.47 462.41 513.40 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): 5963.323 User time (sec): 4841.954 System time (sec): 1121.369 Elapsed time (sec): 5965.409 Maximum memory used (kb): 212332. Average memory used (kb): N/A Minor page faults: 164036 Major page faults: 8 Voluntary context switches: 3270