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 17:52:31 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 2 2.77 10 2.77 7 2.77 5 2.77 11 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.79 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 20 2.80 28 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.78 10 2.78 27 2.79 26 2.79 28 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 36 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 2.77 29 2.77 17 2.77 19 2.77 44 2.78 5 2.79 7 2.79 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 2.78 25 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.75 18 2.77 24 2.77 36 2.77 17 2.77 28 2.77 27 2.77 22 2.78 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 17 2.77 19 2.77 37 2.77 39 2.77 23 2.77 31 2.77 38 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.75 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 39 2.77 24 2.77 20 2.78 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.79 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.75 23 2.77 20 2.77 18 2.77 29 2.77 22 2.77 46 2.77 32 2.77 6 2.79 8 2.80 5 2.81 25 0.495 0.495 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 29 2.77 31 2.77 27 2.78 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 27 2.77 47 2.78 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.244 0.496 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.77 33 2.77 26 2.77 25 2.78 14 2.78 16 2.79 12 2.79 28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 17 2.77 30 2.77 26 2.77 20 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.74 44 2.76 30 2.77 32 2.77 31 2.77 25 2.77 24 2.77 18 2.77 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 28 2.77 32 2.77 48 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.245 0.080- 33 2.75 42 2.76 30 2.77 21 2.77 22 2.77 29 2.77 25 2.77 27 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77 23 2.78 9 2.80 6 2.80 4 2.80 33 0.328 0.328 0.157- 22 2.75 49 2.75 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78 51 2.78 43 2.79 42 2.79 50 2.83 34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 47 2.78 53 2.78 43 2.78 51 2.80 55 2.81 35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78 33 2.78 20 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 34 2.77 55 2.77 20 2.77 35 2.77 38 2.77 44 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.078 0.158- 40 2.76 33 2.77 30 2.77 38 2.77 21 2.77 39 2.77 42 2.77 31 2.78 48 2.78 52 2.79 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 17 2.77 19 2.77 21 2.77 45 2.77 36 2.77 39 2.77 61 2.80 56 2.80 64 2.81 39 0.328 0.079 0.158- 45 2.75 33 2.76 37 2.77 35 2.77 21 2.77 46 2.77 22 2.77 38 2.77 23 2.77 61 2.80 50 2.80 57 2.81 40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 62 2.75 18 2.75 36 2.76 19 2.76 25 2.76 38 2.77 43 2.78 42 2.78 60 2.78 44 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.74 31 2.76 49 2.76 48 2.76 25 2.77 44 2.77 37 2.77 41 2.78 60 2.78 33 2.79 43 2.79 52 2.81 43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.77 41 2.78 49 2.78 34 2.78 53 2.78 33 2.79 62 2.79 42 2.79 45 2.79 44 0.830 0.327 0.158- 35 2.75 24 2.75 46 2.76 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 58 2.80 59 2.82 45 0.327 0.831 0.157- 62 2.74 23 2.75 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.80 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 45 2.77 40 2.77 43 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.79 59 2.80 54 2.80 49 0.412 0.410 0.234- 33 2.75 42 2.76 50 2.77 52 2.77 43 2.78 53 2.79 51 2.79 60 2.80 62 2.83 50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.83 51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.80 53 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79 42 2.81 53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79 34 2.81 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 64 2.77 52 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 64 2.77 59 2.77 57 2.77 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.664 0.411 0.235- 58 2.75 66 2.76 59 2.76 44 2.76 64 2.77 42 2.78 41 2.78 52 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.411 0.666 0.234- 66 2.14 61 2.74 45 2.74 41 2.75 64 2.75 63 2.76 43 2.79 53 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.81 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.535 0.424 0.330- 69 1.01 71 1.57 66 1.65 73 1.97 66 0.466 0.570 0.300- 69 1.01 65 1.65 62 2.14 60 2.76 67 0.248 0.503 0.329- 70 0.97 68 1.56 68 0.107 0.642 0.328- 70 0.98 67 1.56 69 0.445 0.506 0.319- 65 1.01 66 1.01 70 0.153 0.544 0.318- 67 0.97 68 0.98 71 0.589 0.339 0.376- 65 1.57 72 0.348 0.456 0.402- 73 0.471 0.468 0.394- 65 1.97 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660646120 0.662975350 0.000802380 0.411030130 0.912881190 0.000658390 0.410946140 0.663069380 0.000861510 0.160715800 0.912927170 0.001001360 0.910619530 0.412984070 0.000894250 0.911043510 0.162698240 0.001254570 0.660883640 0.412916380 0.000960530 0.160937230 0.163024330 0.000901180 0.910728320 0.912980300 0.001139840 0.910455540 0.663115530 0.000671080 0.660678400 0.912942810 0.000825830 0.160845220 0.663004360 0.000681670 0.660857890 0.162758350 0.001060240 0.411158890 0.412693350 0.000871710 0.410945450 0.162714760 0.000931850 0.160872580 0.412731110 0.000675130 0.744229270 0.745909810 0.079833050 0.744606660 0.495580490 0.079870720 0.494625460 0.745981610 0.079785590 0.994188070 0.495767000 0.079507860 0.494631670 0.995707740 0.080011730 0.244768740 0.245742930 0.079893800 0.244537160 0.996202870 0.079648740 0.994691450 0.245619300 0.080049380 0.494807790 0.495464910 0.079671490 0.244287990 0.745847850 0.079639220 0.244389230 0.495530390 0.079259080 0.994263420 0.745793060 0.079725590 0.744715450 0.245409180 0.080049650 0.744260400 0.995805600 0.080143860 0.494761380 0.245499540 0.079972410 0.994533100 0.995482550 0.080406060 0.328067560 0.327788130 0.157024690 0.077381540 0.578449900 0.156481460 0.077426740 0.328125700 0.157410990 0.827612770 0.578284860 0.157410080 0.577871940 0.078466680 0.157946790 0.578000220 0.828671310 0.157798420 0.327838890 0.078881480 0.157802650 0.827489020 0.829480190 0.157567030 0.578754860 0.578665910 0.157051230 0.579645870 0.327573130 0.157096230 0.328033500 0.579023360 0.156265930 0.829561340 0.327250950 0.157573490 0.326772610 0.831261790 0.156854800 0.077997160 0.078707830 0.157985750 0.077778280 0.829129590 0.157729070 0.828524590 0.078257240 0.158113280 0.411607660 0.410387570 0.234020850 0.411662500 0.160559760 0.237223960 0.159770750 0.410363270 0.235036490 0.662075920 0.160657510 0.236734320 0.160940690 0.662430400 0.234599770 0.911053440 0.911575690 0.237376130 0.909148180 0.662510940 0.235455600 0.661037620 0.911716880 0.237209380 0.161139260 0.160972650 0.237126890 0.911155840 0.411459970 0.237036070 0.911637270 0.161088460 0.237454920 0.663731900 0.411096720 0.235243500 0.411244650 0.912837900 0.237038190 0.411436810 0.666079790 0.233863160 0.161168110 0.912654580 0.237182170 0.661495510 0.662044000 0.237148550 0.534592390 0.423744790 0.329922180 0.465588440 0.569820240 0.300118350 0.248221270 0.502553280 0.328782340 0.106508680 0.642410630 0.327650750 0.444528390 0.506222280 0.319402640 0.153053230 0.544295710 0.318156020 0.589471130 0.339214880 0.376059920 0.348457070 0.455824150 0.402098140 0.471018960 0.468017860 0.394069440 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66064612 0.66297535 0.00080238 0.41103013 0.91288119 0.00065839 0.41094614 0.66306938 0.00086151 0.16071580 0.91292717 0.00100136 0.91061953 0.41298407 0.00089425 0.91104351 0.16269824 0.00125457 0.66088364 0.41291638 0.00096053 0.16093723 0.16302433 0.00090118 0.91072832 0.91298030 0.00113984 0.91045554 0.66311553 0.00067108 0.66067840 0.91294281 0.00082583 0.16084522 0.66300436 0.00068167 0.66085789 0.16275835 0.00106024 0.41115889 0.41269335 0.00087171 0.41094545 0.16271476 0.00093185 0.16087258 0.41273111 0.00067513 0.74422927 0.74590981 0.07983305 0.74460666 0.49558049 0.07987072 0.49462546 0.74598161 0.07978559 0.99418807 0.49576700 0.07950786 0.49463167 0.99570774 0.08001173 0.24476874 0.24574293 0.07989380 0.24453716 0.99620287 0.07964874 0.99469145 0.24561930 0.08004938 0.49480779 0.49546491 0.07967149 0.24428799 0.74584785 0.07963922 0.24438923 0.49553039 0.07925908 0.99426342 0.74579306 0.07972559 0.74471545 0.24540918 0.08004965 0.74426040 0.99580560 0.08014386 0.49476138 0.24549954 0.07997241 0.99453310 0.99548255 0.08040606 0.32806756 0.32778813 0.15702469 0.07738154 0.57844990 0.15648146 0.07742674 0.32812570 0.15741099 0.82761277 0.57828486 0.15741008 0.57787194 0.07846668 0.15794679 0.57800022 0.82867131 0.15779842 0.32783889 0.07888148 0.15780265 0.82748902 0.82948019 0.15756703 0.57875486 0.57866591 0.15705123 0.57964587 0.32757313 0.15709623 0.32803350 0.57902336 0.15626593 0.82956134 0.32725095 0.15757349 0.32677261 0.83126179 0.15685480 0.07799716 0.07870783 0.15798575 0.07777828 0.82912959 0.15772907 0.82852459 0.07825724 0.15811328 0.41160766 0.41038757 0.23402085 0.41166250 0.16055976 0.23722396 0.15977075 0.41036327 0.23503649 0.66207592 0.16065751 0.23673432 0.16094069 0.66243040 0.23459977 0.91105344 0.91157569 0.23737613 0.90914818 0.66251094 0.23545560 0.66103762 0.91171688 0.23720938 0.16113926 0.16097265 0.23712689 0.91115584 0.41145997 0.23703607 0.91163727 0.16108846 0.23745492 0.66373190 0.41109672 0.23524350 0.41124465 0.91283790 0.23703819 0.41143681 0.66607979 0.23386316 0.16116811 0.91265458 0.23718217 0.66149551 0.66204400 0.23714855 0.53459239 0.42374479 0.32992218 0.46558844 0.56982024 0.30011835 0.24822127 0.50255328 0.32878234 0.10650868 0.64241063 0.32765075 0.44452839 0.50622228 0.31940264 0.15305323 0.54429571 0.31815602 0.58947113 0.33921488 0.37605992 0.34845707 0.45582415 0.40209814 0.47101896 0.46801786 0.39406944 position of ions in cartesian coordinates (Angst): 10.99968707 6.36558198 0.02331107 9.61756011 8.76506201 0.01912782 8.23180984 6.36648481 0.02502894 6.84260528 8.76550349 0.02909192 12.38530307 3.96528160 0.02598012 11.00255690 1.56215308 0.03644828 9.61613122 3.96463167 0.02790571 2.68801193 1.56528405 0.02618145 15.15821293 8.76601362 0.03311510 13.77007598 6.36692793 0.01949649 12.38572688 8.76565366 0.02399235 5.45860574 6.36586052 0.01980416 8.22910739 1.56273023 0.03080253 6.84622176 3.96249024 0.02532528 5.45811175 1.56231170 0.02707249 4.07153202 3.96285279 0.01961415 12.38610799 7.16188022 2.31934265 11.00260419 4.75833413 2.32043705 9.61917375 7.16256961 2.31796382 13.77072201 4.76012492 2.30989509 11.00358673 9.56032415 2.32453373 4.07598978 2.35950970 2.32110758 8.23355886 9.56507816 2.31398800 12.38962185 2.35832266 2.32562755 8.23246862 4.75722439 2.31464894 6.84296599 7.16128531 2.31371142 5.45646630 4.75785310 2.30266743 15.15756418 7.16075924 2.31622067 9.61699838 2.35630518 2.32563540 13.77173775 9.56126376 2.32837243 6.84628373 2.35717278 2.32339139 16.54469511 9.55816198 2.33598997 5.45432879 3.14726967 4.56194596 4.06452898 5.55400779 4.54616382 2.67737062 3.15051087 4.57316891 12.38135203 5.55242316 4.57314247 6.84178394 0.75340069 4.58873519 11.00192746 7.95651778 4.58442468 4.07199217 0.75738340 4.58454757 13.77246859 7.96428427 4.57770224 9.62440183 5.55608182 4.56271701 8.24236029 3.14520534 4.56402437 6.84666092 5.55951389 4.53990215 11.01136190 3.14211192 4.57788992 8.23095249 7.98139037 4.55701025 1.30105950 0.75571610 4.58986707 5.45855774 7.96091797 4.58240990 9.61958356 0.75138974 4.59357212 6.83841525 3.94035121 6.79887011 5.45411548 1.54162039 6.89192818 4.04619014 3.94011789 6.82837690 8.23096567 1.54255894 6.87770296 5.45648249 6.36034962 6.81568913 15.15403112 8.75252721 6.89634908 13.75222990 6.36112293 6.84055306 12.38291363 8.75388285 6.89150460 2.67887843 1.54558476 6.88910806 12.38280031 3.95064790 6.88646952 11.00021612 1.54669672 6.89863812 9.63762240 3.94716014 6.83439104 9.61969850 8.76464636 6.88653111 8.25393790 6.39538938 6.79428883 6.84610891 8.76288621 6.89071408 11.00394128 6.35663959 6.88973734 8.27597962 4.06860104 9.58503504 8.32070163 5.47114980 8.71916190 5.53788277 4.82528363 9.55191994 4.74202171 6.16812907 9.51904452 7.73465892 4.86051167 9.27941703 4.71416136 5.22607509 9.24319972 8.41582740 3.25698403 10.92544766 6.39014641 4.37661219 11.68192076 7.81657293 4.49369054 11.44866766 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4612 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4229102E+04 (-0.2538965E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14407.453805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005084 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737696 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404364.85815503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22502206 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00505104 eigenvalues EBANDS = 2468.86592260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.10233432 eV energy without entropy = 4229.09728328 energy(sigma->0) = 4229.10065064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4333395E+04 (-0.3933081E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14407.453805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005084 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737696 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404364.85815503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22502206 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00001181 eigenvalues EBANDS = -1864.52441637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.29304388 eV energy without entropy = -104.29305569 energy(sigma->0) = -104.29304782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.3221976E+03 (-0.3015579E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14407.453805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005084 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737696 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404364.85815503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22502206 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01115186 eigenvalues EBANDS = -2186.73311270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.49060016 eV energy without entropy = -426.50175202 energy(sigma->0) = -426.49431745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8543947E+01 (-0.8441218E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14407.453805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005084 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737696 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404364.85815503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22502206 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01117445 eigenvalues EBANDS = -2195.27708220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03454707 eV energy without entropy = -435.04572152 energy(sigma->0) = -435.03827188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.3001013E+00 (-0.2993675E+00) number of electron 674.0000010 magnetization 69.8703728 augmentation part 188.3134095 magnetization 53.6453569 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14407.453805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99829E+01 rms(broyden)= 0.99825E+01 rms(prec ) = 0.10059E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737696 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404364.85815503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22502206 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01129518 eigenvalues EBANDS = -2195.57730425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.33464839 eV energy without entropy = -435.34594357 energy(sigma->0) = -435.33841345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4681688E+02 (-0.1116885E+02) number of electron 674.0000011 magnetization 67.2250136 augmentation part 199.3848146 magnetization 50.3338101 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.872224 electrons x Angstroem Tr[quadrupol] -14394.034028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022257 eV added-field ion interaction 7.392062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73595E+01 rms(broyden)= 0.73589E+01 rms(prec ) = 0.79225E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8935 0.8935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.02209756 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403522.15082802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.95582561 PAW double counting = 52093.77705531 -50385.89083178 entropy T*S EENTRO = 0.00669727 eigenvalues EBANDS = -2913.59298049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.51777155 eV energy without entropy = -388.52446881 energy(sigma->0) = -388.52000397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11388 total energy-change (2. order) :-0.4317297E+03 (-0.4624436E+02) number of electron 674.0000009 magnetization 65.7261047 augmentation part 181.1966221 magnetization 46.8697223 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.522543 electrons x Angstroem Tr[quadrupol] -14399.543724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.244636 eV added-field ion interaction -327.730821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15517E+02 rms(broyden)= 0.15517E+02 rms(prec ) = 0.20791E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5891 1.0444 0.1337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1024.67683488 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404290.51600580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.31296482 PAW double counting = 55922.63171994 -54246.95415611 entropy T*S EENTRO = 0.00473454 eigenvalues EBANDS = -2200.75873603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -820.24745077 eV energy without entropy = -820.25218531 energy(sigma->0) = -820.24902895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9990 total energy-change (2. order) : 0.3225973E+03 (-0.1108195E+02) number of electron 674.0000010 magnetization 62.8451867 augmentation part 195.4727108 magnetization 51.0219247 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.957777 electrons x Angstroem Tr[quadrupol] -14408.386193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.112133 eV added-field ion interaction 86.687621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92105E+01 rms(broyden)= 0.92102E+01 rms(prec ) = 0.10289E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6166 1.3730 0.3145 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.22778037 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404074.22327267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17060080 PAW double counting = 57907.56335007 -56256.25849499 entropy T*S EENTRO = -0.00643819 eigenvalues EBANDS = -2485.47887219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.65015382 eV energy without entropy = -497.64371563 energy(sigma->0) = -497.64800775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) : 0.6138441E+02 (-0.6639476E+01) number of electron 674.0000010 magnetization 60.2362189 augmentation part 199.3044414 magnetization 50.2828721 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.793516 electrons x Angstroem Tr[quadrupol] -14386.617660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018421 eV added-field ion interaction -28.033099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65420E+01 rms(broyden)= 0.65417E+01 rms(prec ) = 0.89760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.6772 0.6713 0.3633 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.60077269 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403451.01060196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81965360 PAW double counting = 60724.96298190 -59103.97004528 entropy T*S EENTRO = -0.01773040 eigenvalues EBANDS = -2907.00597021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.26574667 eV energy without entropy = -436.24801627 energy(sigma->0) = -436.25983653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) : 0.5845037E+02 (-0.3857485E+01) number of electron 674.0000010 magnetization 58.0236813 augmentation part 199.6021143 magnetization 42.0085045 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.371323 electrons x Angstroem Tr[quadrupol] -14421.054540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.164509 eV added-field ion interaction -62.547865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30769E+01 rms(broyden)= 0.30766E+01 rms(prec ) = 0.44481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 1.6956 0.7037 0.7037 0.3315 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.93991835 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404225.07307816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.19821303 PAW double counting = 61061.08465573 -59433.28426079 entropy T*S EENTRO = -0.00275641 eigenvalues EBANDS = -2051.03326095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.81537620 eV energy without entropy = -377.81261979 energy(sigma->0) = -377.81445740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10481 total energy-change (2. order) :-0.1009733E+02 (-0.1944694E+01) number of electron 674.0000011 magnetization 56.3608753 augmentation part 200.5552456 magnetization 41.0793586 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.583962 electrons x Angstroem Tr[quadrupol] -14426.082884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009976 eV added-field ion interaction -25.857016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46507E+01 rms(broyden)= 0.46503E+01 rms(prec ) = 0.61917E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7182 2.1536 0.7382 0.5020 0.5020 0.1213 0.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.78530005 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404263.92265316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81408735 PAW double counting = 61543.55554608 -59918.09150564 entropy T*S EENTRO = -0.00304731 eigenvalues EBANDS = -2054.40563073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.91271038 eV energy without entropy = -387.90966307 energy(sigma->0) = -387.91169461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9927 total energy-change (2. order) : 0.1727246E+02 (-0.5207052E+00) number of electron 674.0000011 magnetization 55.2770342 augmentation part 200.7373966 magnetization 40.0529254 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.463560 electrons x Angstroem Tr[quadrupol] -14420.722392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006287 eV added-field ion interaction -20.525800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22694E+01 rms(broyden)= 0.22693E+01 rms(prec ) = 0.27289E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6728 2.0643 0.5264 0.5264 0.5946 0.5946 0.1213 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.12020587 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404171.56267917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67135665 PAW double counting = 62344.49939616 -60728.21048936 entropy T*S EENTRO = -0.00890418 eigenvalues EBANDS = -2125.50432798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.64024900 eV energy without entropy = -370.63134483 energy(sigma->0) = -370.63728095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10132 total energy-change (2. order) : 0.4629357E+00 (-0.1598284E+00) number of electron 674.0000011 magnetization 54.2183007 augmentation part 200.9677847 magnetization 37.9761345 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.082282 electrons x Angstroem Tr[quadrupol] -14415.094132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction -2.415847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14816E+01 rms(broyden)= 0.14815E+01 rms(prec ) = 0.17246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6387 2.0640 0.6045 0.6045 0.5459 0.5459 0.1213 0.3567 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23624733 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -404045.83757525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95169593 PAW double counting = 62248.45948747 -60631.27318492 entropy T*S EENTRO = -0.01024243 eigenvalues EBANDS = -2269.05893441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.17731328 eV energy without entropy = -370.16707086 energy(sigma->0) = -370.17389914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) :-0.4249263E+01 (-0.1429326E+00) number of electron 674.0000011 magnetization 51.7540099 augmentation part 200.9926039 magnetization 35.9526157 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.090279 electrons x Angstroem Tr[quadrupol] -14411.052686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 2.919977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12953E+01 rms(broyden)= 0.12953E+01 rms(prec ) = 0.13862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 2.1390 0.8846 0.8846 0.5823 0.4838 0.4838 0.1213 0.2951 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.57203098 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403960.19669600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.47493489 PAW double counting = 62233.60605229 -60615.89811858 entropy T*S EENTRO = -0.01113692 eigenvalues EBANDS = -2361.32883613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42657648 eV energy without entropy = -374.41543956 energy(sigma->0) = -374.42286417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10783 total energy-change (2. order) :-0.8249419E+01 (-0.2109123E+00) number of electron 674.0000011 magnetization 49.3655841 augmentation part 201.0717248 magnetization 33.7519750 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.336114 electrons x Angstroem Tr[quadrupol] -14405.029651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003305 eV added-field ion interaction 19.896872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14216E+01 rms(broyden)= 0.14215E+01 rms(prec ) = 0.17083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 2.2453 1.0250 1.0250 0.7090 0.5559 0.5559 0.4330 0.1213 0.2693 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.54585903 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403844.85953676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.96256075 PAW double counting = 62385.68311995 -60768.58667152 entropy T*S EENTRO = -0.00797786 eigenvalues EBANDS = -2495.76854185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67599526 eV energy without entropy = -382.66801741 energy(sigma->0) = -382.67333598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10679 total energy-change (2. order) :-0.4177239E+01 (-0.1557119E+00) number of electron 674.0000011 magnetization 47.5232598 augmentation part 200.6846351 magnetization 32.4809015 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.467514 electrons x Angstroem Tr[quadrupol] -14403.940123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006394 eV added-field ion interaction 19.305963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14648E+01 rms(broyden)= 0.14648E+01 rms(prec ) = 0.18376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7051 2.2117 0.9809 0.9809 0.9549 0.6128 0.6128 0.1213 0.3971 0.3971 0.2853 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.95186106 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403853.94063715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.99644826 PAW double counting = 62438.25602377 -60819.80807336 entropy T*S EENTRO = -0.00981596 eigenvalues EBANDS = -2489.65423379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.85323418 eV energy without entropy = -386.84341822 energy(sigma->0) = -386.84996220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) :-0.2289153E+01 (-0.1015117E+00) number of electron 674.0000011 magnetization 45.2402653 augmentation part 200.4172357 magnetization 30.0694737 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.407907 electrons x Angstroem Tr[quadrupol] -14404.799687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004868 eV added-field ion interaction 24.146793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11921E+01 rms(broyden)= 0.11921E+01 rms(prec ) = 0.15119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7235 2.0975 1.7426 0.7141 0.7141 0.8480 0.7138 0.5080 0.5080 0.1213 0.2835 0.2359 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.79421818 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403881.98533414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.48699484 PAW double counting = 62369.76315893 -60749.50678193 entropy T*S EENTRO = -0.00729175 eigenvalues EBANDS = -2469.04254469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14238756 eV energy without entropy = -389.13509581 energy(sigma->0) = -389.13995698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11154 total energy-change (2. order) :-0.3381503E+01 (-0.1186684E+00) number of electron 674.0000011 magnetization 42.7850629 augmentation part 200.2885104 magnetization 28.6351125 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.446204 electrons x Angstroem Tr[quadrupol] -14405.056588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005825 eV added-field ion interaction 29.076436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83695E+00 rms(broyden)= 0.83693E+00 rms(prec ) = 0.99379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7369 2.3880 1.7929 1.0453 0.7505 0.7505 0.7193 0.4962 0.4962 0.1213 0.3134 0.2565 0.2565 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.72290421 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403885.70539222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.88534713 PAW double counting = 62270.97115427 -60649.46436673 entropy T*S EENTRO = -0.00939940 eigenvalues EBANDS = -2472.27933033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.52389008 eV energy without entropy = -392.51449067 energy(sigma->0) = -392.52075694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10914 total energy-change (2. order) :-0.3140418E+01 (-0.7815700E-01) number of electron 674.0000011 magnetization 41.0968189 augmentation part 200.3896275 magnetization 27.9533586 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.627302 electrons x Angstroem Tr[quadrupol] -14403.855664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011512 eV added-field ion interaction 40.877537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73366E+00 rms(broyden)= 0.73365E+00 rms(prec ) = 0.84052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7284 2.3922 1.9355 0.8029 0.8029 0.9189 0.8321 0.5079 0.5079 0.1213 0.3331 0.3331 0.2841 0.2311 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.51831704 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403848.67295905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.35993134 PAW double counting = 62258.06429444 -60637.06462794 entropy T*S EENTRO = -0.01177221 eigenvalues EBANDS = -2521.21268459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.66430798 eV energy without entropy = -395.65253577 energy(sigma->0) = -395.66038391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) :-0.2420861E+01 (-0.3712162E-01) number of electron 674.0000011 magnetization 39.1242006 augmentation part 200.4832610 magnetization 26.6773899 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.711332 electrons x Angstroem Tr[quadrupol] -14402.970494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014803 eV added-field ion interaction 46.353244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71598E+00 rms(broyden)= 0.71598E+00 rms(prec ) = 0.81276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 2.3739 2.0921 0.8881 0.8881 0.8520 0.8520 0.5333 0.5333 0.4315 0.4315 0.1213 0.2921 0.2539 0.2415 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.99073296 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403822.23816490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.40397467 PAW double counting = 62202.30574944 -60581.17240842 entropy T*S EENTRO = -0.01340006 eigenvalues EBANDS = -2553.71684550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.08516882 eV energy without entropy = -398.07176876 energy(sigma->0) = -398.08070214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11259 total energy-change (2. order) :-0.1880019E+01 (-0.4209600E-01) number of electron 674.0000011 magnetization 33.7782438 augmentation part 200.5166283 magnetization 22.1237666 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.778584 electrons x Angstroem Tr[quadrupol] -14402.163826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017735 eV added-field ion interaction 46.089638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70334E+00 rms(broyden)= 0.70334E+00 rms(prec ) = 0.79195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8132 3.0624 2.1982 1.2653 1.2653 0.7553 0.7553 0.6437 0.6437 0.5303 0.5303 0.1213 0.3184 0.2724 0.2428 0.1937 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.72419561 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403804.98247161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.08304806 PAW double counting = 62134.76339232 -60513.20635747 entropy T*S EENTRO = -0.01346916 eigenvalues EBANDS = -2571.68871886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.96518812 eV energy without entropy = -399.95171897 energy(sigma->0) = -399.96069840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13126 total energy-change (2. order) :-0.3951319E+01 (-0.1997025E+00) number of electron 674.0000011 magnetization 28.9317439 augmentation part 200.4413421 magnetization 19.0185665 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.850115 electrons x Angstroem Tr[quadrupol] -14401.573389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021143 eV added-field ion interaction 50.324043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67111E+00 rms(broyden)= 0.67110E+00 rms(prec ) = 0.73348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8793 4.3083 2.1019 1.4324 1.4324 0.7592 0.7592 0.6985 0.6985 0.5228 0.5228 0.1213 0.3791 0.3010 0.2751 0.2419 0.1931 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.95519292 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403787.28904068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.37230944 PAW double counting = 61985.47772822 -60362.76776225 entropy T*S EENTRO = -0.01494136 eigenvalues EBANDS = -2596.00518649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.91650721 eV energy without entropy = -403.90156585 energy(sigma->0) = -403.91152676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12592 total energy-change (2. order) :-0.3168377E+01 (-0.1293841E+00) number of electron 674.0000011 magnetization 24.8903472 augmentation part 200.2816470 magnetization 16.7831375 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.805159 electrons x Angstroem Tr[quadrupol] -14401.394311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018966 eV added-field ion interaction 33.249019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61876E+00 rms(broyden)= 0.61874E+00 rms(prec ) = 0.66670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 5.5104 2.2002 1.5625 1.5625 0.7840 0.7840 0.7216 0.7216 0.5277 0.5277 0.4587 0.1213 0.3129 0.2902 0.2670 0.2397 0.1935 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.88234578 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403796.64825566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.93222229 PAW double counting = 61899.94688027 -60276.62458145 entropy T*S EENTRO = -0.02116093 eigenvalues EBANDS = -2570.90752795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.08488466 eV energy without entropy = -407.06372373 energy(sigma->0) = -407.07783101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12115 total energy-change (2. order) :-0.2538923E+01 (-0.8708405E-01) number of electron 674.0000011 magnetization 22.4325855 augmentation part 200.1461120 magnetization 16.2035112 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.626693 electrons x Angstroem Tr[quadrupol] -14402.932580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011490 eV added-field ion interaction 27.749104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59135E+00 rms(broyden)= 0.59134E+00 rms(prec ) = 0.62935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 6.1504 2.2733 1.6124 1.6124 0.7955 0.7955 0.7219 0.7219 0.5299 0.5299 0.4095 0.1213 0.3238 0.3238 0.2660 0.2364 0.2364 0.1921 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.38990660 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403821.23379618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87415476 PAW double counting = 61801.38540727 -60177.45340299 entropy T*S EENTRO = -0.02726782 eigenvalues EBANDS = -2541.91400197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62380736 eV energy without entropy = -409.59653954 energy(sigma->0) = -409.61471809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.1087631E+01 (-0.2476092E-01) number of electron 674.0000011 magnetization 22.0386453 augmentation part 200.0987620 magnetization 16.9366489 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.499545 electrons x Angstroem Tr[quadrupol] -14403.902603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007301 eV added-field ion interaction 19.138230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56823E+00 rms(broyden)= 0.56822E+00 rms(prec ) = 0.59637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9153 6.2544 2.2832 1.6254 1.6254 0.7966 0.7966 0.7196 0.7196 0.5298 0.5298 0.3957 0.1213 0.3017 0.3017 0.2596 0.2356 0.1937 0.1937 0.2111 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.78322148 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403838.50991196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94401219 PAW double counting = 61739.37441323 -60115.14289177 entropy T*S EENTRO = -0.02695329 eigenvalues EBANDS = -2516.48852152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71143866 eV energy without entropy = -410.68448538 energy(sigma->0) = -410.70245423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10785 total energy-change (2. order) :-0.2882539E+00 (-0.2117884E-02) number of electron 674.0000011 magnetization 21.7698380 augmentation part 200.0897435 magnetization 16.8727511 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.472379 electrons x Angstroem Tr[quadrupol] -14404.109383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006528 eV added-field ion interaction 16.688074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56960E+00 rms(broyden)= 0.56960E+00 rms(prec ) = 0.59865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 6.1508 2.2671 1.6123 1.6123 0.7975 0.7975 0.7250 0.7250 0.5301 0.5301 0.3232 0.3548 0.3548 0.3571 0.1213 0.2684 0.2684 0.2431 0.2127 0.1926 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.33383809 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403842.18825504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.66856207 PAW double counting = 61733.31452454 -60109.07008327 entropy T*S EENTRO = -0.02607329 eigenvalues EBANDS = -2510.38739866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99969258 eV energy without entropy = -410.97361929 energy(sigma->0) = -410.99100148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10669 total energy-change (2. order) :-0.6776076E-01 (-0.6193015E-03) number of electron 674.0000011 magnetization 23.7528654 augmentation part 200.0846816 magnetization 18.9890833 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.459570 electrons x Angstroem Tr[quadrupol] -14404.257911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006179 eV added-field ion interaction 16.235527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56936E+00 rms(broyden)= 0.56936E+00 rms(prec ) = 0.59727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9369 5.9477 1.9527 2.2446 1.5609 1.5609 0.8117 0.8117 0.7257 0.7257 0.5345 0.5345 0.5438 0.5438 0.3675 0.1213 0.3051 0.2735 0.2553 0.2391 0.1932 0.1971 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.88164112 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403844.44601556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60611238 PAW double counting = 61728.95251355 -60104.68903596 entropy T*S EENTRO = -0.02590667 eigenvalues EBANDS = -2507.70195519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06745335 eV energy without entropy = -411.04154668 energy(sigma->0) = -411.05881779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12301 total energy-change (2. order) : 0.3439386E+00 (-0.4630280E-02) number of electron 674.0000011 magnetization 28.3884562 augmentation part 200.1153500 magnetization 22.5565850 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.548496 electrons x Angstroem Tr[quadrupol] -14403.218341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008801 eV added-field ion interaction 19.377083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55491E+00 rms(broyden)= 0.55491E+00 rms(prec ) = 0.58147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0078 5.7568 4.1229 2.2957 1.5444 1.5444 0.8264 0.8264 0.6668 0.6668 0.6874 0.6874 0.5287 0.5287 0.4251 0.1213 0.3153 0.3153 0.2712 0.2548 0.2397 0.1931 0.1974 0.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.02057396 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403829.50869415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.97146517 PAW double counting = 61750.91899164 -60126.74850247 entropy T*S EENTRO = -0.02809747 eigenvalues EBANDS = -2525.70444439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72351471 eV energy without entropy = -410.69541725 energy(sigma->0) = -410.71414889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15092 total energy-change (2. order) : 0.5728795E+00 (-0.1909510E-01) number of electron 674.0000011 magnetization 31.0041177 augmentation part 200.1574789 magnetization 22.6529778 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.689557 electrons x Angstroem Tr[quadrupol] -14401.421324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013911 eV added-field ion interaction 24.360468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48721E+00 rms(broyden)= 0.48720E+00 rms(prec ) = 0.49742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 6.0020 5.8373 2.3394 1.5459 1.5459 0.8425 0.8425 0.7230 0.7230 0.7049 0.7049 0.5287 0.5287 0.4857 0.4034 0.1213 0.3423 0.2999 0.2726 0.2537 0.2390 0.1931 0.1972 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.99884974 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403806.59931879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78641998 PAW double counting = 61770.91620885 -60146.58502847 entropy T*S EENTRO = -0.01566024 eigenvalues EBANDS = -2554.00729926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15063519 eV energy without entropy = -410.13497495 energy(sigma->0) = -410.14541511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13634 total energy-change (2. order) :-0.3563970E+00 (-0.5798588E-02) number of electron 674.0000011 magnetization 33.1751007 augmentation part 200.1335955 magnetization 23.8771846 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.723006 electrons x Angstroem Tr[quadrupol] -14400.931782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015293 eV added-field ion interaction 25.542117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52731E+00 rms(broyden)= 0.52731E+00 rms(prec ) = 0.53474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1038 7.2206 5.9629 2.3777 1.5462 1.5462 0.8699 0.8699 0.7634 0.7634 0.7111 0.7111 0.5299 0.5299 0.4593 0.4593 0.1213 0.3527 0.3013 0.2712 0.2566 0.2387 0.1972 0.1931 0.1616 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.17911696 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403803.19332111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68840851 PAW double counting = 61785.37525697 -60160.95752937 entropy T*S EENTRO = -0.01181898 eigenvalues EBANDS = -2558.94233819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50703222 eV energy without entropy = -410.49521324 energy(sigma->0) = -410.50309256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) : 0.1241131E+00 (-0.2379548E-02) number of electron 674.0000011 magnetization 24.4472420 augmentation part 200.1357045 magnetization 14.5677023 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.770773 electrons x Angstroem Tr[quadrupol] -14400.206245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017380 eV added-field ion interaction 27.229621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58083E+00 rms(broyden)= 0.58083E+00 rms(prec ) = 0.58507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 6.8445 2.3056 2.0482 2.0482 1.5475 1.5475 0.8314 0.8314 0.7558 0.7558 0.7055 0.7055 0.5293 0.5293 0.5234 0.4388 0.1213 0.3442 0.3036 0.2713 0.2562 0.2389 0.1931 0.1973 0.2149 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.86453337 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403793.51276029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99358223 PAW double counting = 61798.64811817 -60174.22537643 entropy T*S EENTRO = -0.01216624 eigenvalues EBANDS = -2570.49404297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38291916 eV energy without entropy = -410.37075293 energy(sigma->0) = -410.37886375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15737 total energy-change (2. order) :-0.9181088E+00 (-0.3389006E-01) number of electron 674.0000011 magnetization 15.3702906 augmentation part 200.0710401 magnetization 8.7602489 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.506975 electrons x Angstroem Tr[quadrupol] -14404.090208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007519 eV added-field ion interaction 17.910247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51636E+00 rms(broyden)= 0.51634E+00 rms(prec ) = 0.52925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 8.6180 2.8068 2.8068 2.3018 1.5867 1.5867 0.8187 0.8187 0.8880 0.8880 0.6871 0.6871 0.5301 0.5301 0.5373 0.5373 0.1213 0.3674 0.3079 0.2849 0.2767 0.2513 0.2392 0.1931 0.1972 0.1955 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.55502009 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403848.93304459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.64142613 PAW double counting = 61730.17405474 -60105.66955164 entropy T*S EENTRO = -0.02705395 eigenvalues EBANDS = -2505.39707171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30102794 eV energy without entropy = -411.27397399 energy(sigma->0) = -411.29200995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16540 total energy-change (2. order) :-0.1118615E+01 (-0.4403996E-01) number of electron 674.0000011 magnetization 4.3488523 augmentation part 199.9569059 magnetization 1.9024230 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.141445 electrons x Angstroem Tr[quadrupol] -14408.530050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000585 eV added-field ion interaction 3.308850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56810E+00 rms(broyden)= 0.56807E+00 rms(prec ) = 0.58615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1700 11.0496 3.1482 3.1482 2.3011 1.5767 1.5767 0.9790 0.9790 0.8143 0.8143 0.5300 0.5300 0.6299 0.6299 0.5829 0.5829 0.3907 0.1213 0.3097 0.3097 0.2742 0.2520 0.2520 0.2386 0.1972 0.1931 0.1616 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.96055726 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403914.08143017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44492038 PAW double counting = 61658.46245901 -60034.02297274 entropy T*S EENTRO = -0.00461044 eigenvalues EBANDS = -2425.53375963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41964335 eV energy without entropy = -412.41503291 energy(sigma->0) = -412.41810653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16279 total energy-change (2. order) :-0.1017038E+01 (-0.4230152E-01) number of electron 674.0000011 magnetization 2.0400991 augmentation part 199.9742579 magnetization 1.4091313 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.189371 electrons x Angstroem Tr[quadrupol] -14413.067397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001049 eV added-field ion interaction -4.429971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44125E+00 rms(broyden)= 0.44124E+00 rms(prec ) = 0.46973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1718 12.1221 3.0632 3.0632 2.2281 1.5348 1.5348 1.0480 1.0480 0.8101 0.8101 0.6657 0.6348 0.6348 0.5300 0.5300 0.4547 0.4547 0.1213 0.3067 0.3067 0.2877 0.2877 0.2773 0.2480 0.2402 0.1972 0.1931 0.1616 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.22127201 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403967.14260658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45039328 PAW double counting = 61564.58440284 -59940.33833662 entropy T*S EENTRO = 0.00443655 eigenvalues EBANDS = -2364.57143570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.43668123 eV energy without entropy = -413.44111777 energy(sigma->0) = -413.43816008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13428 total energy-change (2. order) :-0.4212733E+00 (-0.5484598E-02) number of electron 674.0000011 magnetization 2.8208032 augmentation part 200.0244767 magnetization 2.8728585 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.252172 electrons x Angstroem Tr[quadrupol] -14413.876206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001860 eV added-field ion interaction -5.899107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42767E+00 rms(broyden)= 0.42767E+00 rms(prec ) = 0.45687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 12.6755 2.9810 2.9810 2.1253 1.5758 1.5758 1.1598 1.1598 0.8089 0.8089 0.7204 0.6464 0.6464 0.5259 0.5259 0.5112 0.5112 0.4523 0.3891 0.1213 0.3106 0.2999 0.2744 0.2525 0.2394 0.2263 0.1973 0.1931 0.1616 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.75132557 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403970.85866955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98878744 PAW double counting = 61580.65663971 -59956.89165117 entropy T*S EENTRO = 0.00074653 eigenvalues EBANDS = -2358.86032607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85795455 eV energy without entropy = -413.85870108 energy(sigma->0) = -413.85820339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11835 total energy-change (2. order) :-0.1254690E+00 (-0.2517369E-02) number of electron 674.0000011 magnetization 2.7747952 augmentation part 200.0370075 magnetization 2.6930957 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.256994 electrons x Angstroem Tr[quadrupol] -14413.826706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001932 eV added-field ion interaction -6.011906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38522E+00 rms(broyden)= 0.38522E+00 rms(prec ) = 0.41964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 15.8561 2.9373 2.9373 2.0280 2.0280 1.8795 1.2181 1.2181 0.8172 0.8172 0.8339 0.8339 0.7203 0.5294 0.5294 0.5330 0.5330 0.5283 0.3793 0.1213 0.3216 0.3031 0.2734 0.2551 0.2551 0.2392 0.1973 0.1932 0.1906 0.1616 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.63845388 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403967.63254647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82783904 PAW double counting = 61627.40601565 -60004.08371906 entropy T*S EENTRO = 0.00084743 eigenvalues EBANDS = -2361.49550699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98342353 eV energy without entropy = -413.98427096 energy(sigma->0) = -413.98370601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14226 total energy-change (2. order) :-0.1012178E+01 (-0.8669461E-02) number of electron 674.0000011 magnetization 1.5358659 augmentation part 200.0524494 magnetization 1.4482555 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.365949 electrons x Angstroem Tr[quadrupol] -14414.769982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003918 eV added-field ion interaction -20.571168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34150E+00 rms(broyden)= 0.34150E+00 rms(prec ) = 0.40311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 18.5159 2.9237 2.9237 2.1750 2.1750 1.6812 1.1978 1.1978 0.9770 0.9770 0.8180 0.8180 0.6802 0.5303 0.5303 0.5359 0.5359 0.4948 0.4948 0.3682 0.1213 0.3096 0.3017 0.2706 0.2592 0.2400 0.2460 0.1972 0.1931 0.1882 0.1616 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.07720633 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403979.60469507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76411983 PAW double counting = 61693.52902330 -60071.12021523 entropy T*S EENTRO = -0.00031548 eigenvalues EBANDS = -2333.99591784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99560117 eV energy without entropy = -414.99528569 energy(sigma->0) = -414.99549601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12721 total energy-change (2. order) :-0.1558673E+00 (-0.3614838E-02) number of electron 674.0000011 magnetization 1.4222084 augmentation part 200.0757816 magnetization 1.5658853 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.435303 electrons x Angstroem Tr[quadrupol] -14415.245946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005544 eV added-field ion interaction -30.963681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29039E+00 rms(broyden)= 0.29039E+00 rms(prec ) = 0.34858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 20.2197 2.9591 2.9591 2.2326 2.2326 1.4861 1.2426 1.2426 1.1221 1.1221 0.8143 0.8143 0.5292 0.5292 0.6313 0.5885 0.5885 0.5697 0.5697 0.3758 0.1213 0.3282 0.3141 0.2957 0.2746 0.2515 0.2409 0.2409 0.1972 0.1931 0.1882 0.1616 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.68306772 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403985.86880799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47528068 PAW double counting = 61699.46433667 -60077.51385477 entropy T*S EENTRO = 0.00056990 eigenvalues EBANDS = -2316.74725373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15146852 eV energy without entropy = -415.15203842 energy(sigma->0) = -415.15165848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11471 total energy-change (2. order) :-0.2611980E+00 (-0.1982872E-02) number of electron 674.0000011 magnetization 1.1823519 augmentation part 200.0903892 magnetization 1.2527098 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.457695 electrons x Angstroem Tr[quadrupol] -14415.019437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006129 eV added-field ion interaction -35.287637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20871E+00 rms(broyden)= 0.20871E+00 rms(prec ) = 0.23907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4029 21.3733 2.9000 2.9000 2.3277 2.3277 1.5626 1.2976 1.2976 1.1203 1.1203 0.8124 0.8124 0.6875 0.6875 0.5287 0.5287 0.6031 0.5229 0.5229 0.4409 0.3807 0.1213 0.3226 0.3044 0.2833 0.2716 0.2540 0.2397 0.2397 0.1972 0.1931 0.1879 0.1616 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.35852669 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403978.13229192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06236104 PAW double counting = 61703.52356553 -60081.84337940 entropy T*S EENTRO = 0.00052141 eigenvalues EBANDS = -2319.73716284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41266650 eV energy without entropy = -415.41318792 energy(sigma->0) = -415.41284031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10677 total energy-change (2. order) :-0.2624374E+00 (-0.8193501E-03) number of electron 674.0000011 magnetization 1.2287378 augmentation part 200.0847320 magnetization 1.3040889 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.474902 electrons x Angstroem Tr[quadrupol] -14415.016206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006598 eV added-field ion interaction -36.614248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17913E+00 rms(broyden)= 0.17913E+00 rms(prec ) = 0.20295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 21.5658 2.8893 2.8893 2.3169 2.3169 1.6442 1.3360 1.3360 1.1542 1.1542 0.8135 0.8135 0.7322 0.7322 0.5288 0.5288 0.5298 0.5298 0.5494 0.5112 0.3925 0.1213 0.3460 0.3042 0.2878 0.2740 0.2740 0.2501 0.2395 0.2395 0.1972 0.1931 0.1880 0.1616 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.03144617 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403974.69711519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74543479 PAW double counting = 61703.02764538 -60081.37653409 entropy T*S EENTRO = 0.00034843 eigenvalues EBANDS = -2321.76152233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67510386 eV energy without entropy = -415.67545228 energy(sigma->0) = -415.67522000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10396 total energy-change (2. order) :-0.1569214E+00 (-0.3858260E-03) number of electron 674.0000011 magnetization 1.2717016 augmentation part 200.0820216 magnetization 1.3072593 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.464546 electrons x Angstroem Tr[quadrupol] -14414.885490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006313 eV added-field ion interaction -35.815854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16409E+00 rms(broyden)= 0.16409E+00 rms(prec ) = 0.18787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 21.6619 2.8677 2.8677 2.3165 2.3165 1.6948 1.3835 1.3835 1.2037 1.2037 0.8157 0.8157 0.7743 0.7743 0.5296 0.5296 0.5571 0.5571 0.5136 0.5136 0.4759 0.3689 0.1213 0.3054 0.3054 0.2886 0.2761 0.2516 0.2410 0.2410 0.1931 0.1972 0.1982 0.1877 0.1616 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.83012539 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403969.58374563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55620714 PAW double counting = 61706.59812835 -60084.96344155 entropy T*S EENTRO = -0.00042870 eigenvalues EBANDS = -2327.62406321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83202523 eV energy without entropy = -415.83159652 energy(sigma->0) = -415.83188233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10990 total energy-change (2. order) :-0.6898730E-01 (-0.4665344E-03) number of electron 674.0000011 magnetization 1.3296471 augmentation part 200.0848962 magnetization 1.3215868 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.451275 electrons x Angstroem Tr[quadrupol] -14414.723395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005958 eV added-field ion interaction -33.446204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13661E+00 rms(broyden)= 0.13661E+00 rms(prec ) = 0.15675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 21.8440 2.8295 2.8295 2.2456 2.2456 2.0700 1.3967 1.3967 1.3025 1.3025 0.9324 0.9324 0.8162 0.8162 0.5294 0.5294 0.5971 0.5971 0.5653 0.5491 0.5491 0.3780 0.1213 0.3501 0.3136 0.2990 0.2778 0.2710 0.2534 0.2394 0.2394 0.1972 0.1931 0.1879 0.1616 0.1661 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.20013033 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403960.71235111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42859331 PAW double counting = 61714.66991155 -60093.11421080 entropy T*S EENTRO = -0.00089812 eigenvalues EBANDS = -2338.72738067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90101253 eV energy without entropy = -415.90011441 energy(sigma->0) = -415.90071315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12652 total energy-change (2. order) :-0.9739322E-01 (-0.1430689E-02) number of electron 674.0000011 magnetization 1.5297903 augmentation part 200.1101217 magnetization 1.4524601 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.409553 electrons x Angstroem Tr[quadrupol] -14414.100496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004907 eV added-field ion interaction -29.132071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94726E-01 rms(broyden)= 0.94723E-01 rms(prec ) = 0.10812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 21.8882 2.8181 2.8181 2.8736 2.2312 2.2312 1.3291 1.3291 1.1975 1.1975 1.1552 1.1552 0.8148 0.8148 0.6459 0.6459 0.5292 0.5292 0.5876 0.5366 0.5366 0.4377 0.3789 0.1213 0.3215 0.3122 0.2963 0.2727 0.2727 0.2527 0.2392 0.2392 0.1972 0.1931 0.1880 0.1616 0.1662 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.51531425 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403936.16489842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19216904 PAW double counting = 61730.47959459 -60109.12384628 entropy T*S EENTRO = -0.00188628 eigenvalues EBANDS = -2367.25004564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99840574 eV energy without entropy = -415.99651946 energy(sigma->0) = -415.99777698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12004 total energy-change (2. order) :-0.8663865E-01 (-0.8987283E-03) number of electron 674.0000011 magnetization 1.8563044 augmentation part 200.1377252 magnetization 1.6986726 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.357020 electrons x Angstroem Tr[quadrupol] -14413.333771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003729 eV added-field ion interaction -23.264859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74588E-01 rms(broyden)= 0.74585E-01 rms(prec ) = 0.84522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 21.6902 2.7939 2.7939 2.8582 2.6747 2.6747 1.4886 1.4886 1.1981 1.1981 1.1042 1.1042 0.8146 0.8146 0.7331 0.7331 0.5292 0.5292 0.5502 0.5502 0.5673 0.5673 0.1213 0.3872 0.3642 0.3078 0.3078 0.2975 0.2700 0.2700 0.2524 0.2391 0.2391 0.1972 0.1931 0.1880 0.1616 0.1664 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.38370419 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403910.02175664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00260867 PAW double counting = 61739.74851706 -60118.48532405 entropy T*S EENTRO = -0.00183601 eigenvalues EBANDS = -2399.06615060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08504440 eV energy without entropy = -416.08320838 energy(sigma->0) = -416.08443239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12494 total energy-change (2. order) :-0.1208406E+00 (-0.1237501E-02) number of electron 674.0000011 magnetization 1.4592257 augmentation part 200.1643475 magnetization 1.1863822 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.259699 electrons x Angstroem Tr[quadrupol] -14412.126604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001973 eV added-field ion interaction -12.273938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67216E-01 rms(broyden)= 0.67212E-01 rms(prec ) = 0.73069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 21.9938 3.4018 3.4018 2.8001 2.8001 2.1454 1.6325 1.6325 1.2203 1.2203 1.1020 1.1020 0.8147 0.8147 0.7612 0.7612 0.5292 0.5292 0.5932 0.5932 0.5514 0.5514 0.4549 0.1213 0.3743 0.3536 0.3138 0.2985 0.2985 0.2722 0.2663 0.2528 0.2391 0.2391 0.1972 0.1931 0.1880 0.1616 0.1664 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.37638163 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403874.54633363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79247352 PAW double counting = 61755.76051814 -60134.56754009 entropy T*S EENTRO = -0.00075100 eigenvalues EBANDS = -2445.37582655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20588499 eV energy without entropy = -416.20513398 energy(sigma->0) = -416.20563465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11782 total energy-change (2. order) :-0.1215113E+00 (-0.7146744E-03) number of electron 674.0000011 magnetization 0.7485573 augmentation part 200.1858216 magnetization 0.5214104 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.183639 electrons x Angstroem Tr[quadrupol] -14411.062056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000987 eV added-field ion interaction -7.583358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53895E-01 rms(broyden)= 0.53892E-01 rms(prec ) = 0.62515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 22.4021 4.5357 3.3421 2.8179 2.8179 1.9829 1.9829 1.5688 1.2659 1.2659 1.1481 1.1481 0.8147 0.8147 0.7962 0.7962 0.5292 0.5292 0.6125 0.6125 0.5472 0.5472 0.5754 0.1213 0.3794 0.3794 0.3120 0.3120 0.2984 0.2780 0.2730 0.2594 0.2526 0.2391 0.2391 0.1972 0.1931 0.1880 0.1616 0.1664 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.06794802 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403847.45545591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61027184 PAW double counting = 61762.91742652 -60141.75159855 entropy T*S EENTRO = -0.00117112 eigenvalues EBANDS = -2477.07001006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32739626 eV energy without entropy = -416.32622515 energy(sigma->0) = -416.32700589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.7233468E-01 (-0.6102255E-03) number of electron 674.0000011 magnetization 0.5503367 augmentation part 200.2018735 magnetization 0.4514154 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.131120 electrons x Angstroem Tr[quadrupol] -14410.195170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000503 eV added-field ion interaction -3.849724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37752E-01 rms(broyden)= 0.37749E-01 rms(prec ) = 0.44422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 22.3834 5.2840 3.1639 2.8152 2.8152 2.1912 2.1912 1.3177 1.3177 1.3400 1.1490 1.1490 0.8148 0.8148 0.8335 0.8335 0.6461 0.6461 0.5292 0.5292 0.5473 0.5473 0.5240 0.5240 0.3904 0.1213 0.3633 0.3213 0.3036 0.2973 0.2743 0.2692 0.2547 0.2502 0.2391 0.2391 0.1972 0.1931 0.1880 0.1616 0.1664 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.80206515 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403824.86412638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48266025 PAW double counting = 61770.40573424 -60149.30319437 entropy T*S EENTRO = -0.00154875 eigenvalues EBANDS = -2503.27651407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39973094 eV energy without entropy = -416.39818219 energy(sigma->0) = -416.39921469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.5249552E-01 (-0.4482574E-03) number of electron 674.0000011 magnetization 0.2716271 augmentation part 200.2109934 magnetization 0.2118784 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.091047 electrons x Angstroem Tr[quadrupol] -14409.327535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -2.401538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31980E-01 rms(broyden)= 0.31978E-01 rms(prec ) = 0.34226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 22.8578 6.4652 2.8239 2.8239 2.8983 2.4268 2.4268 1.3691 1.3691 1.1804 1.1804 1.1714 1.1714 0.8147 0.8147 0.8163 0.8163 0.5293 0.5293 0.6227 0.5860 0.5860 0.5465 0.5465 0.4226 0.1213 0.3767 0.3460 0.3053 0.3043 0.3043 0.2721 0.2688 0.2532 0.2392 0.2392 0.2465 0.1972 0.1931 0.1880 0.1616 0.1664 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25051196 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403806.26897450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38727575 PAW double counting = 61781.63456459 -60160.61592740 entropy T*S EENTRO = -0.00178844 eigenvalues EBANDS = -2523.19308142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45222646 eV energy without entropy = -416.45043803 energy(sigma->0) = -416.45163032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11872 total energy-change (2. order) :-0.5752419E-01 (-0.5524434E-03) number of electron 674.0000011 magnetization -0.0839325 augmentation part 200.2170644 magnetization -0.0890508 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.047864 electrons x Angstroem Tr[quadrupol] -14408.317893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -1.262498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30614E-01 rms(broyden)= 0.30613E-01 rms(prec ) = 0.32468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4798 23.4912 7.7716 2.8311 2.8311 3.0432 2.3639 2.3639 1.4448 1.4448 1.2318 1.2318 1.2407 1.2407 0.8147 0.8147 0.8355 0.8355 0.5292 0.5292 0.6034 0.6034 0.5964 0.5964 0.5455 0.5455 0.1213 0.3924 0.3719 0.3402 0.3125 0.3043 0.2992 0.2723 0.2683 0.2531 0.2392 0.2392 0.2456 0.1972 0.1931 0.1880 0.1616 0.1664 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38972725 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403785.92936092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29028431 PAW double counting = 61789.32830788 -60168.33387687 entropy T*S EENTRO = -0.00165906 eigenvalues EBANDS = -2544.60836623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50975066 eV energy without entropy = -416.50809159 energy(sigma->0) = -416.50919763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.5651220E-01 (-0.2132603E-03) number of electron 674.0000011 magnetization -0.4120116 augmentation part 200.2189274 magnetization -0.3553433 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.024347 electrons x Angstroem Tr[quadrupol] -14407.752011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.642185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28565E-01 rms(broyden)= 0.28564E-01 rms(prec ) = 0.30724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 23.7074 5.8961 3.0811 2.7122 2.7122 1.9105 1.9105 1.5840 1.1252 1.1252 1.1948 1.1948 0.8329 0.8329 0.6976 0.6976 0.5921 0.5921 0.5709 0.5221 0.5221 0.4256 0.3755 0.3755 0.1285 0.3239 0.3011 0.3011 0.1619 0.1664 0.1659 0.1922 0.1880 0.1972 0.2813 0.2685 0.2386 0.2386 0.2525 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01009040 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403774.90032152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21376793 PAW double counting = 61788.50254230 -60167.48332930 entropy T*S EENTRO = -0.00159232 eigenvalues EBANDS = -2556.26261334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56626286 eV energy without entropy = -416.56467054 energy(sigma->0) = -416.56573209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11246 total energy-change (2. order) : 0.1478238E-01 (-0.2526502E-03) number of electron 674.0000011 magnetization -0.1036073 augmentation part 200.2027566 magnetization 0.0268104 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.070389 electrons x Angstroem Tr[quadrupol] -14408.190771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -1.856647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26674E-01 rms(broyden)= 0.26672E-01 rms(prec ) = 0.27366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 23.2241 7.3241 2.7441 2.7441 3.0913 1.9887 1.9887 1.6543 1.2545 1.2545 1.1143 1.1143 0.8177 0.8177 0.7436 0.7436 0.5865 0.5865 0.5385 0.5385 0.5759 0.4289 0.3891 0.3891 0.1339 0.3519 0.1620 0.1659 0.1664 0.1879 0.1923 0.1974 0.3105 0.2987 0.2956 0.2828 0.2682 0.2523 0.2386 0.2386 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.79550079 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403787.80892124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27039070 PAW double counting = 61770.53588258 -60149.36215874 entropy T*S EENTRO = -0.00103515 eigenvalues EBANDS = -2542.33633240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55148048 eV energy without entropy = -416.55044532 energy(sigma->0) = -416.55113543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10778 total energy-change (2. order) :-0.3423133E-01 (-0.1155937E-03) number of electron 674.0000011 magnetization 0.0718947 augmentation part 200.1942814 magnetization 0.1283749 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.066134 electrons x Angstroem Tr[quadrupol] -14407.905383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction -1.941707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12003E-01 rms(broyden)= 0.12002E-01 rms(prec ) = 0.13056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4865 22.9385 8.3737 2.7483 2.7483 3.0785 2.0153 2.0153 1.8322 1.1212 1.1212 1.2314 1.2314 1.0266 0.8196 0.8196 0.7314 0.5855 0.5855 0.5336 0.5336 0.5917 0.5917 0.4359 0.1334 0.3824 0.3824 0.3415 0.1620 0.1664 0.1659 0.1879 0.1923 0.1973 0.3051 0.3004 0.2814 0.2814 0.2682 0.2387 0.2387 0.2523 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.71045744 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403784.85301132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24385286 PAW double counting = 61773.39531732 -60152.20531563 entropy T*S EENTRO = -0.00142719 eigenvalues EBANDS = -2545.23077827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58571180 eV energy without entropy = -416.58428461 energy(sigma->0) = -416.58523607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10732 total energy-change (2. order) :-0.3132852E-01 (-0.8084802E-04) number of electron 674.0000011 magnetization 0.0451609 augmentation part 200.1879474 magnetization 0.0513250 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.074687 electrons x Angstroem Tr[quadrupol] -14407.840958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -2.415683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92996E-02 rms(broyden)= 0.92986E-02 rms(prec ) = 0.11250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 23.0318 8.9863 2.7488 2.7488 3.0969 2.0783 2.0783 1.9779 1.4547 1.1349 1.1349 1.1594 1.1594 0.8363 0.8363 0.6779 0.6779 0.5950 0.5950 0.5367 0.5367 0.5794 0.4362 0.1305 0.4105 0.3762 0.3762 0.3282 0.1619 0.1665 0.1659 0.1879 0.1923 0.1973 0.3006 0.3006 0.2813 0.2748 0.2681 0.2523 0.2388 0.2388 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23644597 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403785.60638118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22185232 PAW double counting = 61772.95107100 -60151.75575010 entropy T*S EENTRO = -0.00153148 eigenvalues EBANDS = -2544.01793983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61704032 eV energy without entropy = -416.61550884 energy(sigma->0) = -416.61652983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.4392505E-01 (-0.5150981E-04) number of electron 674.0000011 magnetization 0.0181466 augmentation part 200.1879309 magnetization 0.0156842 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.084888 electrons x Angstroem Tr[quadrupol] -14407.810268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -2.998893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76716E-02 rms(broyden)= 0.76707E-02 rms(prec ) = 0.96528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 23.1644 9.6734 2.7470 2.7470 3.1200 2.4230 2.0905 2.0905 1.5770 1.2160 1.2160 1.1110 1.1110 0.8405 0.8405 0.7537 0.7537 0.5859 0.5859 0.5445 0.5445 0.5763 0.5763 0.4318 0.1332 0.3924 0.3796 0.3556 0.1620 0.1659 0.1665 0.1879 0.1922 0.1973 0.3159 0.3011 0.3011 0.2807 0.2691 0.2604 0.2385 0.2385 0.2522 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.65318876 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403786.29700885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18166399 PAW double counting = 61770.29505668 -60149.10420510 entropy T*S EENTRO = -0.00153670 eigenvalues EBANDS = -2542.74331713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66096538 eV energy without entropy = -416.65942867 energy(sigma->0) = -416.66045314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10496 total energy-change (2. order) :-0.2903121E-01 (-0.2831234E-04) number of electron 674.0000011 magnetization 0.0107742 augmentation part 200.1894775 magnetization 0.0092139 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.089646 electrons x Angstroem Tr[quadrupol] -14407.755543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -3.434458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72693E-02 rms(broyden)= 0.72690E-02 rms(prec ) = 0.92351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1779 13.4535 5.5894 2.5382 2.5382 2.4516 2.2113 1.8073 1.5725 1.5725 1.1071 0.8987 0.8987 0.8006 0.8006 0.7776 0.6604 0.5453 0.5453 0.5332 0.5210 0.4306 0.3799 0.3799 0.3353 0.3353 0.1627 0.1661 0.1661 0.1833 0.1931 0.1965 0.2167 0.3019 0.3019 0.2942 0.2675 0.2345 0.2493 0.2555 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.21759907 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403786.02975295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15282962 PAW double counting = 61769.83999998 -60148.66353243 entropy T*S EENTRO = -0.00154338 eigenvalues EBANDS = -2542.56078949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68999659 eV energy without entropy = -416.68845321 energy(sigma->0) = -416.68948213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.5196029E-02 (-0.1322417E-04) number of electron 674.0000011 magnetization -0.0198146 augmentation part 200.1916097 magnetization -0.0171528 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.086470 electrons x Angstroem Tr[quadrupol] -14407.705935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction -3.312783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44336E-02 rms(broyden)= 0.44332E-02 rms(prec ) = 0.51461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 13.9788 6.2697 2.5373 2.5373 2.7755 2.4748 1.8145 1.5755 1.5755 1.0946 0.9394 0.9394 0.9910 0.7780 0.7780 0.6611 0.5403 0.5403 0.5730 0.5730 0.4725 0.4093 0.3722 0.3722 0.3336 0.3308 0.1638 0.1668 0.1668 0.1738 0.1880 0.1953 0.2167 0.3050 0.2993 0.2800 0.2669 0.2351 0.2432 0.2491 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33929069 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403785.28257856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14929094 PAW double counting = 61770.71359215 -60149.54529342 entropy T*S EENTRO = -0.00153623 eigenvalues EBANDS = -2543.42315118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69519262 eV energy without entropy = -416.69365638 energy(sigma->0) = -416.69468054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9859 total energy-change (2. order) :-0.9563454E-02 (-0.1467300E-04) number of electron 674.0000011 magnetization -0.0374112 augmentation part 200.1905627 magnetization -0.0299412 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.092885 electrons x Angstroem Tr[quadrupol] -14407.724953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction -3.558531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39924E-02 rms(broyden)= 0.39921E-02 rms(prec ) = 0.51408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 14.2166 6.3595 2.5304 2.5304 3.0704 2.4675 1.7765 1.5735 1.5735 1.1928 0.9486 0.9486 1.0377 0.7630 0.7630 0.6909 0.6320 0.5475 0.5475 0.5633 0.4990 0.4679 0.4055 0.3709 0.3709 0.1650 0.1650 0.1676 0.1648 0.3421 0.1895 0.1955 0.2159 0.3246 0.3025 0.3025 0.2773 0.2667 0.2368 0.2438 0.2491 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09350905 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403786.23759126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14408194 PAW double counting = 61770.88070802 -60149.71739331 entropy T*S EENTRO = -0.00154998 eigenvalues EBANDS = -2542.22171352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70475607 eV energy without entropy = -416.70320609 energy(sigma->0) = -416.70423941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8186 total energy-change (2. order) :-0.1826510E-02 (-0.3976699E-05) number of electron 674.0000011 magnetization -0.0169722 augmentation part 200.1906883 magnetization -0.0061321 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.096523 electrons x Angstroem Tr[quadrupol] -14407.747593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction -3.985921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27100E-02 rms(broyden)= 0.27097E-02 rms(prec ) = 0.30630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2223 14.2895 6.7055 2.5364 2.5364 3.1828 2.4170 1.8123 1.5881 1.5881 1.5428 1.1192 0.9268 0.9268 0.9148 0.7861 0.7861 0.6616 0.5357 0.5357 0.5700 0.5700 0.4721 0.4109 0.3740 0.3740 0.3603 0.1610 0.1610 0.1667 0.1647 0.3361 0.1884 0.1954 0.2159 0.3226 0.3062 0.2982 0.2775 0.2665 0.2373 0.2492 0.2434 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66609874 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403787.08862591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14447101 PAW double counting = 61770.55265069 -60149.38995626 entropy T*S EENTRO = -0.00152986 eigenvalues EBANDS = -2540.94488399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70658258 eV energy without entropy = -416.70505273 energy(sigma->0) = -416.70607263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8372 total energy-change (2. order) :-0.1931667E-02 (-0.5810285E-05) number of electron 674.0000011 magnetization 0.0087140 augmentation part 200.1907219 magnetization 0.0140394 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.099788 electrons x Angstroem Tr[quadrupol] -14407.764048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction -4.418493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15891E-02 rms(broyden)= 0.15886E-02 rms(prec ) = 0.17486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2402 14.1408 7.7111 3.2641 2.4773 2.4773 2.2366 2.2366 1.7955 1.5840 1.5840 1.1772 0.9653 0.9653 0.9571 0.7933 0.7933 0.6508 0.5444 0.5444 0.5857 0.5857 0.4999 0.4999 0.4099 0.3740 0.3740 0.1587 0.1587 0.1667 0.1650 0.1884 0.1954 0.3383 0.2148 0.3286 0.3080 0.3018 0.2986 0.2769 0.2665 0.2375 0.2492 0.2435 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.23350813 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403787.94088895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14528665 PAW double counting = 61769.80525662 -60148.63543338 entropy T*S EENTRO = -0.00153293 eigenvalues EBANDS = -2539.66990338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70851425 eV energy without entropy = -416.70698132 energy(sigma->0) = -416.70800327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7565 total energy-change (2. order) :-0.9084995E-03 (-0.2645287E-05) number of electron 674.0000011 magnetization 0.0228517 augmentation part 200.1904691 magnetization 0.0220214 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.101927 electrons x Angstroem Tr[quadrupol] -14407.734715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction -5.425518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14759E-02 rms(broyden)= 0.14755E-02 rms(prec ) = 0.16715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2343 13.2690 7.1467 3.1235 2.1252 2.1252 2.3753 2.3753 1.8695 1.4394 1.1071 0.9630 0.9630 0.8739 0.7355 0.6368 0.6368 0.5984 0.5984 0.5249 0.5249 0.4395 0.3962 0.3695 0.3583 0.1553 0.1553 0.1653 0.1663 0.1898 0.2038 0.3277 0.3225 0.3016 0.2815 0.2758 0.2655 0.2578 0.2366 0.2483 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.22647068 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403788.45976842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14611183 PAW double counting = 61769.58936186 -60148.41560421 entropy T*S EENTRO = -0.00154111 eigenvalues EBANDS = -2538.14964637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70942275 eV energy without entropy = -416.70788164 energy(sigma->0) = -416.70890905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6826 total energy-change (2. order) :-0.4974050E-03 (-0.1176419E-05) number of electron 674.0000011 magnetization 0.0124715 augmentation part 200.1902605 magnetization 0.0079968 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.103600 electrons x Angstroem Tr[quadrupol] -14407.736117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000314 eV added-field ion interaction -5.823701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13585E-02 rms(broyden)= 0.13581E-02 rms(prec ) = 0.15761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 13.3104 7.3134 3.1759 2.1390 2.1390 2.5699 2.5699 1.8371 1.4373 1.0191 1.0191 1.1201 0.8941 0.7327 0.6765 0.6765 0.6003 0.6003 0.5854 0.5118 0.5118 0.4438 0.3990 0.3699 0.1559 0.1559 0.1653 0.1663 0.1900 0.2033 0.3320 0.3230 0.3172 0.3009 0.2795 0.2671 0.2577 0.2577 0.2369 0.2468 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.82827728 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403788.92463506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14680213 PAW double counting = 61769.58093279 -60148.40621373 entropy T*S EENTRO = -0.00154292 eigenvalues EBANDS = -2537.28873363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70992015 eV energy without entropy = -416.70837724 energy(sigma->0) = -416.70940585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6576 total energy-change (2. order) :-0.3889492E-03 (-0.7390726E-06) number of electron 674.0000011 magnetization 0.0036865 augmentation part 200.1903736 magnetization 0.0009093 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.105259 electrons x Angstroem Tr[quadrupol] -14407.758812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction -5.916921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92124E-03 rms(broyden)= 0.92067E-03 rms(prec ) = 0.11410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2424 13.6576 7.2277 3.3760 2.1514 2.1514 2.7058 2.6529 1.8299 1.4284 1.1941 1.0112 1.0112 1.0531 0.7411 0.7411 0.7122 0.6045 0.6045 0.5876 0.5398 0.5398 0.4380 0.3975 0.3853 0.3699 0.1565 0.1565 0.1654 0.1664 0.1899 0.2033 0.3242 0.3312 0.3010 0.2940 0.2785 0.2676 0.2587 0.2369 0.2436 0.2491 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.73504737 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403789.42185934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14699960 PAW double counting = 61769.42035578 -60148.24540615 entropy T*S EENTRO = -0.00154738 eigenvalues EBANDS = -2536.69909196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71030910 eV energy without entropy = -416.70876172 energy(sigma->0) = -416.70979331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5617 total energy-change (2. order) :-0.3844235E-03 (-0.5483422E-06) number of electron 674.0000011 magnetization -0.0032066 augmentation part 200.1905765 magnetization -0.0045393 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.106657 electrons x Angstroem Tr[quadrupol] -14407.779948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction -5.995536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48203E-03 rms(broyden)= 0.48094E-03 rms(prec ) = 0.56524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 13.8181 7.2339 3.4086 2.1591 2.1591 2.8699 2.5817 1.9127 1.3862 1.3862 1.0377 1.0377 1.0988 0.8878 0.6682 0.6682 0.7096 0.6131 0.6131 0.5926 0.5048 0.5048 0.4447 0.3995 0.1429 0.3698 0.1588 0.1653 0.1663 0.1891 0.2021 0.3386 0.3260 0.3163 0.3012 0.2793 0.2716 0.2650 0.2367 0.2550 0.2433 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.65642344 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403789.86363522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14687594 PAW double counting = 61769.29789137 -60148.12338741 entropy T*S EENTRO = -0.00154664 eigenvalues EBANDS = -2536.17850800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71069353 eV energy without entropy = -416.70914689 energy(sigma->0) = -416.71017798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4856 total energy-change (2. order) :-0.2075209E-03 (-0.2422040E-06) number of electron 674.0000011 magnetization 0.0005294 augmentation part 200.1906089 magnetization 0.0009829 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.107479 electrons x Angstroem Tr[quadrupol] -14407.773840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction -6.362427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42093E-03 rms(broyden)= 0.41972E-03 rms(prec ) = 0.52201E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 13.8779 7.2000 3.6536 2.1743 2.1743 2.8485 2.5323 2.0129 1.7501 1.3955 1.0190 1.0190 1.1137 0.8754 0.8754 0.6634 0.6634 0.7144 0.6111 0.6111 0.5509 0.5509 0.4210 0.4210 0.3947 0.1437 0.3700 0.1566 0.1654 0.1663 0.1892 0.2021 0.3341 0.3232 0.3118 0.3014 0.2781 0.2695 0.2638 0.2367 0.2427 0.2497 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.28952806 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403790.08908237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14685270 PAW double counting = 61769.38167080 -60148.20825665 entropy T*S EENTRO = -0.00154439 eigenvalues EBANDS = -2535.58526219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71090105 eV energy without entropy = -416.70935666 energy(sigma->0) = -416.71038625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.2224342E-03 (-0.2602070E-06) number of electron 674.0000011 magnetization 0.0037266 augmentation part 200.1905077 magnetization 0.0034068 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.108158 electrons x Angstroem Tr[quadrupol] -14407.784853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -6.402577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25023E-03 rms(broyden)= 0.24820E-03 rms(prec ) = 0.28817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 11.5753 4.0248 2.1095 2.1095 2.8526 2.5464 2.5464 1.8814 1.8367 1.3077 1.0550 0.9544 0.9544 0.9204 0.6699 0.6699 0.6417 0.5860 0.5860 0.5107 0.5107 0.1291 0.4098 0.4051 0.3727 0.1647 0.1647 0.1661 0.1888 0.3349 0.3325 0.3152 0.2976 0.2833 0.2670 0.2357 0.2418 0.2460 0.2460 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.24937361 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403790.37624059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14716124 PAW double counting = 61769.42509169 -60148.25186704 entropy T*S EENTRO = -0.00154645 eigenvalues EBANDS = -2535.25828893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71112348 eV energy without entropy = -416.70957703 energy(sigma->0) = -416.71060800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4140 total energy-change (2. order) :-0.1011675E-03 (-0.1613902E-06) number of electron 674.0000011 magnetization 0.0030997 augmentation part 200.1904049 magnetization 0.0021053 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.108586 electrons x Angstroem Tr[quadrupol] -14407.791953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction -6.427920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31214E-03 rms(broyden)= 0.31053E-03 rms(prec ) = 0.33423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 11.5879 4.5166 2.8879 2.6782 2.6782 2.0589 2.0589 1.7995 1.7744 1.3326 1.2775 0.9675 0.9675 0.9098 0.6804 0.6804 0.6823 0.6032 0.6032 0.6028 0.5194 0.1263 0.4223 0.4045 0.1646 0.1646 0.1663 0.1886 0.3709 0.3581 0.3348 0.3166 0.3166 0.2929 0.2824 0.2669 0.2357 0.2416 0.2457 0.2457 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22402765 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403790.57324693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14747747 PAW double counting = 61769.41347674 -60148.23998230 entropy T*S EENTRO = -0.00154596 eigenvalues EBANDS = -2535.03662432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71122465 eV energy without entropy = -416.70967869 energy(sigma->0) = -416.71070933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4070 total energy-change (2. order) :-0.3334333E-04 (-0.1111631E-06) number of electron 674.0000011 magnetization 0.0017490 augmentation part 200.1904051 magnetization 0.0010232 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.107669 electrons x Angstroem Tr[quadrupol] -14407.994060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000339 eV added-field ion interaction -2.518726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10099E-02 rms(broyden)= 0.10093E-02 rms(prec ) = 0.14638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 11.6802 4.6636 2.2542 2.2542 3.0155 2.7873 2.7873 1.8165 1.5814 1.2649 1.2649 0.9956 0.9956 0.9114 0.6473 0.6473 0.6840 0.6840 0.6731 0.0196 0.6092 0.5207 0.5207 0.4202 0.1650 0.1650 0.1665 0.3864 0.3744 0.3538 0.1876 0.3346 0.3135 0.3040 0.2890 0.2246 0.2790 0.2668 0.2392 0.2496 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13322743 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403790.70962148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14765409 PAW double counting = 61769.36050338 -60148.18688957 entropy T*S EENTRO = -0.00154484 eigenvalues EBANDS = -2538.80978000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71125799 eV energy without entropy = -416.70971316 energy(sigma->0) = -416.71074305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2803 total energy-change (2. order) :-0.3742825E-05 (-0.2229299E-07) number of electron 674.0000011 magnetization 0.0017490 augmentation part 200.1904051 magnetization 0.0010232 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.107195 electrons x Angstroem Tr[quadrupol] -14408.090928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction -0.588643 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06331368 Ewald energy TEWEN = 353883.40455968 -Hartree energ DENC = -403790.68388256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14753383 PAW double counting = 61769.33090701 -60148.15713870 entropy T*S EENTRO = -0.00154349 eigenvalues EBANDS = -2540.76564448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71126174 eV energy without entropy = -416.70971824 energy(sigma->0) = -416.71074724 -------------------------------------------------------------------------------------------------------- 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 -73.8606 2 -73.8516 3 -73.8566 4 -73.8625 5 -73.8654 6 -73.8678 7 -73.8621 8 -73.8722 9 -73.8679 10 -73.8494 11 -73.8573 12 -73.8496 13 -73.8661 14 -73.8581 15 -73.8614 16 -73.8542 17 -74.3672 18 -74.3886 19 -74.3738 20 -74.3745 21 -74.3667 22 -74.3907 23 -74.3742 24 -74.4016 25 -74.3826 26 -74.3781 27 -74.3774 28 -74.3714 29 -74.3885 30 -74.3778 31 -74.3845 32 -74.3943 33 -74.4144 34 -74.3759 35 -74.4068 36 -74.3743 37 -74.3693 38 -74.3566 39 -74.3725 40 -74.3687 41 -74.3881 42 -74.3869 43 -74.3865 44 -74.3856 45 -74.3672 46 -74.3802 47 -74.4030 48 -74.3694 49 -73.8996 50 -73.8263 51 -73.9002 52 -73.8561 53 -73.9191 54 -73.8307 55 -73.8745 56 -73.8618 57 -73.8596 58 -73.8508 59 -73.8501 60 -73.8765 61 -73.8735 62 -73.9114 63 -73.8454 64 -73.8517 65 -40.2995 66 -40.0044 67 -39.9841 68 -40.0487 69 -77.1163 70 -76.3511 71 -76.2961 72 -76.3875 73 -94.8836 E-fermi : -0.2063 XC(G=0): -5.1561 alpha+bet : -5.3847 Fermi energy: -0.2062778708 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5450 1.00000 2 -21.4803 1.00000 3 -20.9028 1.00000 4 -20.6046 1.00000 5 -10.7782 1.00000 6 -10.0699 1.00000 7 -9.8140 1.00000 8 -8.7972 1.00000 9 -8.4496 1.00000 10 -7.9876 1.00000 11 -7.9868 1.00000 12 -7.9845 1.00000 13 -7.9770 1.00000 14 -7.9737 1.00000 15 -7.9709 1.00000 16 -7.3396 1.00000 17 -7.2915 1.00000 18 -7.0540 1.00000 19 -7.0522 1.00000 20 -7.0489 1.00000 21 -6.9095 1.00000 22 -6.9092 1.00000 23 -6.9067 1.00000 24 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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) -37.75161 E6 (eV) : -19.9606 E8 (eV) : -17.7910 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389422.17105388872.14290************ -360.64481 -172.61311 -29.11538 Hartree399662.20443399207.77580************ -245.12391 -159.38425 16.37031 E(xc) -2991.49560 -2991.68649 -3010.53055 -0.42881 -0.18144 -0.17126 Local ************************807312.55358 584.46668 324.94690 8.91053 n-local 308.63034 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11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.108E+01 0.155E+00 0.287E+04 0.106E+01 -.117E+00 -.287E+04 0.298E-01 -.365E-01 -.102E+01 0.585E-04 0.889E-03 0.243E-01 0.569E+00 -.119E+01 0.288E+04 -.543E+00 0.117E+01 -.287E+04 -.207E-01 0.158E-01 -.101E+01 0.332E-03 0.286E-03 0.245E-01 0.778E-01 -.717E+00 0.287E+04 -.529E-01 0.737E+00 -.287E+04 -.265E-01 -.248E-01 -.104E+01 -.151E-03 0.480E-03 0.244E-01 0.107E+01 -.266E+01 0.287E+04 -.106E+01 0.264E+01 -.287E+04 -.684E-02 0.232E-01 -.105E+01 -.121E-03 -.600E-04 0.247E-01 0.720E+00 0.222E+01 0.287E+04 -.725E+00 -.217E+01 -.287E+04 0.936E-02 -.458E-01 -.105E+01 0.643E-03 -.175E-03 0.241E-01 0.208E+00 0.102E+01 0.287E+04 -.199E+00 -.101E+01 -.287E+04 -.127E-01 -.742E-02 -.111E+01 0.134E-04 -.892E-03 0.247E-01 -.144E+01 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-.464E-04 -.101E-03 -.126E-01 ----------------------------------------------------------------------------------------------- -.810E+02 -.536E+02 -.154E+02 -.284E-13 -.142E-12 -.637E-11 0.810E+02 0.536E+02 0.122E+02 -.913E-03 0.358E-03 0.317E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99969 6.36558 0.02331 0.010741 0.001904 -0.021402 9.61756 8.76506 0.01913 0.005758 -0.002656 -0.007531 8.23181 6.36648 0.02503 -0.001689 -0.004161 -0.034416 6.84261 8.76550 0.02909 -0.003692 0.002918 -0.018522 12.38530 3.96528 0.02598 0.005335 -0.002586 -0.025763 11.00256 1.56215 0.03645 -0.004224 -0.003890 -0.017616 9.61613 3.96463 0.02791 0.006755 -0.004933 -0.028682 2.68801 1.56528 0.02618 -0.004709 0.000477 -0.009717 15.15821 8.76601 0.03312 0.000669 -0.003256 -0.015206 13.77008 6.36693 0.01950 0.005083 0.001250 -0.016359 12.38573 8.76565 0.02399 0.005542 -0.004905 -0.007408 5.45861 6.36586 0.01980 -0.010697 0.001871 -0.034861 8.22911 1.56273 0.03080 0.002803 -0.011525 -0.019362 6.84622 3.96249 0.02533 -0.005847 -0.000487 -0.046304 5.45811 1.56231 0.02707 0.007559 -0.000592 -0.010974 4.07153 3.96285 0.01961 -0.001877 0.003004 -0.035731 12.38611 7.16188 2.31934 0.009320 -0.003861 0.003001 11.00260 4.75833 2.32044 0.016980 -0.000116 -0.023650 9.61917 7.16257 2.31796 0.000349 0.015638 -0.028019 13.77072 4.76012 2.30990 0.008846 0.003085 -0.015069 11.00359 9.56032 2.32453 -0.005345 -0.004559 -0.000671 4.07599 2.35951 2.32111 -0.006254 0.010317 -0.017391 8.23356 9.56508 2.31399 -0.004867 0.011892 -0.002972 12.38962 2.35832 2.32563 0.017441 0.000907 -0.013348 8.23247 4.75722 2.31465 -0.010416 0.015949 -0.061155 6.84297 7.16129 2.31371 -0.005323 0.010509 -0.033542 5.45647 4.75785 2.30267 -0.008987 0.005561 -0.017562 15.15756 7.16076 2.31622 -0.000291 -0.002533 -0.016283 9.61700 2.35631 2.32564 0.011941 -0.011959 -0.035373 13.77174 9.56126 2.32837 0.003042 -0.012782 -0.007067 6.84628 2.35717 2.32339 -0.021704 -0.003586 -0.036553 16.54470 9.55816 2.33599 0.006440 -0.010279 -0.012902 5.45433 3.14727 4.56195 0.018016 0.025211 0.017631 4.06453 5.55401 4.54616 0.009950 0.002192 0.002154 2.67737 3.15051 4.57317 0.039375 0.012817 0.009673 12.38135 5.55242 4.57314 0.007661 -0.007265 -0.011163 6.84178 0.75340 4.58874 0.007860 0.000805 -0.012880 11.00193 7.95652 4.58442 0.001022 0.010218 -0.004662 4.07199 0.75738 4.58455 -0.003061 0.010897 -0.007651 13.77247 7.96428 4.57770 0.004640 -0.010384 -0.001381 9.62440 5.55608 4.56272 0.004509 0.001123 -0.054574 8.24236 3.14521 4.56402 -0.029942 0.025046 -0.059008 6.84666 5.55951 4.53990 -0.008786 -0.016994 -0.008671 11.01136 3.14211 4.57789 -0.005446 0.009165 -0.030119 8.23095 7.98139 4.55701 -0.002834 0.012673 -0.033955 1.30106 0.75572 4.58987 0.000720 0.004879 -0.010280 5.45856 7.96092 4.58241 0.001095 -0.019691 -0.014985 9.61958 0.75139 4.59357 -0.009074 0.008014 -0.016345 6.83842 3.94035 6.79887 0.028385 0.008635 0.063742 5.45412 1.54162 6.89193 0.007772 0.025334 -0.050993 4.04619 3.94012 6.82838 0.049989 0.031390 0.045519 8.23097 1.54256 6.87770 0.000966 0.041177 0.014247 5.45648 6.36035 6.81569 -0.002040 -0.011299 0.035975 15.15403 8.75253 6.89635 -0.001290 0.009485 -0.022630 13.75223 6.36112 6.84055 0.021097 -0.005432 0.019538 12.38291 8.75388 6.89150 0.012074 0.012328 -0.008442 2.67888 1.54558 6.88911 0.009328 0.010423 -0.009579 12.38280 3.95065 6.88647 -0.007135 0.002117 -0.044591 11.00022 1.54670 6.89864 -0.002608 0.015251 -0.033039 9.63762 3.94716 6.83439 -0.043017 0.007955 0.025289 9.61970 8.76465 6.88653 -0.008715 -0.005544 -0.020579 8.25394 6.39539 6.79429 -0.021510 -0.048073 -0.035129 6.84611 8.76289 6.89071 0.002547 -0.012552 -0.039112 11.00394 6.35664 6.88974 0.000515 0.002813 -0.049619 8.27598 4.06860 9.58504 0.128695 -0.028564 -1.299555 8.32070 5.47115 8.71916 -0.194074 -0.177838 0.200629 5.53788 4.82528 9.55192 0.529779 -0.133089 0.263086 4.74202 6.16813 9.51904 -0.025708 -0.315327 0.023192 7.73466 4.86051 9.27942 0.037294 0.374522 -0.146027 4.71416 5.22608 9.24320 -0.558644 0.541715 -0.023748 8.41583 3.25698 10.92545 0.602026 -0.440470 0.648961 6.39015 4.37661 11.68192 -0.172604 0.346543 0.277811 7.81657 4.49369 11.44867 -0.457510 -0.316826 1.069679 ----------------------------------------------------------------------------------- total drift: -0.000472 -0.000034 0.012085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4628733348 eV energy without entropy= -454.4613298414 energy(sigma->0) = -454.46235884 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.377 0.214 7.203 7.793 7 0.376 0.214 7.203 7.793 8 0.376 0.214 7.202 7.792 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.792 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.838 19 0.366 0.273 7.198 7.837 20 0.366 0.274 7.199 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.838 23 0.366 0.274 7.198 7.838 24 0.366 0.275 7.196 7.837 25 0.366 0.275 7.198 7.839 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.840 28 0.365 0.274 7.198 7.838 29 0.366 0.275 7.197 7.838 30 0.366 0.273 7.197 7.836 31 0.366 0.275 7.198 7.839 32 0.366 0.274 7.196 7.836 33 0.367 0.277 7.193 7.837 34 0.366 0.275 7.200 7.841 35 0.367 0.276 7.194 7.837 36 0.365 0.273 7.198 7.837 37 0.365 0.273 7.198 7.836 38 0.364 0.271 7.199 7.835 39 0.365 0.273 7.198 7.837 40 0.365 0.273 7.198 7.836 41 0.367 0.275 7.198 7.841 42 0.367 0.276 7.198 7.841 43 0.368 0.276 7.199 7.843 44 0.367 0.276 7.199 7.841 45 0.367 0.274 7.202 7.844 46 0.366 0.275 7.198 7.838 47 0.366 0.275 7.193 7.835 48 0.365 0.274 7.199 7.838 49 0.368 0.215 7.217 7.801 50 0.374 0.212 7.207 7.793 51 0.367 0.213 7.209 7.790 52 0.375 0.214 7.204 7.793 53 0.367 0.217 7.211 7.795 54 0.374 0.213 7.206 7.793 55 0.377 0.216 7.208 7.800 56 0.376 0.215 7.201 7.792 57 0.376 0.215 7.202 7.793 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.203 7.792 60 0.377 0.218 7.213 7.808 61 0.377 0.217 7.201 7.794 62 0.386 0.228 7.223 7.837 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.204 7.794 65 1.145 0.776 0.386 2.308 66 1.132 0.651 0.326 2.109 67 1.181 0.655 0.362 2.197 68 1.167 0.617 0.345 2.129 69 0.150 0.637 0.000 0.787 70 0.147 0.639 0.000 0.787 71 0.154 0.628 0.000 0.782 72 0.155 0.625 0.000 0.779 73 0.524 0.692 0.107 1.324 -------------------------------------------------- tot 29.46 21.57 462.41 513.45 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): 5831.346 User time (sec): 4875.599 System time (sec): 955.748 Elapsed time (sec): 5834.380 Maximum memory used (kb): 213000. Average memory used (kb): N/A Minor page faults: 281954 Major page faults: 6 Voluntary context switches: 3308