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 2024.09.23 03:16:14 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 11 2.77 5 2.77 7 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 2.78 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 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 2.78 26 2.79 23 2.79 32 2.81 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 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 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 2.77 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 10 2.77 14 2.78 27 2.79 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 14 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 13 2.77 8 2.77 14 2.77 16 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 2.81 17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 36 2.77 30 2.77 28 2.77 38 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 17 2.77 29 2.77 19 2.78 44 2.78 5 2.79 7 2.79 1 2.80 19 0.495 0.746 0.080- 41 2.76 45 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.78 25 2.78 26 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 24 2.77 27 2.77 17 2.77 36 2.77 28 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 37 2.77 30 2.77 17 2.77 31 2.77 23 2.77 39 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 23 2.77 27 2.77 31 2.77 21 2.77 24 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.244 0.996 0.080- 45 2.74 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 22 2.77 29 2.77 32 2.77 46 2.77 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 31 2.77 29 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 2.78 25 2.78 47 2.78 19 2.78 23 2.78 4 2.79 3 2.79 12 2.80 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 26 2.78 33 2.78 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 17 2.77 30 2.77 40 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 32 2.77 30 2.77 24 2.77 31 2.77 25 2.77 18 2.77 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 31 2.77 21 2.77 17 2.77 29 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 2.75 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 4 2.81 6 2.81 33 0.328 0.328 0.157- 22 2.75 49 2.75 31 2.75 39 2.76 37 2.77 27 2.78 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 2.77 40 2.78 33 2.78 47 2.78 43 2.78 53 2.78 51 2.79 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 2.77 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 35 2.77 20 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 38 2.77 33 2.77 30 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 21 2.77 45 2.77 17 2.77 36 2.77 19 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 21 2.77 46 2.77 38 2.77 22 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 2.79 44 2.79 45 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.74 31 2.75 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 2.82 43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.77 41 2.78 62 2.78 34 2.78 49 2.78 33 2.79 53 2.79 42 2.79 45 2.79 44 0.830 0.327 0.158- 35 2.75 24 2.75 46 2.75 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.79 58 2.80 59 2.82 45 0.327 0.831 0.157- 62 2.74 23 2.74 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 2.75 35 2.76 32 2.76 48 2.77 47 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 43 2.77 40 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.078 0.158- 47 2.76 32 2.76 42 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 2.79 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 2.78 48 2.79 37 2.79 42 2.82 53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 49 2.79 43 2.79 55 2.79 62 2.80 51 2.80 54 0.911 0.911 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 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 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 2.76 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 59 2.77 57 2.77 64 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 0.663 0.411 0.235- 66 2.74 58 2.75 59 2.76 44 2.76 64 2.77 42 2.78 52 2.78 41 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 2.13 61 2.74 45 2.74 41 2.75 64 2.75 63 2.76 43 2.78 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 2.76 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.535 0.426 0.328- 69 1.00 66 1.61 73 2.06 66 0.467 0.569 0.299- 69 1.01 65 1.61 62 2.13 60 2.74 67 0.248 0.504 0.329- 70 0.98 68 1.56 68 0.106 0.643 0.328- 70 0.98 67 1.56 69 0.444 0.510 0.320- 65 1.00 66 1.01 70 0.152 0.546 0.318- 68 0.98 67 0.98 71 0.593 0.337 0.377- 72 0.346 0.455 0.403- 73 0.473 0.463 0.396- 65 2.06 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) 0.660631510 0.662969580 0.000761170 0.411048040 0.912837820 0.000653610 0.410915770 0.663031920 0.000805300 0.160650190 0.912914270 0.000988940 0.910571620 0.412968250 0.000844100 0.910993040 0.162656820 0.001236560 0.660880560 0.412870780 0.000923270 0.160880920 0.162996650 0.000888210 0.910683320 0.912951030 0.001119640 0.910416880 0.663118890 0.000621880 0.660656410 0.912911830 0.000805980 0.160762630 0.662991900 0.000604180 0.660844560 0.162687910 0.001035660 0.411117580 0.412657370 0.000798330 0.410961560 0.162687960 0.000908590 0.160824020 0.412723100 0.000591860 0.744237760 0.745881280 0.079846400 0.744684990 0.495533820 0.079836990 0.494579130 0.746018850 0.079736990 0.994143040 0.495759880 0.079452850 0.494614900 0.995639660 0.080030780 0.244670070 0.245701190 0.079829580 0.244445260 0.996255760 0.079638620 0.994708550 0.245535600 0.080030520 0.494704310 0.495505920 0.079556570 0.244176440 0.745884380 0.079574660 0.244272200 0.495512350 0.079180890 0.994209850 0.745765360 0.079707050 0.744800270 0.245262220 0.080007640 0.744282100 0.995665750 0.080153730 0.494683950 0.245401470 0.079910180 0.994563620 0.995364720 0.080429950 0.327994050 0.327742640 0.156983030 0.077336950 0.578379300 0.156445620 0.077430560 0.328087450 0.157374780 0.827645850 0.578212530 0.157405330 0.577857440 0.078349330 0.157942640 0.577950200 0.828670300 0.157825960 0.327731730 0.078940940 0.157820800 0.827477020 0.829398090 0.157594590 0.578679650 0.578789220 0.156922210 0.579480350 0.327605780 0.156929810 0.327941740 0.578978710 0.156202430 0.829660950 0.327122060 0.157525450 0.326662160 0.831373200 0.156814850 0.077957290 0.078665320 0.158014220 0.077825080 0.828950920 0.157757620 0.828539070 0.078144310 0.158125150 0.411651670 0.410419470 0.234085210 0.411568140 0.160687390 0.237166340 0.159877160 0.410332140 0.234979910 0.661947480 0.160769000 0.236682040 0.160910280 0.662181020 0.234656850 0.911016910 0.911495610 0.237380370 0.909257870 0.662377800 0.235467240 0.661035060 0.911698060 0.237232130 0.161071400 0.160982870 0.237133650 0.911166740 0.411422410 0.236980850 0.911560270 0.161087360 0.237460010 0.663467170 0.411155220 0.235154640 0.411140260 0.912829110 0.237024050 0.411289650 0.666023800 0.233594070 0.161174900 0.912546420 0.237153310 0.661431120 0.662130390 0.237091690 0.534644800 0.425561690 0.327648240 0.466947410 0.569427770 0.299450950 0.247975890 0.503755030 0.329313850 0.106400700 0.643398690 0.328224470 0.444090990 0.510035900 0.320221680 0.151781610 0.546394080 0.318253810 0.592650770 0.337050500 0.377033990 0.346222540 0.455436030 0.402594650 0.473098290 0.463047300 0.395602190 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) 0.66063151 0.66296958 0.00076117 0.41104804 0.91283782 0.00065361 0.41091577 0.66303192 0.00080530 0.16065019 0.91291427 0.00098894 0.91057162 0.41296825 0.00084410 0.91099304 0.16265682 0.00123656 0.66088056 0.41287078 0.00092327 0.16088092 0.16299665 0.00088821 0.91068332 0.91295103 0.00111964 0.91041688 0.66311889 0.00062188 0.66065641 0.91291183 0.00080598 0.16076263 0.66299190 0.00060418 0.66084456 0.16268791 0.00103566 0.41111758 0.41265737 0.00079833 0.41096156 0.16268796 0.00090859 0.16082402 0.41272310 0.00059186 0.74423776 0.74588128 0.07984640 0.74468499 0.49553382 0.07983699 0.49457913 0.74601885 0.07973699 0.99414304 0.49575988 0.07945285 0.49461490 0.99563966 0.08003078 0.24467007 0.24570119 0.07982958 0.24444526 0.99625576 0.07963862 0.99470855 0.24553560 0.08003052 0.49470431 0.49550592 0.07955657 0.24417644 0.74588438 0.07957466 0.24427220 0.49551235 0.07918089 0.99420985 0.74576536 0.07970705 0.74480027 0.24526222 0.08000764 0.74428210 0.99566575 0.08015373 0.49468395 0.24540147 0.07991018 0.99456362 0.99536472 0.08042995 0.32799405 0.32774264 0.15698303 0.07733695 0.57837930 0.15644562 0.07743056 0.32808745 0.15737478 0.82764585 0.57821253 0.15740533 0.57785744 0.07834933 0.15794264 0.57795020 0.82867030 0.15782596 0.32773173 0.07894094 0.15782080 0.82747702 0.82939809 0.15759459 0.57867965 0.57878922 0.15692221 0.57948035 0.32760578 0.15692981 0.32794174 0.57897871 0.15620243 0.82966095 0.32712206 0.15752545 0.32666216 0.83137320 0.15681485 0.07795729 0.07866532 0.15801422 0.07782508 0.82895092 0.15775762 0.82853907 0.07814431 0.15812515 0.41165167 0.41041947 0.23408521 0.41156814 0.16068739 0.23716634 0.15987716 0.41033214 0.23497991 0.66194748 0.16076900 0.23668204 0.16091028 0.66218102 0.23465685 0.91101691 0.91149561 0.23738037 0.90925787 0.66237780 0.23546724 0.66103506 0.91169806 0.23723213 0.16107140 0.16098287 0.23713365 0.91116674 0.41142241 0.23698085 0.91156027 0.16108736 0.23746001 0.66346717 0.41115522 0.23515464 0.41114026 0.91282911 0.23702405 0.41128965 0.66602380 0.23359407 0.16117490 0.91254642 0.23715331 0.66143112 0.66213039 0.23709169 0.53464480 0.42556169 0.32764824 0.46694741 0.56942777 0.29945095 0.24797589 0.50375503 0.32931385 0.10640070 0.64339869 0.32822447 0.44409099 0.51003590 0.32022168 0.15178161 0.54639408 0.31825381 0.59265077 0.33705050 0.37703399 0.34622254 0.45543603 0.40259465 0.47309829 0.46304730 0.39560219 position of ions in cartesian coordinates (Angst): 10.99949310 6.36552658 0.02211382 9.61751826 8.76464559 0.01898895 8.23126547 6.36612514 0.02339591 6.84180636 8.76537963 0.02873109 12.38468420 3.96512970 0.02452314 11.00176773 1.56175538 0.03592505 9.61584429 3.96419384 0.02682322 2.68723418 1.56501827 0.02580464 15.15755177 8.76573258 0.03252824 13.76966599 6.36696019 0.01806711 12.38531134 8.76535620 0.02341566 5.45762100 6.36574089 0.01755289 8.22856912 1.56205390 0.03008842 6.84556431 3.96214478 0.02319341 5.45814179 1.56205438 0.02639673 4.07094924 3.96277588 0.01719496 12.38604396 7.16160629 2.31973050 11.00321392 4.75788603 2.31945711 9.61886653 7.16292717 2.31655187 13.77018330 4.76005655 2.30829692 11.00302340 9.55967048 2.32508718 4.07466445 2.35910893 2.31924183 8.23283317 9.56558598 2.31369399 12.38934745 2.35751901 2.32507963 8.23154868 4.75761815 2.31131023 6.84193175 7.16163605 2.31183579 5.45506879 4.75767988 2.30039582 15.15681670 7.16049328 2.31568204 9.61712410 2.35489414 2.32441491 13.77120308 9.55992098 2.32865917 6.84488163 2.35623116 2.32158346 16.54438029 9.55703063 2.33668403 5.45326162 3.14683290 4.56073564 4.06364325 5.55332993 4.54512258 2.67720093 3.15014361 4.57211692 12.38131783 5.55172868 4.57300447 6.84097266 0.75227395 4.58861462 11.00136729 7.95650808 4.58522479 4.07113371 0.75795431 4.58507488 13.77188043 7.96349598 4.57850293 9.62425155 5.55726579 4.55896867 8.24070618 3.14551883 4.55918947 6.84539607 5.55908518 4.53805732 11.01175177 3.14087438 4.57649425 8.23034554 7.98246008 4.55584960 1.30038182 0.75530794 4.59069419 5.45808616 7.95920247 4.58323934 9.61911808 0.75030544 4.59391698 6.83908002 3.94065750 6.80073992 5.45377683 1.54284583 6.89025418 4.04719733 3.93981899 6.82673311 8.23015970 1.54362941 6.87618410 5.45476291 6.35795519 6.81734744 15.15318220 8.75175831 6.89647227 13.75270796 6.35984458 6.84089123 12.38278092 8.75370215 6.89216554 2.67818273 1.54568289 6.88930446 12.38271295 3.95028726 6.88486525 10.99935633 1.54668616 6.89878600 9.63501166 3.94772183 6.83180944 9.61849241 8.76456196 6.88612031 8.25199597 6.39485179 6.78647112 6.84558461 8.76184770 6.88987563 11.00370629 6.35746907 6.88808542 8.28663257 4.08604607 9.51897160 8.33359275 5.46738148 8.69977232 5.54182411 4.83682228 9.56736159 4.74630180 6.17761597 9.53571247 7.75095012 4.89712828 9.30321212 4.71169524 5.24622267 9.24604075 8.43908162 3.23620266 10.95374675 6.36322088 4.37288564 11.69634557 7.81207220 4.44596552 11.49319774 -------------------------------------------------------------------------------------------------------- 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 4615 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227481E+04 (-0.2538801E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14395.797718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006177 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846907 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -404156.33901596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05191309 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00491237 eigenvalues EBANDS = 2469.16989876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.48107291 eV energy without entropy = 4227.47616054 energy(sigma->0) = 4227.47943545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4332121E+04 (-0.3932453E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14395.797718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006177 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846907 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -404156.33901596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05191309 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00318701 eigenvalues EBANDS = -1862.94903092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.63958213 eV energy without entropy = -104.64276914 energy(sigma->0) = -104.64064447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.3220878E+03 (-0.3013307E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14395.797718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006177 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846907 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -404156.33901596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05191309 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01096404 eigenvalues EBANDS = -2185.04461792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.72739210 eV energy without entropy = -426.73835614 energy(sigma->0) = -426.73104678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8499256E+01 (-0.8398183E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14395.797718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006177 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846907 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -404156.33901596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05191309 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01120748 eigenvalues EBANDS = -2193.54411741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22664816 eV energy without entropy = -435.23785564 energy(sigma->0) = -435.23038399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2898094E+00 (-0.2890685E+00) number of electron 674.0000010 magnetization 69.8698063 augmentation part 188.2998385 magnetization 53.6488058 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14395.797718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99594E+01 rms(broyden)= 0.99590E+01 rms(prec ) = 0.10036E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846907 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -404156.33901596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05191309 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01125728 eigenvalues EBANDS = -2193.83397658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.51645753 eV energy without entropy = -435.52771481 energy(sigma->0) = -435.52020996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4656219E+02 (-0.1111041E+02) number of electron 674.0000010 magnetization 67.2448137 augmentation part 199.4256493 magnetization 50.5215910 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.891077 electrons x Angstroem Tr[quadrupol] -14382.255549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023229 eV added-field ion interaction 7.550563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73676E+01 rms(broyden)= 0.73670E+01 rms(prec ) = 0.79430E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8879 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.17962655 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403309.79018520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.73245280 PAW double counting = 52073.47851820 -50365.58819317 entropy T*S EENTRO = 0.00544107 eigenvalues EBANDS = -2916.05489683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.95426471 eV energy without entropy = -388.95970578 energy(sigma->0) = -388.95607840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11400 total energy-change (2. order) :-0.4348329E+03 (-0.4636616E+02) number of electron 674.0000009 magnetization 65.7529227 augmentation part 181.0444661 magnetization 46.6442990 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.585410 electrons x Angstroem Tr[quadrupol] -14388.118289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.268745 eV added-field ion interaction -330.880205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15554E+02 rms(broyden)= 0.15554E+02 rms(prec ) = 0.20882E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5850 1.0379 0.1321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1021.50334273 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -404088.26918930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.48407791 PAW double counting = 55836.76624931 -54160.56754630 entropy T*S EENTRO = -0.00167953 eigenvalues EBANDS = -2193.78537105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -823.78714437 eV energy without entropy = -823.78546484 energy(sigma->0) = -823.78658452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9984 total energy-change (2. order) : 0.3273534E+03 (-0.1103934E+02) number of electron 674.0000010 magnetization 62.8469578 augmentation part 195.4479373 magnetization 51.0343256 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.907977 electrons x Angstroem Tr[quadrupol] -14396.770689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.106501 eV added-field ion interaction 84.479790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91787E+01 rms(broyden)= 0.91784E+01 rms(prec ) = 0.10253E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6145 1.3677 0.3155 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.02558152 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403870.83683667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.24367668 PAW double counting = 57798.66162699 -56146.74824435 entropy T*S EENTRO = -0.00715549 eigenvalues EBANDS = -2475.85535210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.43373157 eV energy without entropy = -496.42657608 energy(sigma->0) = -496.43134641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.6109907E+02 (-0.6610539E+01) number of electron 674.0000010 magnetization 60.1884991 augmentation part 199.1410743 magnetization 49.9494769 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.815950 electrons x Angstroem Tr[quadrupol] -14375.136293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019478 eV added-field ion interaction -28.824447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65007E+01 rms(broyden)= 0.65004E+01 rms(prec ) = 0.89666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.6741 0.6781 0.3603 0.1179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.80836755 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403249.31208362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.94018796 PAW double counting = 60622.81277177 -59001.46862702 entropy T*S EENTRO = -0.01422633 eigenvalues EBANDS = -2897.18402723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.33466505 eV energy without entropy = -435.32043872 energy(sigma->0) = -435.32992294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) : 0.5993173E+02 (-0.3806377E+01) number of electron 674.0000010 magnetization 57.8739857 augmentation part 199.7130563 magnetization 41.7854581 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.183508 electrons x Angstroem Tr[quadrupol] -14408.624418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.139482 eV added-field ion interaction -57.590765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28843E+01 rms(broyden)= 0.28842E+01 rms(prec ) = 0.40931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7209 1.7432 0.7032 0.7032 0.3347 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.92204552 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403988.05473670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.68134551 PAW double counting = 60993.98871636 -59366.13327367 entropy T*S EENTRO = 0.00100285 eigenvalues EBANDS = -2079.89100472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.40293298 eV energy without entropy = -375.40393583 energy(sigma->0) = -375.40326726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.1126390E+02 (-0.1788853E+01) number of electron 674.0000010 magnetization 56.3212906 augmentation part 200.6777974 magnetization 41.0969816 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.388042 electrons x Angstroem Tr[quadrupol] -14412.717881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004405 eV added-field ion interaction -17.181397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44453E+01 rms(broyden)= 0.44448E+01 rms(prec ) = 0.59310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7225 2.1609 0.7411 0.5080 0.5080 0.2967 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.46649008 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -404007.24126386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50228064 PAW double counting = 61570.90524211 -59946.51484970 entropy T*S EENTRO = -0.01777463 eigenvalues EBANDS = -2106.84993319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.66683669 eV energy without entropy = -386.64906206 energy(sigma->0) = -386.66091181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9931 total energy-change (2. order) : 0.1549216E+02 (-0.4715926E+00) number of electron 674.0000010 magnetization 55.2146150 augmentation part 200.8402865 magnetization 39.9767328 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.259695 electrons x Angstroem Tr[quadrupol] -14407.208140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001973 eV added-field ion interaction -11.498577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22074E+01 rms(broyden)= 0.22073E+01 rms(prec ) = 0.26613E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6750 2.0718 0.5399 0.5399 0.5837 0.5837 0.1203 0.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.15174203 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403910.99031324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32242404 PAW double counting = 62285.29208464 -60669.12914656 entropy T*S EENTRO = -0.01165543 eigenvalues EBANDS = -2184.89278474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.17467739 eV energy without entropy = -371.16302196 energy(sigma->0) = -371.17079225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10136 total energy-change (2. order) : 0.3930323E+00 (-0.1617756E+00) number of electron 674.0000010 magnetization 54.2331415 augmentation part 201.0166411 magnetization 38.3965188 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.071470 electrons x Angstroem Tr[quadrupol] -14401.481787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 2.098280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14355E+01 rms(broyden)= 0.14354E+01 rms(prec ) = 0.16388E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6455 2.0715 0.6305 0.6305 0.5233 0.5233 0.1203 0.2791 0.3858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.75042274 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403790.96689126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55800940 PAW double counting = 62180.85792940 -60563.49060792 entropy T*S EENTRO = -0.01480637 eigenvalues EBANDS = -2318.55867296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.78164511 eV energy without entropy = -370.76683874 energy(sigma->0) = -370.77670966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) :-0.3320669E+01 (-0.1145180E+00) number of electron 674.0000010 magnetization 51.5904885 augmentation part 200.9938101 magnetization 35.6949174 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.200371 electrons x Angstroem Tr[quadrupol] -14398.393337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001175 eV added-field ion interaction 6.480508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12530E+01 rms(broyden)= 0.12530E+01 rms(prec ) = 0.13375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6874 2.1573 0.9155 0.9155 0.6069 0.4829 0.4829 0.1203 0.2948 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.13162626 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403726.29568036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.66091041 PAW double counting = 62170.14618278 -60552.20648600 entropy T*S EENTRO = -0.01148016 eigenvalues EBANDS = -2388.61035893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.10231414 eV energy without entropy = -374.09083397 energy(sigma->0) = -374.09848741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10953 total energy-change (2. order) :-0.8258292E+01 (-0.2018239E+00) number of electron 674.0000010 magnetization 49.2079966 augmentation part 201.0446107 magnetization 33.6048647 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.378084 electrons x Angstroem Tr[quadrupol] -14392.761743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004182 eV added-field ion interaction 22.380804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14658E+01 rms(broyden)= 0.14657E+01 rms(prec ) = 0.17839E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7182 2.2453 1.0298 1.0298 0.7299 0.5581 0.5581 0.4298 0.1203 0.2750 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.02891478 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403623.25750327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.23121860 PAW double counting = 62349.79782530 -60732.61369204 entropy T*S EENTRO = -0.00783382 eigenvalues EBANDS = -2509.62250798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36060657 eV energy without entropy = -382.35277274 energy(sigma->0) = -382.35799529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10861 total energy-change (2. order) :-0.4283930E+01 (-0.1694407E+00) number of electron 674.0000010 magnetization 47.3156514 augmentation part 200.5808804 magnetization 32.1746110 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.438350 electrons x Angstroem Tr[quadrupol] -14392.628892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005621 eV added-field ion interaction 18.101034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14019E+01 rms(broyden)= 0.14019E+01 rms(prec ) = 0.17642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7091 2.1842 1.0169 0.9937 0.9937 0.6128 0.6128 0.1203 0.4069 0.3638 0.2962 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.74770520 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403656.34952147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96056574 PAW double counting = 62384.54249070 -60765.73285294 entropy T*S EENTRO = -0.00977720 eigenvalues EBANDS = -2475.88611822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.64453633 eV energy without entropy = -386.63475913 energy(sigma->0) = -386.64127726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10686 total energy-change (2. order) :-0.2338698E+01 (-0.1121109E+00) number of electron 674.0000010 magnetization 44.8964736 augmentation part 200.2914800 magnetization 29.7669576 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.387171 electrons x Angstroem Tr[quadrupol] -14393.684531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004385 eV added-field ion interaction 12.522126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10452E+01 rms(broyden)= 0.10452E+01 rms(prec ) = 0.13048E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7289 1.9412 1.9412 0.8291 0.8291 0.6875 0.6875 0.4953 0.4953 0.1203 0.2887 0.2371 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.17003314 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403693.92787387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.27592022 PAW double counting = 62301.15236061 -60680.49699918 entropy T*S EENTRO = -0.00750141 eigenvalues EBANDS = -2435.23214521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98323383 eV energy without entropy = -388.97573243 energy(sigma->0) = -388.98073336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.3692877E+01 (-0.1125810E+00) number of electron 674.0000010 magnetization 42.6213753 augmentation part 200.2519698 magnetization 28.5372223 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.437515 electrons x Angstroem Tr[quadrupol] -14393.550777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005600 eV added-field ion interaction 21.982674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75305E+00 rms(broyden)= 0.75303E+00 rms(prec ) = 0.87735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 2.3201 1.8303 1.0101 0.7256 0.7256 0.7790 0.4910 0.4910 0.1203 0.3157 0.2575 0.2575 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.62936640 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403685.74872533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.45151901 PAW double counting = 62200.49250054 -60578.95523496 entropy T*S EENTRO = -0.01044414 eigenvalues EBANDS = -2454.61806466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.67611127 eV energy without entropy = -392.66566714 energy(sigma->0) = -392.67262990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10750 total energy-change (2. order) :-0.2872162E+01 (-0.6726064E-01) number of electron 674.0000010 magnetization 40.5727456 augmentation part 200.3834511 magnetization 27.4538208 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.599443 electrons x Angstroem Tr[quadrupol] -14392.185535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010512 eV added-field ion interaction 35.484237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72470E+00 rms(broyden)= 0.72469E+00 rms(prec ) = 0.83926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7324 2.3280 1.9768 0.8019 0.8019 0.8870 0.8870 0.5158 0.5158 0.1203 0.3640 0.3330 0.2911 0.2369 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.12601757 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403643.73430827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.21435694 PAW double counting = 62189.53182209 -60568.63112817 entropy T*S EENTRO = -0.01244706 eigenvalues EBANDS = -2510.12555786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.54827290 eV energy without entropy = -395.53582584 energy(sigma->0) = -395.54412388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.2568814E+01 (-0.5024737E-01) number of electron 674.0000010 magnetization 38.0702864 augmentation part 200.4792331 magnetization 25.8036402 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.711111 electrons x Angstroem Tr[quadrupol] -14391.111453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014794 eV added-field ion interaction 42.094442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71904E+00 rms(broyden)= 0.71904E+00 rms(prec ) = 0.81805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7424 2.2455 2.2455 0.9264 0.9264 0.8527 0.8527 0.5499 0.5499 0.4372 0.4372 0.1203 0.2975 0.2671 0.2351 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.73194074 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403613.48219313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.24630134 PAW double counting = 62119.32519849 -60498.16671086 entropy T*S EENTRO = -0.01354955 eigenvalues EBANDS = -2547.84104531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.11708641 eV energy without entropy = -398.10353686 energy(sigma->0) = -398.11256989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.2235955E+01 (-0.6202305E-01) number of electron 674.0000010 magnetization 33.2457242 augmentation part 200.5013555 magnetization 21.9290262 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.796129 electrons x Angstroem Tr[quadrupol] -14390.276293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018543 eV added-field ion interaction 44.751761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69714E+00 rms(broyden)= 0.69713E+00 rms(prec ) = 0.78003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8244 3.0942 2.2373 1.3335 1.3335 0.7287 0.7287 0.6511 0.6511 0.5302 0.5302 0.1203 0.3237 0.2800 0.2406 0.1934 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.38551085 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403592.53361706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.74279956 PAW double counting = 62030.26842069 -60408.49276745 entropy T*S EENTRO = -0.01364832 eigenvalues EBANDS = -2572.79271146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.35304133 eV energy without entropy = -400.33939301 energy(sigma->0) = -400.34849189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12689 total energy-change (2. order) :-0.3580074E+01 (-0.1604509E+00) number of electron 674.0000010 magnetization 28.6058084 augmentation part 200.4145459 magnetization 18.9047071 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.862590 electrons x Angstroem Tr[quadrupol] -14389.867621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021768 eV added-field ion interaction 48.487629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66932E+00 rms(broyden)= 0.66931E+00 rms(prec ) = 0.72371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8939 4.3868 2.1583 1.4908 1.4908 0.7478 0.7478 0.7025 0.7025 0.5262 0.5262 0.1203 0.3809 0.3002 0.2810 0.2416 0.1933 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.11815405 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403579.35691014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.28389958 PAW double counting = 61898.72606078 -60275.93180767 entropy T*S EENTRO = -0.01511281 eigenvalues EBANDS = -2591.84037080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.93311515 eV energy without entropy = -403.91800234 energy(sigma->0) = -403.92807755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12401 total energy-change (2. order) :-0.3218854E+01 (-0.1223344E+00) number of electron 674.0000010 magnetization 24.7272689 augmentation part 200.2559461 magnetization 16.8164901 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.796070 electrons x Angstroem Tr[quadrupol] -14389.938363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018540 eV added-field ion interaction 32.872550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59737E+00 rms(broyden)= 0.59736E+00 rms(prec ) = 0.63276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9520 5.5888 2.2657 1.5891 1.5891 0.7714 0.7714 0.7087 0.7087 0.5330 0.5330 0.4619 0.1203 0.3131 0.2851 0.2688 0.2388 0.1933 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.50630204 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403592.23422609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.81199518 PAW double counting = 61813.68561235 -60190.27331343 entropy T*S EENTRO = -0.02239998 eigenvalues EBANDS = -2564.70891071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.15196877 eV energy without entropy = -407.12956879 energy(sigma->0) = -407.14450211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11943 total energy-change (2. order) :-0.2535532E+01 (-0.7929042E-01) number of electron 674.0000010 magnetization 22.6298537 augmentation part 200.1374440 magnetization 16.5017166 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.634170 electrons x Angstroem Tr[quadrupol] -14391.416763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011766 eV added-field ion interaction 28.079242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55232E+00 rms(broyden)= 0.55231E+00 rms(prec ) = 0.56997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9414 6.0393 2.3218 1.6132 1.6132 0.7792 0.7792 0.7049 0.7049 0.5357 0.5357 0.4250 0.1203 0.3021 0.3021 0.2773 0.2335 0.2107 0.1984 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.71976921 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403614.09669667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.76100364 PAW double counting = 61716.14978818 -60092.12559045 entropy T*S EENTRO = -0.02739368 eigenvalues EBANDS = -2539.15135303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.68750094 eV energy without entropy = -409.66010726 energy(sigma->0) = -409.67836971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11030 total energy-change (2. order) :-0.1153909E+01 (-0.1928545E-01) number of electron 674.0000010 magnetization 22.4325300 augmentation part 200.1059056 magnetization 17.2636730 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.539402 electrons x Angstroem Tr[quadrupol] -14392.145293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008512 eV added-field ion interaction 20.664432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53398E+00 rms(broyden)= 0.53398E+00 rms(prec ) = 0.54366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 6.0673 2.3254 1.6171 1.6171 0.7794 0.7794 0.7043 0.7043 0.5357 0.5357 0.4193 0.1203 0.2959 0.2959 0.2756 0.2337 0.1934 0.1934 0.1832 0.0800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.30821237 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403626.28330530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.76577907 PAW double counting = 61663.52752862 -60039.25720418 entropy T*S EENTRO = -0.02799819 eigenvalues EBANDS = -2519.95739377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84140952 eV energy without entropy = -410.81341132 energy(sigma->0) = -410.83207678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) :-0.2534226E+00 (-0.1682781E-02) number of electron 674.0000010 magnetization 21.7253221 augmentation part 200.1013203 magnetization 16.6639143 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.524222 electrons x Angstroem Tr[quadrupol] -14392.222430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008040 eV added-field ion interaction 18.518796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53433E+00 rms(broyden)= 0.53433E+00 rms(prec ) = 0.54446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8798 5.9304 2.3040 1.6041 1.6041 0.7801 0.7801 0.4455 0.7122 0.7122 0.5360 0.5360 0.1203 0.3819 0.3435 0.3435 0.2733 0.2624 0.2450 0.1983 0.1923 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.16304892 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403627.92480780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52072092 PAW double counting = 61660.61625799 -60036.34191261 entropy T*S EENTRO = -0.02760264 eigenvalues EBANDS = -2516.18350877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.09483213 eV energy without entropy = -411.06722949 energy(sigma->0) = -411.08563125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10468 total energy-change (2. order) :-0.1868920E+00 (-0.1477840E-02) number of electron 674.0000010 magnetization 23.6465312 augmentation part 200.0899558 magnetization 18.9373059 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.494735 electrons x Angstroem Tr[quadrupol] -14392.571153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007161 eV added-field ion interaction 17.477116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53960E+00 rms(broyden)= 0.53960E+00 rms(prec ) = 0.54884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 5.6588 2.0764 2.2950 1.5633 1.5633 0.7958 0.7958 0.7034 0.7034 0.5391 0.5391 0.5664 0.5664 0.1203 0.3725 0.3035 0.2768 0.2611 0.2387 0.1929 0.1953 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.12224812 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403632.80223212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35474921 PAW double counting = 61649.79793222 -60025.46264533 entropy T*S EENTRO = -0.02710308 eigenvalues EBANDS = -2510.34764504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28172415 eV energy without entropy = -411.25462107 energy(sigma->0) = -411.27268979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11310 total energy-change (2. order) : 0.2941486E+00 (-0.4124782E-02) number of electron 674.0000010 magnetization 27.4351354 augmentation part 200.1224195 magnetization 21.6819295 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.565631 electrons x Angstroem Tr[quadrupol] -14391.726171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009360 eV added-field ion interaction 19.981635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52080E+00 rms(broyden)= 0.52080E+00 rms(prec ) = 0.52908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9738 5.5493 3.5125 2.3376 1.5546 1.5546 0.8100 0.8100 0.6533 0.6533 0.6740 0.6740 0.5270 0.5270 0.4638 0.1203 0.3328 0.3183 0.2785 0.2591 0.2394 0.1928 0.1956 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.62456720 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403621.33405282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.65275421 PAW double counting = 61664.95513189 -60040.71097270 entropy T*S EENTRO = -0.02880139 eigenvalues EBANDS = -2524.22917383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.98757557 eV energy without entropy = -410.95877418 energy(sigma->0) = -410.97797510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13577 total energy-change (2. order) : 0.3895370E+00 (-0.1398210E-01) number of electron 674.0000010 magnetization 30.5637826 augmentation part 200.1549212 magnetization 22.7055689 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.668864 electrons x Angstroem Tr[quadrupol] -14390.451302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013088 eV added-field ion interaction 23.628470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47775E+00 rms(broyden)= 0.47774E+00 rms(prec ) = 0.48594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0746 5.9842 5.5245 2.3950 1.5542 1.5542 0.9079 0.9079 0.7683 0.7683 0.6802 0.6802 0.5341 0.5341 0.5692 0.1203 0.3767 0.3220 0.2904 0.2747 0.2573 0.2385 0.1928 0.1954 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.26767454 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403605.67784063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20143002 PAW double counting = 61677.06469567 -60052.75508651 entropy T*S EENTRO = -0.01934113 eigenvalues EBANDS = -2543.76254242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59803859 eV energy without entropy = -410.57869746 energy(sigma->0) = -410.59159154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13787 total energy-change (2. order) :-0.4716676E+00 (-0.9871279E-02) number of electron 674.0000010 magnetization 33.7274968 augmentation part 200.1374557 magnetization 24.5639990 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.707439 electrons x Angstroem Tr[quadrupol] -14389.864726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014642 eV added-field ion interaction 24.991164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53903E+00 rms(broyden)= 0.53902E+00 rms(prec ) = 0.55958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1182 7.2790 5.9429 2.4442 1.5516 1.5516 0.9882 0.9882 0.7706 0.7706 0.6842 0.6842 0.5349 0.5349 0.5490 0.1203 0.3878 0.3489 0.2993 0.2702 0.2660 0.2380 0.1928 0.1955 0.2034 0.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.62881482 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403600.88616493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11179910 PAW double counting = 61689.48027236 -60065.07586167 entropy T*S EENTRO = -0.01204236 eigenvalues EBANDS = -2550.39949538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06970621 eV energy without entropy = -411.05766384 energy(sigma->0) = -411.06569209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12262 total energy-change (2. order) : 0.1360087E+00 (-0.5424603E-02) number of electron 674.0000010 magnetization 28.1573810 augmentation part 200.1301596 magnetization 18.1449086 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.765074 electrons x Angstroem Tr[quadrupol] -14388.876015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017124 eV added-field ion interaction 27.027184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61354E+00 rms(broyden)= 0.61354E+00 rms(prec ) = 0.62786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0189 6.3996 5.0161 2.3906 1.5606 1.5606 0.9475 0.9475 0.7745 0.7745 0.6852 0.6852 0.5346 0.5346 0.5702 0.4101 0.3993 0.1203 0.3404 0.3015 0.2738 0.2624 0.2383 0.1928 0.1954 0.2158 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.66235177 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403588.16768599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.54383502 PAW double counting = 61709.88118251 -60085.50738335 entropy T*S EENTRO = -0.01138291 eigenvalues EBANDS = -2565.41758639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93369748 eV energy without entropy = -410.92231457 energy(sigma->0) = -410.92990318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13467 total energy-change (2. order) :-0.6519506E+00 (-0.1313313E-01) number of electron 674.0000010 magnetization 18.9619656 augmentation part 200.1104337 magnetization 10.5465836 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.603015 electrons x Angstroem Tr[quadrupol] -14391.286601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010638 eV added-field ion interaction 21.302253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51435E+00 rms(broyden)= 0.51434E+00 rms(prec ) = 0.54409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0312 8.0824 2.2357 2.2357 2.3328 1.6317 1.6317 0.9915 0.9915 0.7819 0.7819 0.6614 0.6614 0.5350 0.5350 0.6086 0.5360 0.3748 0.1203 0.3078 0.2830 0.2830 0.2520 0.2391 0.1928 0.1955 0.2003 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.94390739 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403622.31949170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55113887 PAW double counting = 61673.72618229 -60049.28211220 entropy T*S EENTRO = -0.01332550 eigenvalues EBANDS = -2525.27491910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58564808 eV energy without entropy = -411.57232259 energy(sigma->0) = -411.58120625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16079 total energy-change (2. order) :-0.1016978E+01 (-0.5699188E-01) number of electron 674.0000010 magnetization 9.0351740 augmentation part 199.9896300 magnetization 4.9059321 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.273356 electrons x Angstroem Tr[quadrupol] -14396.587184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002186 eV added-field ion interaction 19.443772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61279E+00 rms(broyden)= 0.61276E+00 rms(prec ) = 0.67167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 11.3418 2.4896 2.4896 2.3185 1.7898 1.7898 1.0657 1.0657 0.7869 0.7869 0.6716 0.6716 0.5329 0.5329 0.5952 0.5952 0.4192 0.1203 0.3244 0.3125 0.2798 0.2549 0.2549 0.2388 0.1597 0.1955 0.1929 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.09387872 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403692.47918541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.39505791 PAW double counting = 61618.30982039 -59993.92519377 entropy T*S EENTRO = -0.02224227 eigenvalues EBANDS = -2453.05773301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.60262558 eV energy without entropy = -412.58038331 energy(sigma->0) = -412.59521149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15787 total energy-change (2. order) :-0.8254435E+00 (-0.4470398E-01) number of electron 674.0000010 magnetization 3.2168774 augmentation part 199.9468094 magnetization 1.9223207 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.212296 electrons x Angstroem Tr[quadrupol] -14400.893380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001319 eV added-field ion interaction -9.399865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44446E+00 rms(broyden)= 0.44443E+00 rms(prec ) = 0.46182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2332 14.3130 2.3931 2.3931 2.2558 1.8155 1.8155 1.1281 1.1281 0.7868 0.7868 0.6727 0.6727 0.6748 0.5317 0.5317 0.5189 0.5189 0.1203 0.3278 0.3278 0.2865 0.2715 0.2715 0.2395 0.2457 0.1597 0.1954 0.1928 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.25110891 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403752.97946148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45166231 PAW double counting = 61544.33272103 -59920.28092161 entropy T*S EENTRO = 0.01434071 eigenvalues EBANDS = -2363.30049082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42806911 eV energy without entropy = -413.44240981 energy(sigma->0) = -413.43284934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14041 total energy-change (2. order) :-0.9406995E+00 (-0.1306567E-01) number of electron 674.0000010 magnetization 3.2115189 augmentation part 200.0022503 magnetization 2.7758315 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.344851 electrons x Angstroem Tr[quadrupol] -14402.746443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003479 eV added-field ion interaction -22.471409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40231E+00 rms(broyden)= 0.40230E+00 rms(prec ) = 0.43136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2072 14.4307 2.3871 2.3871 2.1908 1.8096 1.8096 1.1551 1.1551 0.7863 0.7863 0.6750 0.6750 0.6940 0.5303 0.5303 0.4668 0.4668 0.3841 0.3841 0.1203 0.3240 0.3107 0.2801 0.2385 0.2511 0.2511 0.1597 0.1955 0.1928 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.17740424 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403774.45461434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45225614 PAW double counting = 61521.85748181 -59898.22997274 entropy T*S EENTRO = 0.00428391 eigenvalues EBANDS = -2328.25857954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36876865 eV energy without entropy = -414.37305256 energy(sigma->0) = -414.37019662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10593 total energy-change (2. order) :-0.1343901E+00 (-0.1189119E-02) number of electron 674.0000010 magnetization 3.8573836 augmentation part 200.0196798 magnetization 3.4713477 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.310958 electrons x Angstroem Tr[quadrupol] -14402.521320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002829 eV added-field ion interaction -23.973948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37325E+00 rms(broyden)= 0.37325E+00 rms(prec ) = 0.41003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2332 15.1397 2.4130 2.4130 1.9926 1.9926 2.0075 1.2287 1.2287 0.7956 0.7956 0.7493 0.7493 0.7239 0.6386 0.6386 0.5344 0.5344 0.5046 0.4085 0.1203 0.3315 0.3061 0.2797 0.2565 0.2565 0.2388 0.1597 0.2136 0.1954 0.1928 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.67551608 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403770.39326626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28809942 PAW double counting = 61545.87109768 -59922.51224276 entropy T*S EENTRO = 0.00266192 eigenvalues EBANDS = -2330.51799674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50315879 eV energy without entropy = -414.50582071 energy(sigma->0) = -414.50404609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.4189837E+00 (-0.2286552E-02) number of electron 674.0000010 magnetization 3.8295595 augmentation part 200.0419310 magnetization 3.3469029 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.305328 electrons x Angstroem Tr[quadrupol] -14402.294495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002727 eV added-field ion interaction -25.361907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34089E+00 rms(broyden)= 0.34089E+00 rms(prec ) = 0.37625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 17.6948 2.5038 2.5038 2.2782 2.2782 1.6756 1.3121 1.3121 0.8955 0.8955 0.7923 0.7923 0.7189 0.6291 0.6291 0.5334 0.5334 0.5149 0.4322 0.1203 0.3554 0.3142 0.3040 0.2767 0.2618 0.2393 0.2451 0.1954 0.1928 0.1889 0.1597 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.28765821 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403764.05925419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80694041 PAW double counting = 61594.30946769 -59971.46352290 entropy T*S EENTRO = 0.00350758 eigenvalues EBANDS = -2334.88991117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92214251 eV energy without entropy = -414.92565009 energy(sigma->0) = -414.92331170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12474 total energy-change (2. order) :-0.5425105E+00 (-0.4993535E-02) number of electron 674.0000010 magnetization 3.1896054 augmentation part 200.0696456 magnetization 2.6819851 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.406967 electrons x Angstroem Tr[quadrupol] -14402.714649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004845 eV added-field ion interaction -33.804521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26255E+00 rms(broyden)= 0.26255E+00 rms(prec ) = 0.28987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 19.4600 2.5529 2.5529 2.2320 2.2320 1.5276 1.4129 1.4129 1.0161 1.0161 0.7860 0.7860 0.6233 0.6233 0.5319 0.5319 0.6434 0.5629 0.5629 0.1203 0.3796 0.3371 0.3079 0.2831 0.2831 0.2549 0.2391 0.2440 0.1954 0.1928 0.1890 0.1597 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.84292584 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403764.41685045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11615042 PAW double counting = 61649.54623401 -60027.51496325 entropy T*S EENTRO = 0.00117304 eigenvalues EBANDS = -2325.12229449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46465301 eV energy without entropy = -415.46582605 energy(sigma->0) = -415.46504402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10956 total energy-change (2. order) :-0.2030275E+00 (-0.1586441E-02) number of electron 674.0000010 magnetization 3.0494741 augmentation part 200.0754552 magnetization 2.6223202 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.429414 electrons x Angstroem Tr[quadrupol] -14403.038609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005395 eV added-field ion interaction -35.669041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22669E+00 rms(broyden)= 0.22669E+00 rms(prec ) = 0.26016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 20.1259 2.4963 2.4963 2.2702 2.2702 1.5572 1.5572 1.4540 1.0898 1.0898 0.7845 0.7845 0.6238 0.6238 0.5331 0.5331 0.6201 0.6201 0.5839 0.4256 0.3970 0.1203 0.3432 0.3009 0.2815 0.2733 0.2582 0.2402 0.2402 0.1954 0.1928 0.1890 0.1597 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.97785709 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403764.74236242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84153929 PAW double counting = 61639.59689408 -60017.67947839 entropy T*S EENTRO = 0.00171792 eigenvalues EBANDS = -2322.74681999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66768055 eV energy without entropy = -415.66939847 energy(sigma->0) = -415.66825319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.2223174E+00 (-0.9914668E-03) number of electron 674.0000010 magnetization 2.2784986 augmentation part 200.0783554 magnetization 1.8590382 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.431039 electrons x Angstroem Tr[quadrupol] -14403.032749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005436 eV added-field ion interaction -34.517944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18021E+00 rms(broyden)= 0.18021E+00 rms(prec ) = 0.20484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 21.0581 2.3675 2.3675 2.3690 2.3690 1.6381 1.6381 1.5821 1.1345 1.1345 0.7882 0.7882 0.6932 0.6932 0.6248 0.6248 0.5342 0.5342 0.6061 0.5052 0.4021 0.1203 0.3481 0.3179 0.3013 0.2763 0.2763 0.2545 0.2393 0.2404 0.1954 0.1928 0.1890 0.1597 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.12891295 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403758.63921652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53669334 PAW double counting = 61646.43041554 -60024.69154529 entropy T*S EENTRO = 0.00202471 eigenvalues EBANDS = -2329.74025454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88999794 eV energy without entropy = -415.89202265 energy(sigma->0) = -415.89067284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.1558808E+00 (-0.1209826E-02) number of electron 674.0000010 magnetization 1.8150368 augmentation part 200.0851003 magnetization 1.5426324 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.445983 electrons x Angstroem Tr[quadrupol] -14403.055176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005819 eV added-field ion interaction -34.383995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13368E+00 rms(broyden)= 0.13368E+00 rms(prec ) = 0.15057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 21.3870 2.3056 2.3056 2.3738 2.3738 1.7187 1.7187 1.7097 1.1607 1.1607 0.7919 0.7919 0.7498 0.7498 0.6467 0.6467 0.5333 0.5333 0.5480 0.5480 0.5400 0.1203 0.3762 0.3342 0.3095 0.2934 0.2750 0.2742 0.2549 0.2397 0.2400 0.1954 0.1928 0.1890 0.1597 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.26247848 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403749.11931119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27586013 PAW double counting = 61653.50543239 -60031.94673305 entropy T*S EENTRO = -0.00010573 eigenvalues EBANDS = -2339.10647164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04587875 eV energy without entropy = -416.04577303 energy(sigma->0) = -416.04584351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10903 total energy-change (2. order) :-0.1293036E+00 (-0.8604269E-03) number of electron 674.0000010 magnetization 1.2920662 augmentation part 200.0981857 magnetization 1.1071184 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.436416 electrons x Angstroem Tr[quadrupol] -14402.876755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005572 eV added-field ion interaction -31.042188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10167E+00 rms(broyden)= 0.10167E+00 rms(prec ) = 0.11311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 21.8177 2.6302 2.2682 2.2682 2.1509 2.1509 1.6304 1.6304 1.2457 1.2457 0.9151 0.9151 0.7886 0.7886 0.6447 0.6447 0.5331 0.5331 0.6157 0.6157 0.5346 0.1203 0.3689 0.3534 0.3534 0.2985 0.2985 0.2733 0.2733 0.2544 0.2394 0.2399 0.1954 0.1928 0.1890 0.1597 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.60453257 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403734.61616013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05395147 PAW double counting = 61663.35170323 -60041.93844432 entropy T*S EENTRO = -0.00109374 eigenvalues EBANDS = -2356.71264330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17518237 eV energy without entropy = -416.17408863 energy(sigma->0) = -416.17481779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11552 total energy-change (2. order) :-0.1245547E+00 (-0.1148796E-02) number of electron 674.0000010 magnetization 0.9582281 augmentation part 200.1258181 magnetization 0.8650785 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.383815 electrons x Angstroem Tr[quadrupol] -14402.266882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004310 eV added-field ion interaction -25.010389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81030E-01 rms(broyden)= 0.81028E-01 rms(prec ) = 0.93866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 22.3290 2.2750 2.2750 2.7341 2.5579 2.5579 1.5101 1.5101 1.1165 1.1165 1.1541 1.1541 0.7871 0.7871 0.6371 0.6371 0.6622 0.6622 0.5334 0.5334 0.5764 0.4747 0.3927 0.1203 0.3525 0.3163 0.3037 0.2772 0.2772 0.2603 0.2519 0.2398 0.2398 0.1954 0.1928 0.1890 0.1597 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.63759353 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403709.14177225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80804940 PAW double counting = 61674.78618405 -60053.51903848 entropy T*S EENTRO = -0.00206966 eigenvalues EBANDS = -2387.95165553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29973708 eV energy without entropy = -416.29766742 energy(sigma->0) = -416.29904719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.6164423E-01 (-0.7153179E-03) number of electron 674.0000010 magnetization 1.0202722 augmentation part 200.1479527 magnetization 0.9764211 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.326526 electrons x Angstroem Tr[quadrupol] -14401.510808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003119 eV added-field ion interaction -19.328824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70660E-01 rms(broyden)= 0.70658E-01 rms(prec ) = 0.84125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 22.4067 3.2381 3.2381 2.2771 2.2771 1.9460 1.6479 1.6479 1.1665 1.1665 1.0883 1.0883 0.7879 0.7879 0.7331 0.7331 0.6361 0.6361 0.5334 0.5334 0.6410 0.5327 0.1203 0.4050 0.3795 0.3416 0.3040 0.3040 0.2762 0.2762 0.2557 0.2485 0.2391 0.2405 0.1954 0.1928 0.1890 0.1597 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.32034937 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403685.11976734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65893641 PAW double counting = 61683.06908360 -60061.87060351 entropy T*S EENTRO = -0.00209835 eigenvalues EBANDS = -2417.50025335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36138131 eV energy without entropy = -416.35928296 energy(sigma->0) = -416.36068186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.9141786E-01 (-0.6842579E-03) number of electron 674.0000010 magnetization 1.2540707 augmentation part 200.1687755 magnetization 1.1710454 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.244022 electrons x Angstroem Tr[quadrupol] -14400.342935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001742 eV added-field ion interaction -12.260755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53751E-01 rms(broyden)= 0.53748E-01 rms(prec ) = 0.62224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 22.2109 3.6143 3.6143 2.2725 2.2725 1.9088 1.9088 1.4592 1.2741 1.2741 1.0893 1.0893 0.7883 0.7883 0.8511 0.8511 0.6398 0.6398 0.5334 0.5334 0.6150 0.6150 0.4914 0.1203 0.3871 0.3652 0.3365 0.3005 0.3005 0.2753 0.2753 0.2557 0.2441 0.2389 0.2413 0.1954 0.1928 0.1890 0.1597 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.38979565 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403655.89426792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49750563 PAW double counting = 61693.40291554 -60072.23464277 entropy T*S EENTRO = -0.00203103 eigenvalues EBANDS = -2453.69504614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45279917 eV energy without entropy = -416.45076814 energy(sigma->0) = -416.45212216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12168 total energy-change (2. order) :-0.8768570E-01 (-0.9935374E-03) number of electron 674.0000010 magnetization 1.1301174 augmentation part 200.1862911 magnetization 0.9603616 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.133718 electrons x Angstroem Tr[quadrupol] -14398.796028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000523 eV added-field ion interaction -3.925820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54771E-01 rms(broyden)= 0.54767E-01 rms(prec ) = 0.59001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 22.2849 4.8330 3.0489 2.2766 2.2766 2.1669 2.1669 1.3330 1.3330 1.3626 1.0842 1.0842 0.7881 0.7881 0.8775 0.8775 0.6413 0.6413 0.5334 0.5334 0.6238 0.6238 0.4956 0.4055 0.1203 0.3733 0.3395 0.3021 0.3021 0.2800 0.2741 0.2741 0.2549 0.2390 0.2416 0.2416 0.1954 0.1928 0.1890 0.1597 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72594993 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403619.50299787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34267333 PAW double counting = 61706.90235424 -60085.75848412 entropy T*S EENTRO = -0.00149268 eigenvalues EBANDS = -2498.33145957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54048487 eV energy without entropy = -416.53899220 energy(sigma->0) = -416.53998731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11775 total energy-change (2. order) :-0.4197064E-01 (-0.6600856E-03) number of electron 674.0000010 magnetization 0.7623923 augmentation part 200.2011259 magnetization 0.5831648 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.052917 electrons x Angstroem Tr[quadrupol] -14397.348511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -1.237811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53626E-01 rms(broyden)= 0.53623E-01 rms(prec ) = 0.56857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 22.6022 5.5554 2.8485 2.2830 2.2830 2.3745 2.3745 1.3814 1.3814 1.4204 1.1016 1.1016 0.7880 0.7880 0.8699 0.8699 0.6406 0.6406 0.6370 0.6370 0.5334 0.5334 0.5123 0.5123 0.1203 0.3783 0.3481 0.3481 0.3036 0.3036 0.2760 0.2760 0.2560 0.2445 0.2390 0.2412 0.1597 0.1954 0.1890 0.1928 0.1669 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41439990 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403588.70880865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24114914 PAW double counting = 61715.20683865 -60094.08369945 entropy T*S EENTRO = -0.00131086 eigenvalues EBANDS = -2531.73399611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58245551 eV energy without entropy = -416.58114466 energy(sigma->0) = -416.58201856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10996 total energy-change (2. order) :-0.4722141E-01 (-0.2786163E-03) number of electron 674.0000010 magnetization 0.1504536 augmentation part 200.2095110 magnetization 0.0267044 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.019442 electrons x Angstroem Tr[quadrupol] -14396.410104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.324905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40502E-01 rms(broyden)= 0.40501E-01 rms(prec ) = 0.44326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 23.2169 6.8170 2.7506 2.5707 2.5707 2.2889 2.2889 1.4295 1.4295 1.3773 1.1310 1.1310 0.7881 0.7881 0.8926 0.8926 0.6392 0.6392 0.7003 0.7003 0.5334 0.5334 0.5966 0.5322 0.1203 0.3854 0.3623 0.3623 0.3183 0.3054 0.2878 0.2746 0.2746 0.2554 0.2390 0.2411 0.2446 0.1954 0.1928 0.1890 0.1597 0.1669 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32737622 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403571.76273195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16186192 PAW double counting = 61715.30480886 -60094.16928668 entropy T*S EENTRO = -0.00155215 eigenvalues EBANDS = -2548.57312501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62967692 eV energy without entropy = -416.62812477 energy(sigma->0) = -416.62915954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.8218690E-01 (-0.2795352E-03) number of electron 674.0000010 magnetization 0.0729684 augmentation part 200.2135828 magnetization 0.0663513 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.007988 electrons x Angstroem Tr[quadrupol] -14395.970241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.353688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30526E-01 rms(broyden)= 0.30525E-01 rms(prec ) = 0.33614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 23.2410 7.9709 2.9827 2.5304 2.5304 2.2897 2.2897 1.4822 1.4822 1.1333 1.1333 1.0706 1.0706 0.7881 0.7881 0.8305 0.8305 0.6401 0.6401 0.5333 0.5333 0.6622 0.6051 0.6051 0.4944 0.1203 0.3837 0.3837 0.3377 0.3061 0.3061 0.2803 0.2771 0.2753 0.2556 0.2389 0.2415 0.2432 0.1954 0.1928 0.1890 0.1597 0.1669 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00597892 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403561.26547796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05373475 PAW double counting = 61715.77368681 -60094.65935216 entropy T*S EENTRO = -0.00158269 eigenvalues EBANDS = -2560.70182335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71186382 eV energy without entropy = -416.71028113 energy(sigma->0) = -416.71133626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.5353687E-01 (-0.1473635E-03) number of electron 674.0000010 magnetization -0.1486687 augmentation part 200.2151111 magnetization -0.1430096 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.013619 electrons x Angstroem Tr[quadrupol] -14395.501000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 1.009349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36572E-01 rms(broyden)= 0.36571E-01 rms(prec ) = 0.42452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 23.4475 5.8257 3.2597 2.1752 2.1752 2.2045 1.6729 1.6729 1.2343 1.2343 0.9582 0.9582 0.9447 0.9447 0.6531 0.6531 0.6168 0.5702 0.5702 0.5610 0.5610 0.3960 0.3791 0.1287 0.3375 0.3255 0.1622 0.1700 0.1670 0.1897 0.1916 0.1952 0.3008 0.2930 0.2717 0.2515 0.2515 0.2365 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66163653 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403552.95020225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98655403 PAW double counting = 61720.28969513 -60099.21380148 entropy T*S EENTRO = -0.00168488 eigenvalues EBANDS = -2569.62056963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76540069 eV energy without entropy = -416.76371581 energy(sigma->0) = -416.76483906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12452 total energy-change (2. order) : 0.3529480E-01 (-0.4151609E-03) number of electron 674.0000010 magnetization -0.1129186 augmentation part 200.1952525 magnetization -0.0411697 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.040824 electrons x Angstroem Tr[quadrupol] -14396.126346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -2.172967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19891E-01 rms(broyden)= 0.19886E-01 rms(prec ) = 0.21755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 23.4067 7.2736 3.2696 2.1732 2.1732 1.9657 1.9657 1.8350 1.2306 1.2306 0.9973 0.9973 0.9542 0.9542 0.6698 0.6698 0.6260 0.6260 0.6217 0.6217 0.5328 0.5328 0.1096 0.3801 0.3801 0.3372 0.3157 0.1615 0.1670 0.1685 0.1895 0.1921 0.1952 0.2990 0.2881 0.2699 0.2548 0.2548 0.2375 0.2415 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.47927697 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403571.42193167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08054038 PAW double counting = 61707.27150898 -60086.08432058 entropy T*S EENTRO = -0.00122092 eigenvalues EBANDS = -2548.13693091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73010588 eV energy without entropy = -416.72888497 energy(sigma->0) = -416.72969891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) :-0.4014936E-01 (-0.1062529E-03) number of electron 674.0000010 magnetization -0.1205585 augmentation part 200.1861593 magnetization -0.0607442 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.045257 electrons x Angstroem Tr[quadrupol] -14396.033025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -1.868832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14303E-01 rms(broyden)= 0.14303E-01 rms(prec ) = 0.15209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 23.4644 8.2916 3.2716 2.1644 2.1644 2.1735 2.1735 1.6725 1.2191 1.2191 1.0464 1.0464 0.9758 0.9758 0.6724 0.6724 0.6764 0.6764 0.6364 0.6364 0.5179 0.5179 0.1102 0.4035 0.4035 0.3637 0.3368 0.1615 0.1670 0.1686 0.1895 0.1919 0.1952 0.3131 0.2977 0.2878 0.2700 0.2511 0.2511 0.2371 0.2418 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.78340046 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403570.67223322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04533892 PAW double counting = 61708.70295269 -60087.50651357 entropy T*S EENTRO = -0.00146805 eigenvalues EBANDS = -2549.20470433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77025524 eV energy without entropy = -416.76878719 energy(sigma->0) = -416.76976589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10956 total energy-change (2. order) :-0.3385555E-01 (-0.7188352E-04) number of electron 674.0000010 magnetization -0.0412876 augmentation part 200.1809867 magnetization 0.0137200 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.053018 electrons x Angstroem Tr[quadrupol] -14396.001073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -2.031122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11528E-01 rms(broyden)= 0.11527E-01 rms(prec ) = 0.12168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 23.4058 9.2822 3.2750 2.1672 2.1672 2.2487 2.2487 1.9685 1.2168 1.2168 1.1361 1.1361 0.9552 0.9552 0.6708 0.6708 0.7201 0.7201 0.5716 0.5716 0.6236 0.5693 0.5693 0.1196 0.3909 0.3694 0.3386 0.1627 0.1670 0.1690 0.1895 0.1919 0.1952 0.3150 0.3086 0.2894 0.2894 0.2686 0.2511 0.2511 0.2372 0.2435 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62108804 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403570.91083074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01404990 PAW double counting = 61707.22329667 -60086.01260728 entropy T*S EENTRO = -0.00159021 eigenvalues EBANDS = -2548.82048904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80411080 eV energy without entropy = -416.80252059 energy(sigma->0) = -416.80358073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) :-0.3795058E-01 (-0.5666858E-04) number of electron 674.0000010 magnetization 0.0369211 augmentation part 200.1813757 magnetization 0.0691119 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.059382 electrons x Angstroem Tr[quadrupol] -14395.925144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -2.097727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94773E-02 rms(broyden)= 0.94768E-02 rms(prec ) = 0.11023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 23.3182 10.0477 3.2753 2.1805 2.1805 2.3445 2.3445 2.1942 1.2595 1.2595 1.1712 1.1712 0.9558 0.9558 0.6659 0.6659 0.7569 0.7569 0.7285 0.5889 0.5889 0.5578 0.5578 0.4525 0.1195 0.3914 0.3743 0.3428 0.1628 0.1690 0.1670 0.3145 0.3027 0.1894 0.1921 0.1952 0.2880 0.2712 0.2642 0.2514 0.2514 0.2372 0.2420 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.55446191 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403570.12264913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97696414 PAW double counting = 61705.46168955 -60084.24699792 entropy T*S EENTRO = -0.00160567 eigenvalues EBANDS = -2549.54689611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84206137 eV energy without entropy = -416.84045570 energy(sigma->0) = -416.84152615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.2965341E-01 (-0.3412920E-04) number of electron 674.0000010 magnetization 0.1075397 augmentation part 200.1830698 magnetization 0.1131197 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.062755 electrons x Angstroem Tr[quadrupol] -14395.848838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -2.216908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84969E-02 rms(broyden)= 0.84966E-02 rms(prec ) = 0.11268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 16.3278 7.3075 2.3096 2.3096 2.0210 2.0210 2.2472 2.0736 1.1986 1.1986 0.8218 0.8218 0.8129 0.8129 0.5432 0.5432 0.7017 0.6480 0.6480 0.5851 0.1323 0.4249 0.3770 0.3770 0.3601 0.3601 0.1628 0.1670 0.1745 0.1928 0.1917 0.2185 0.3133 0.3033 0.2939 0.2728 0.2591 0.2511 0.2419 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.43526972 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403569.35175125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94882787 PAW double counting = 61703.42140860 -60082.20030858 entropy T*S EENTRO = -0.00162081 eigenvalues EBANDS = -2550.20651219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87171478 eV energy without entropy = -416.87009397 energy(sigma->0) = -416.87117451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.4655161E-02 (-0.1234237E-04) number of electron 674.0000010 magnetization 0.0336654 augmentation part 200.1840300 magnetization 0.0168891 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.063537 electrons x Angstroem Tr[quadrupol] -14395.841599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -2.244532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64925E-02 rms(broyden)= 0.64922E-02 rms(prec ) = 0.71036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 16.4351 7.8810 2.2213 2.2213 2.6164 2.2040 2.2040 1.9727 1.2245 1.2245 0.9007 0.9007 0.8051 0.8051 0.7663 0.5858 0.5858 0.6505 0.6505 0.5763 0.4681 0.4681 0.1113 0.3921 0.3632 0.3632 0.1582 0.1669 0.1690 0.3333 0.1902 0.1931 0.2174 0.3084 0.3003 0.2867 0.2719 0.2511 0.2485 0.2421 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40764250 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403569.85074279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95097210 PAW double counting = 61702.78577639 -60081.56073370 entropy T*S EENTRO = -0.00157342 eigenvalues EBANDS = -2549.69068287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87636994 eV energy without entropy = -416.87479652 energy(sigma->0) = -416.87584546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.1004293E-01 (-0.1125867E-04) number of electron 674.0000010 magnetization 0.0046222 augmentation part 200.1845650 magnetization -0.0026089 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.070897 electrons x Angstroem Tr[quadrupol] -14395.888091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction -2.716058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39772E-02 rms(broyden)= 0.39768E-02 rms(prec ) = 0.46861E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 16.3599 8.5535 3.0069 2.2386 2.2386 2.2122 2.2122 1.8526 1.1750 1.1750 1.0549 0.9016 0.9016 0.7912 0.7912 0.5932 0.5932 0.6661 0.6661 0.5831 0.5831 0.1173 0.4205 0.4205 0.3751 0.3639 0.3639 0.1587 0.1669 0.1692 0.1901 0.1931 0.2174 0.3221 0.3085 0.2984 0.2835 0.2709 0.2510 0.2460 0.2420 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.93608780 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403571.13901838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94303404 PAW double counting = 61701.69989331 -60080.47890394 entropy T*S EENTRO = -0.00156898 eigenvalues EBANDS = -2547.92890860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88641287 eV energy without entropy = -416.88484390 energy(sigma->0) = -416.88588988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9269 total energy-change (2. order) :-0.4201095E-02 (-0.9214138E-05) number of electron 674.0000010 magnetization 0.0216035 augmentation part 200.1846368 magnetization 0.0198680 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.078796 electrons x Angstroem Tr[quadrupol] -14395.946388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction -3.253772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29970E-02 rms(broyden)= 0.29966E-02 rms(prec ) = 0.33649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 16.3548 9.0218 3.1910 2.1779 2.1779 2.2098 2.2098 1.7489 1.7489 1.2374 1.2374 0.7380 0.7380 0.7692 0.7692 0.7818 0.6129 0.6129 0.6342 0.6342 0.6094 0.5293 0.4532 0.1184 0.3870 0.3601 0.3601 0.3579 0.1587 0.1669 0.1692 0.1901 0.1931 0.2174 0.3221 0.2984 0.2984 0.2810 0.2711 0.2510 0.2462 0.2421 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.39833883 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403572.81271863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94230092 PAW double counting = 61701.68050031 -60080.46682473 entropy T*S EENTRO = -0.00154628 eigenvalues EBANDS = -2545.71363626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89061397 eV energy without entropy = -416.88906769 energy(sigma->0) = -416.89009854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7952 total energy-change (2. order) :-0.1296487E-02 (-0.3524387E-05) number of electron 674.0000010 magnetization 0.0187815 augmentation part 200.1840865 magnetization 0.0146978 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.081517 electrons x Angstroem Tr[quadrupol] -14395.933307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -4.095774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17794E-02 rms(broyden)= 0.17790E-02 rms(prec ) = 0.21393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 16.3653 9.4045 3.5442 2.2018 2.2018 2.2519 2.2519 2.0827 1.6483 1.2589 1.2589 0.7744 0.7744 0.8076 0.7922 0.7922 0.6087 0.6087 0.6494 0.6494 0.6002 0.5709 0.4519 0.1135 0.4170 0.3924 0.3636 0.3636 0.1586 0.1669 0.1691 0.1899 0.1932 0.2174 0.3335 0.3066 0.3011 0.2882 0.2740 0.2693 0.2510 0.2453 0.2421 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.55632396 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403573.54304962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94322016 PAW double counting = 61702.06197653 -60080.84976072 entropy T*S EENTRO = -0.00155225 eigenvalues EBANDS = -2544.14204038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89191046 eV energy without entropy = -416.89035820 energy(sigma->0) = -416.89139304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7689 total energy-change (2. order) :-0.1273715E-02 (-0.3356240E-05) number of electron 674.0000010 magnetization -0.0008211 augmentation part 200.1838384 magnetization -0.0039814 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.084367 electrons x Angstroem Tr[quadrupol] -14395.931755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -4.742440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13462E-02 rms(broyden)= 0.13458E-02 rms(prec ) = 0.16879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 12.9656 8.0991 3.3925 2.2347 2.2347 2.4795 2.0942 1.5708 1.2179 1.2179 0.7956 0.7956 0.7082 0.7082 0.7969 0.6866 0.6866 0.7470 0.5811 0.5811 0.4594 0.0978 0.3816 0.3686 0.3608 0.3425 0.1577 0.2030 0.1901 0.1687 0.1666 0.3132 0.3028 0.2868 0.2747 0.2622 0.2560 0.2457 0.2405 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.90964432 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403574.21654964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94334079 PAW double counting = 61702.18103300 -60080.96905359 entropy T*S EENTRO = -0.00156448 eigenvalues EBANDS = -2542.82300644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89318417 eV energy without entropy = -416.89161969 energy(sigma->0) = -416.89266268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7063 total energy-change (2. order) :-0.9582389E-03 (-0.1724944E-05) number of electron 674.0000010 magnetization -0.0023530 augmentation part 200.1840471 magnetization -0.0021520 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.086325 electrons x Angstroem Tr[quadrupol] -14395.946975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction -4.852495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11219E-02 rms(broyden)= 0.11215E-02 rms(prec ) = 0.14252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 12.9653 8.4313 3.6067 2.2003 2.2003 2.4795 2.1085 1.7500 1.2574 0.7800 0.7800 0.9977 0.9977 0.6830 0.6830 0.8108 0.8108 0.7648 0.6073 0.6073 0.4813 0.0973 0.4163 0.3824 0.3599 0.3599 0.1577 0.1687 0.1667 0.1901 0.2025 0.3333 0.3129 0.3019 0.2745 0.2859 0.2625 0.2509 0.2405 0.2449 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.79957942 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403574.59478966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94281945 PAW double counting = 61702.06737433 -60080.85536859 entropy T*S EENTRO = -0.00156376 eigenvalues EBANDS = -2542.33516547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89414241 eV energy without entropy = -416.89257866 energy(sigma->0) = -416.89362116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6682 total energy-change (2. order) :-0.5418209E-03 (-0.1119127E-05) number of electron 674.0000010 magnetization 0.0036793 augmentation part 200.1839769 magnetization 0.0041533 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.088131 electrons x Angstroem Tr[quadrupol] -14395.967141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction -4.953982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10054E-02 rms(broyden)= 0.10049E-02 rms(prec ) = 0.12777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2564 13.0354 8.4312 3.9263 2.1832 2.1832 2.4793 2.1044 2.1044 1.4393 1.1626 1.1626 0.7783 0.7783 0.6963 0.6963 0.7815 0.7420 0.6907 0.6907 0.5997 0.5077 0.0990 0.4432 0.1579 0.1686 0.1666 0.1898 0.2012 0.3831 0.3685 0.3588 0.3409 0.3128 0.3128 0.2979 0.2804 0.2775 0.2631 0.2489 0.2448 0.2405 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.69808295 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403575.10152320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94332929 PAW double counting = 61702.09603268 -60080.88348299 entropy T*S EENTRO = -0.00156287 eigenvalues EBANDS = -2541.72853195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89468423 eV energy without entropy = -416.89312136 energy(sigma->0) = -416.89416328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6483 total energy-change (2. order) :-0.2682247E-03 (-0.6119818E-06) number of electron 674.0000010 magnetization 0.0092694 augmentation part 200.1839698 magnetization 0.0084043 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.089423 electrons x Angstroem Tr[quadrupol] -14395.984137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -5.026627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89333E-03 rms(broyden)= 0.89284E-03 rms(prec ) = 0.11291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2566 13.0634 8.5993 4.1273 2.1874 2.1874 2.5085 2.1732 2.1548 1.5958 1.1909 1.1909 0.7976 0.7976 0.6971 0.6971 0.8190 0.7419 0.7014 0.7014 0.6373 0.5945 0.4494 0.0983 0.3855 0.3855 0.3520 0.3520 0.1578 0.1665 0.1686 0.1894 0.1993 0.2159 0.3182 0.3182 0.3008 0.2856 0.2748 0.2649 0.2405 0.2550 0.2444 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.62543200 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403575.51516655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94392584 PAW double counting = 61702.11221657 -60080.89918432 entropy T*S EENTRO = -0.00156784 eigenvalues EBANDS = -2541.24358002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89495246 eV energy without entropy = -416.89338462 energy(sigma->0) = -416.89442984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4708 total energy-change (2. order) :-0.1764705E-03 (-0.3183553E-06) number of electron 674.0000010 magnetization 0.0036458 augmentation part 200.1839370 magnetization 0.0014301 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.090337 electrons x Angstroem Tr[quadrupol] -14395.999082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -5.077987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63347E-03 rms(broyden)= 0.63279E-03 rms(prec ) = 0.70664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2622 13.3038 8.5628 4.3578 2.1774 2.1774 2.4391 2.4391 2.1589 1.7961 1.1561 1.1561 0.8117 0.8117 0.8615 0.8615 0.6866 0.6866 0.7336 0.7336 0.6687 0.5930 0.5350 0.0975 0.4364 0.3850 0.3850 0.3495 0.3495 0.1575 0.1686 0.1666 0.1894 0.1955 0.2091 0.3189 0.3139 0.2993 0.2837 0.2760 0.2642 0.2406 0.2441 0.2508 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.57406638 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403575.86634669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94445840 PAW double counting = 61702.07723299 -60080.86350449 entropy T*S EENTRO = -0.00156598 eigenvalues EBANDS = -2540.84244139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89512893 eV energy without entropy = -416.89356295 energy(sigma->0) = -416.89460693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4279 total energy-change (2. order) :-0.1067993E-03 (-0.1629725E-06) number of electron 674.0000010 magnetization 0.0043650 augmentation part 200.1840379 magnetization 0.0032330 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.091361 electrons x Angstroem Tr[quadrupol] -14396.001434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000244 eV added-field ion interaction -5.408126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40952E-03 rms(broyden)= 0.40848E-03 rms(prec ) = 0.50829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1151 10.0560 4.2813 4.2813 2.5513 2.5513 1.6176 1.6176 1.6314 1.6314 1.3304 0.7640 0.7640 0.9622 0.9622 0.7533 0.7533 0.7576 0.7576 0.5761 0.5761 0.0918 0.4640 0.4040 0.1699 0.1699 0.1664 0.1901 0.2023 0.3835 0.3734 0.3503 0.3185 0.3033 0.3019 0.2857 0.2688 0.2402 0.2440 0.2509 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.24392284 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403576.18981752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94462797 PAW double counting = 61701.92146185 -60080.70740977 entropy T*S EENTRO = -0.00156633 eigenvalues EBANDS = -2540.18942664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89523573 eV energy without entropy = -416.89366940 energy(sigma->0) = -416.89471362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3554 total energy-change (2. order) :-0.4047208E-04 (-0.8175177E-07) number of electron 674.0000010 magnetization 0.0042010 augmentation part 200.1840001 magnetization 0.0029820 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.092046 electrons x Angstroem Tr[quadrupol] -14395.999085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction -5.723329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38229E-03 rms(broyden)= 0.38118E-03 rms(prec ) = 0.49958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 10.1519 4.4779 4.4779 2.8264 2.4289 1.5794 1.5794 1.6626 1.6626 1.3179 1.3179 0.7501 0.7501 0.8698 0.8698 0.7661 0.7661 0.7385 0.5738 0.5738 0.5761 0.0936 0.4267 0.3846 0.3811 0.1726 0.1664 0.1691 0.1902 0.2023 0.3525 0.3348 0.3132 0.3132 0.3003 0.2859 0.2698 0.2406 0.2442 0.2505 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.92871561 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403576.44487203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94500540 PAW double counting = 61701.92118463 -60080.70718154 entropy T*S EENTRO = -0.00156340 eigenvalues EBANDS = -2539.61953673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89527620 eV energy without entropy = -416.89371280 energy(sigma->0) = -416.89475507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3412 total energy-change (2. order) :-0.3379359E-04 (-0.6445657E-07) number of electron 674.0000010 magnetization 0.0002044 augmentation part 200.1839872 magnetization -0.0008913 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.092507 electrons x Angstroem Tr[quadrupol] -14396.008506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction -5.751971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24045E-03 rms(broyden)= 0.23868E-03 rms(prec ) = 0.26175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1411 10.6423 4.6155 4.6155 2.9976 2.3974 1.6120 1.6120 1.9643 1.4749 1.4749 1.2656 0.9603 0.9603 0.7395 0.7395 0.7869 0.7869 0.7372 0.6210 0.5601 0.5601 0.5534 0.0897 0.4031 0.3860 0.3791 0.1724 0.1663 0.1688 0.1901 0.2021 0.3454 0.3165 0.3135 0.3003 0.2858 0.2772 0.2701 0.2406 0.2438 0.2502 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.90007145 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403576.64908270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94527392 PAW double counting = 61701.87983547 -60080.66580413 entropy T*S EENTRO = -0.00156431 eigenvalues EBANDS = -2539.38701156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89530999 eV energy without entropy = -416.89374568 energy(sigma->0) = -416.89478856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4146 total energy-change (2. order) :-0.2897876E-04 (-0.9679540E-07) number of electron 674.0000010 magnetization -0.0009400 augmentation part 200.1840268 magnetization -0.0010663 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.091588 electrons x Angstroem Tr[quadrupol] -14396.180080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction -2.415677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95349E-03 rms(broyden)= 0.95301E-03 rms(prec ) = 0.13970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 10.6628 4.5893 4.5893 3.0530 2.3873 1.7264 1.7264 1.9502 1.5144 1.3749 1.3749 1.0276 0.9350 0.8689 0.8689 0.6973 0.6973 0.7371 0.6483 0.5965 0.5965 0.0214 0.5714 0.4663 0.3995 0.3803 0.1697 0.1697 0.1663 0.3584 0.1901 0.2011 0.3395 0.3240 0.2981 0.2981 0.2846 0.2700 0.2369 0.2558 0.2428 0.2474 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23637029 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403576.73456747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94519353 PAW double counting = 61701.84432313 -60080.63037302 entropy T*S EENTRO = -0.00156013 eigenvalues EBANDS = -2542.63769716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89533897 eV energy without entropy = -416.89377884 energy(sigma->0) = -416.89481893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2552 total energy-change (2. order) :-0.1876389E-05 (-0.1271281E-07) number of electron 674.0000010 magnetization -0.0009400 augmentation part 200.1840268 magnetization -0.0010663 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.091339 electrons x Angstroem Tr[quadrupol] -14396.264523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000244 eV added-field ion interaction -0.773964 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87808492 Ewald energy TEWEN = 353673.13233855 -Hartree energ DENC = -403576.74715764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94516296 PAW double counting = 61701.82501832 -60080.61108415 entropy T*S EENTRO = -0.00155986 eigenvalues EBANDS = -2544.26677727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89534085 eV energy without entropy = -416.89378098 energy(sigma->0) = -416.89482089 -------------------------------------------------------------------------------------------------------- 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 -73.8684 2 -73.8608 3 -73.8642 4 -73.8716 5 -73.8734 6 -73.8771 7 -73.8700 8 -73.8819 9 -73.8769 10 -73.8572 11 -73.8656 12 -73.8567 13 -73.8750 14 -73.8659 15 -73.8710 16 -73.8617 17 -74.3752 18 -74.3970 19 -74.3818 20 -74.3831 21 -74.3754 22 -74.3994 23 -74.3837 24 -74.4105 25 -74.3904 26 -74.3854 27 -74.3859 28 -74.3797 29 -74.3968 30 -74.3854 31 -74.3933 32 -74.4022 33 -74.4216 34 -74.3848 35 -74.4152 36 -74.3829 37 -74.3781 38 -74.3655 39 -74.3821 40 -74.3774 41 -74.3972 42 -74.3939 43 -74.3948 44 -74.3924 45 -74.3780 46 -74.3894 47 -74.4110 48 -74.3771 49 -73.9013 50 -73.8375 51 -73.9091 52 -73.8667 53 -73.9304 54 -73.8377 55 -73.8834 56 -73.8678 57 -73.8679 58 -73.8593 59 -73.8575 60 -73.8858 61 -73.8799 62 -73.9298 63 -73.8531 64 -73.8589 65 -40.3675 66 -39.9566 67 -39.7943 68 -40.1018 69 -77.0618 70 -76.3372 71 -76.3397 72 -76.3397 73 -94.8113 E-fermi : -0.2150 XC(G=0): -5.1518 alpha+bet : -5.3850 Fermi energy: -0.2149572611 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3491 1.00000 2 -21.4249 1.00000 3 -20.8601 1.00000 4 -20.6135 1.00000 5 -10.6926 1.00000 6 -9.8872 1.00000 7 -9.8003 1.00000 8 -8.7103 1.00000 9 -8.4578 1.00000 10 -7.9957 1.00000 11 -7.9946 1.00000 12 -7.9918 1.00000 13 -7.9850 1.00000 14 -7.9824 1.00000 15 -7.9791 1.00000 16 -7.3486 1.00000 17 -7.2999 1.00000 18 -7.0622 1.00000 19 -7.0603 1.00000 20 -7.0565 1.00000 21 -6.9182 1.00000 22 -6.9172 1.00000 23 -6.9146 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) -37.74511 E6 (eV) : -19.9566 E8 (eV) : -17.7885 % 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 389231.66551388680.27949************ -375.08495 -173.76576 -33.21011 Hartree399464.17273399011.57122************ -248.39630 -164.95238 15.23194 E(xc) -2991.26633 -2991.51479 -3010.39645 -0.47142 -0.13530 -0.20256 Local ************************806959.15587 600.02886 332.44255 12.51198 n-local 308.28138 307.63106 245.21824 0.34024 1.79762 -0.47086 augment 3336.20441 3336.47556 3450.45688 0.83213 -0.19343 -0.18591 Kinetic 9859.91001 9856.83018 10172.55869 21.99076 3.75814 6.04428 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.72367 -39.66286 -26.72456 0.02200 0.02247 -0.01816 ------------------------------------------------------------------------------------- Total -66.28505 -64.78381 5.72722 -0.73869 -1.02609 -0.29940 in kB -34.33943 -33.56171 2.96702 -0.38268 -0.53158 -0.15511 external pressure = -21.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 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 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-.455E+01 -.210E-03 0.577E-05 -.112E-01 ----------------------------------------------------------------------------------------------- -.771E+02 -.474E+02 -.149E+02 -.568E-12 0.568E-13 -.161E-10 0.771E+02 0.474E+02 0.121E+02 -.113E-02 0.336E-03 0.273E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99949 6.36553 0.02211 0.011406 -0.000288 -0.017162 9.61752 8.76465 0.01899 0.002827 0.000704 -0.008328 8.23127 6.36613 0.02340 -0.002099 -0.002683 -0.036130 6.84181 8.76538 0.02873 -0.001499 0.003538 -0.020173 12.38468 3.96513 0.02452 0.005780 -0.002734 -0.023248 11.00177 1.56176 0.03593 -0.002719 -0.004695 -0.016802 9.61584 3.96419 0.02682 0.007052 -0.004639 -0.029742 2.68723 1.56502 0.02580 -0.003036 -0.001343 -0.015137 15.15755 8.76573 0.03253 0.001902 -0.002515 -0.012695 13.76967 6.36696 0.01807 0.002851 0.000290 -0.014158 12.38531 8.76536 0.02342 0.005203 -0.005684 -0.003071 5.45762 6.36574 0.01755 -0.008159 0.001224 -0.031729 8.22857 1.56205 0.03009 0.004079 -0.009921 -0.019398 6.84556 3.96214 0.02319 -0.005844 0.000285 -0.045686 5.45814 1.56205 0.02640 0.002535 -0.002919 -0.012170 4.07095 3.96278 0.01719 -0.002159 0.002128 -0.033099 12.38604 7.16161 2.31973 0.003991 -0.005338 -0.003030 11.00321 4.75789 2.31946 0.006957 -0.000932 -0.025196 9.61887 7.16293 2.31655 -0.000863 0.015386 -0.029273 13.77018 4.76006 2.30830 0.009022 0.000752 -0.014531 11.00302 9.55967 2.32509 -0.007383 -0.002395 -0.004586 4.07466 2.35911 2.31924 -0.000116 0.011882 -0.012865 8.23283 9.56559 2.31369 -0.002498 0.005477 0.000209 12.38935 2.35752 2.32508 0.015129 0.002071 -0.018860 8.23155 4.75762 2.31131 -0.008892 0.011639 -0.052828 6.84193 7.16164 2.31184 -0.002769 0.004893 -0.026798 5.45507 4.75768 2.30040 -0.002730 0.004614 -0.009091 15.15682 7.16049 2.31568 0.003652 -0.003944 -0.015776 9.61712 2.35489 2.32441 0.006841 -0.006627 -0.034417 13.77120 9.55992 2.32866 0.003782 -0.003938 -0.010242 6.84488 2.35623 2.32158 -0.016917 -0.000952 -0.032888 16.54438 9.55703 2.33668 0.003765 -0.006424 -0.016507 5.45326 3.14683 4.56074 0.026054 0.026856 0.010274 4.06364 5.55333 4.54512 0.013768 0.004128 -0.000312 2.67720 3.15014 4.57212 0.035409 0.012490 0.005243 12.38132 5.55173 4.57300 0.004358 -0.006588 -0.015740 6.84097 0.75227 4.58861 0.012531 0.009259 -0.016899 11.00137 7.95651 4.58522 0.000771 0.011217 -0.013574 4.07113 0.75795 4.58507 -0.001359 0.007382 -0.017396 13.77188 7.96350 4.57850 0.005789 -0.010724 -0.002644 9.62425 5.55727 4.55897 0.008039 -0.018786 -0.051379 8.24071 3.14552 4.55919 -0.022291 0.024827 -0.027431 6.84540 5.55909 4.53806 -0.015522 -0.023298 -0.017215 11.01175 3.14087 4.57649 -0.022439 0.018646 -0.024478 8.23035 7.98246 4.55585 -0.002557 0.011232 -0.049357 1.30038 0.75531 4.59069 -0.000768 0.004722 -0.016369 5.45809 7.95920 4.58324 -0.000799 -0.019972 -0.016637 9.61912 0.75031 4.59392 -0.011805 0.015346 -0.021318 6.83908 3.94066 6.80074 0.014871 0.002168 0.027444 5.45378 1.54285 6.89025 0.009251 0.018581 -0.042282 4.04720 3.93982 6.82673 0.043980 0.022312 0.047611 8.23016 1.54363 6.87618 0.002237 0.039319 0.016696 5.45476 6.35796 6.81735 -0.002353 -0.011909 0.046109 15.15318 8.75176 6.89647 0.000510 0.014796 -0.022396 13.75271 6.35984 6.84089 0.012216 -0.002214 0.019171 12.38278 8.75370 6.89217 0.009261 0.016087 -0.009037 2.67818 1.54568 6.88930 0.009874 0.011220 -0.010469 12.38271 3.95029 6.88487 -0.016501 0.002648 -0.042621 10.99936 1.54669 6.89879 -0.003833 0.017545 -0.036517 9.63501 3.94772 6.83181 -0.030219 0.002550 0.023757 9.61849 8.76456 6.88612 -0.001186 -0.002235 -0.019101 8.25200 6.39485 6.78647 -0.019050 -0.057493 -0.007636 6.84558 8.76185 6.88988 -0.004984 -0.006519 -0.033835 11.00371 6.35747 6.88809 -0.001694 -0.007719 -0.048809 8.28663 4.08605 9.51897 0.025581 -0.027808 -0.907931 8.33359 5.46738 8.69977 -0.231397 -0.011397 0.215954 5.54182 4.83682 9.56736 0.004510 0.086457 0.059953 4.74630 6.17762 9.53571 -0.049129 -0.022302 0.099453 7.75095 4.89713 9.30321 0.128195 0.225225 -0.168948 4.71170 5.24622 9.24604 0.015824 0.046961 0.095440 8.43908 3.23620 10.95375 0.244725 -0.439067 0.572985 6.36322 4.37289 11.69635 0.629729 0.106037 0.013291 7.81207 4.44597 11.49320 -0.848687 -0.086895 1.032358 ----------------------------------------------------------------------------------- total drift: -0.000425 0.000122 0.010500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6404495610 eV energy without entropy= -454.6388896989 energy(sigma->0) = -454.63992961 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 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 0.215 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 0.213 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 0.274 7.198 7.838 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 7.838 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 0.275 7.198 7.841 43 0.368 0.276 7.199 7.843 44 0.367 0.275 7.199 7.841 45 0.367 0.275 7.203 7.844 46 0.366 0.275 7.198 7.838 47 0.366 0.275 7.193 7.835 48 0.365 0.273 7.199 7.837 49 0.369 0.215 7.218 7.801 50 0.374 0.212 7.206 7.793 51 0.368 0.214 7.209 7.790 52 0.375 0.214 7.204 7.793 53 0.367 0.217 7.210 7.793 54 0.374 0.213 7.206 7.793 55 0.377 0.215 7.208 7.800 56 0.375 0.215 7.202 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 7.791 60 0.378 0.218 7.213 7.809 61 0.376 0.217 7.201 7.794 62 0.386 0.229 7.222 7.837 63 0.375 0.214 7.205 7.794 64 0.375 0.215 7.204 7.794 65 1.152 0.725 0.379 2.256 66 1.136 0.656 0.328 2.120 67 1.163 0.633 0.349 2.145 68 1.176 0.627 0.351 2.154 69 0.150 0.637 0.000 0.787 70 0.148 0.639 0.000 0.786 71 0.154 0.627 0.000 0.781 72 0.155 0.622 0.000 0.777 73 0.525 0.689 0.106 1.320 -------------------------------------------------- tot 29.47 21.51 462.40 513.37 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): 6052.188 User time (sec): 4811.166 System time (sec): 1241.023 Elapsed time (sec): 6057.149 Maximum memory used (kb): 217644. Average memory used (kb): N/A Minor page faults: 129574 Major page faults: 6 Voluntary context switches: 3005