vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 03:28:49 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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 10 2.77 16 2.77 8 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80 24 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 28 2.77 30 2.77 18 2.77 38 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 18 2.78 25 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.76 33 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 2 2.80 4 2.80 24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 16 2.79 33 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 30 2.77 26 2.77 40 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 31 2.77 18 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 17 2.77 31 2.77 29 2.77 37 2.77 28 2.77 48 2.77 32 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 33 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 29 2.77 48 2.77 26 2.77 46 2.77 28 2.77 30 2.78 24 2.78 23 2.78 6 2.80 4 2.80 9 2.80 33 0.329 0.330 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.78 42 2.78 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 43 2.78 47 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 34 2.77 17 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.79 56 2.80 50 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78 60 2.78 44 2.79 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78 49 2.78 43 2.79 60 2.79 52 2.82 43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 45 2.78 34 2.78 53 2.79 42 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 60 2.76 29 2.77 36 2.77 42 2.77 18 2.77 41 2.79 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77 23 2.78 63 2.79 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 28 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.82 54 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78 37 2.78 52 2.79 54 2.80 59 2.80 49 0.411 0.412 0.235- 66 2.73 33 2.74 52 2.78 42 2.78 50 2.78 53 2.79 51 2.79 43 2.80 60 2.81 62 2.83 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 39 2.80 51 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.75 55 2.77 57 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.76 59 2.77 49 2.78 50 2.78 48 2.79 37 2.79 60 2.79 42 2.82 53 0.161 0.665 0.234- 68 2.75 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79 62 2.80 51 2.80 54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.664 0.236- 64 2.75 56 2.76 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.76 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 57 2.77 64 2.77 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.665 0.412 0.235- 58 2.74 59 2.76 44 2.76 64 2.77 41 2.78 42 2.79 52 2.79 49 2.81 62 2.81 61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.83 62 0.412 0.667 0.234- 66 2.32 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.79 47 2.82 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.549 0.393 0.320- 69 1.13 66 1.64 66 0.447 0.555 0.305- 69 0.86 65 1.64 62 2.32 49 2.73 67 0.251 0.499 0.326- 70 0.95 68 1.54 68 0.105 0.630 0.324- 70 0.95 67 1.54 53 2.75 69 0.442 0.487 0.316- 66 0.86 65 1.13 70 0.154 0.531 0.323- 67 0.95 68 0.95 71 0.590 0.391 0.383- 72 0.336 0.517 0.401- 73 0.468 0.414 0.404- 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660965780 0.663174970 0.000637230 0.411166150 0.913100560 0.000433390 0.411178220 0.663200920 0.000573330 0.160904320 0.913255260 0.000670560 0.911037330 0.412992110 0.000717290 0.911387980 0.162815610 0.000974650 0.661283380 0.412951620 0.000689910 0.161307880 0.163175080 0.000832700 0.910912860 0.913096320 0.000780080 0.910705350 0.663186590 0.000493410 0.661021570 0.912944920 0.000650480 0.160853360 0.663186470 0.000374110 0.661261060 0.162614650 0.000834040 0.411332290 0.412783850 0.000539510 0.411169130 0.162905560 0.000979640 0.161159040 0.412810020 0.000731090 0.744604530 0.746024500 0.079746280 0.745127520 0.495788700 0.079637220 0.494799120 0.746332820 0.079544130 0.994696640 0.495988090 0.079510590 0.494909720 0.995894610 0.079882910 0.245360800 0.246483670 0.080288340 0.244791490 0.996788980 0.079518200 0.995564000 0.246055620 0.079960730 0.495077600 0.495750290 0.079311140 0.244456160 0.746203570 0.079185690 0.244939800 0.495755560 0.079298030 0.994518360 0.745919680 0.079431080 0.745088790 0.245620540 0.079720270 0.744471990 0.995992820 0.079962800 0.494712760 0.246042690 0.079934610 0.994745880 0.996081380 0.079991360 0.328743730 0.329504450 0.158049150 0.077850980 0.578956860 0.156684720 0.078678330 0.329024690 0.157874060 0.828297070 0.578511860 0.157359680 0.578014340 0.079012710 0.157901980 0.578121900 0.829183120 0.157690340 0.328102070 0.079645180 0.157850670 0.827895620 0.829825020 0.157401770 0.579174220 0.578982860 0.156865540 0.579608650 0.328358910 0.156932850 0.328459050 0.579845740 0.156188240 0.830149730 0.327565030 0.157282770 0.326838180 0.831664480 0.156624290 0.078267580 0.079683480 0.157874570 0.077709680 0.830194730 0.157139720 0.828520750 0.079059130 0.157849110 0.411494840 0.411751370 0.234800080 0.411599020 0.161089630 0.237246760 0.158805460 0.413105430 0.236459290 0.662177550 0.161457600 0.236686290 0.160592610 0.664689810 0.234372500 0.911069640 0.912716990 0.237054250 0.909707870 0.663530440 0.235622470 0.661422460 0.912449220 0.237093810 0.161369700 0.162038540 0.237296790 0.911364960 0.412182480 0.236899400 0.911918400 0.161865240 0.237245340 0.664700560 0.412043260 0.235149990 0.411410370 0.913461800 0.236920300 0.412113590 0.666648440 0.234090650 0.161384660 0.913444500 0.236825970 0.661840850 0.662824030 0.236870440 0.549463100 0.392616700 0.320101090 0.447424340 0.555278590 0.304563560 0.250685360 0.499230040 0.325674710 0.104847120 0.629979150 0.323980650 0.442351710 0.486581440 0.316476830 0.154171310 0.531009030 0.322846790 0.590467140 0.391436010 0.383110790 0.336137830 0.517178310 0.401327130 0.467701010 0.413775100 0.403661250 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66096578 0.66317497 0.00063723 0.41116615 0.91310056 0.00043339 0.41117822 0.66320092 0.00057333 0.16090432 0.91325526 0.00067056 0.91103733 0.41299211 0.00071729 0.91138798 0.16281561 0.00097465 0.66128338 0.41295162 0.00068991 0.16130788 0.16317508 0.00083270 0.91091286 0.91309632 0.00078008 0.91070535 0.66318659 0.00049341 0.66102157 0.91294492 0.00065048 0.16085336 0.66318647 0.00037411 0.66126106 0.16261465 0.00083404 0.41133229 0.41278385 0.00053951 0.41116913 0.16290556 0.00097964 0.16115904 0.41281002 0.00073109 0.74460453 0.74602450 0.07974628 0.74512752 0.49578870 0.07963722 0.49479912 0.74633282 0.07954413 0.99469664 0.49598809 0.07951059 0.49490972 0.99589461 0.07988291 0.24536080 0.24648367 0.08028834 0.24479149 0.99678898 0.07951820 0.99556400 0.24605562 0.07996073 0.49507760 0.49575029 0.07931114 0.24445616 0.74620357 0.07918569 0.24493980 0.49575556 0.07929803 0.99451836 0.74591968 0.07943108 0.74508879 0.24562054 0.07972027 0.74447199 0.99599282 0.07996280 0.49471276 0.24604269 0.07993461 0.99474588 0.99608138 0.07999136 0.32874373 0.32950445 0.15804915 0.07785098 0.57895686 0.15668472 0.07867833 0.32902469 0.15787406 0.82829707 0.57851186 0.15735968 0.57801434 0.07901271 0.15790198 0.57812190 0.82918312 0.15769034 0.32810207 0.07964518 0.15785067 0.82789562 0.82982502 0.15740177 0.57917422 0.57898286 0.15686554 0.57960865 0.32835891 0.15693285 0.32845905 0.57984574 0.15618824 0.83014973 0.32756503 0.15728277 0.32683818 0.83166448 0.15662429 0.07826758 0.07968348 0.15787457 0.07770968 0.83019473 0.15713972 0.82852075 0.07905913 0.15784911 0.41149484 0.41175137 0.23480008 0.41159902 0.16108963 0.23724676 0.15880546 0.41310543 0.23645929 0.66217755 0.16145760 0.23668629 0.16059261 0.66468981 0.23437250 0.91106964 0.91271699 0.23705425 0.90970787 0.66353044 0.23562247 0.66142246 0.91244922 0.23709381 0.16136970 0.16203854 0.23729679 0.91136496 0.41218248 0.23689940 0.91191840 0.16186524 0.23724534 0.66470056 0.41204326 0.23514999 0.41141037 0.91346180 0.23692030 0.41211359 0.66664844 0.23409065 0.16138466 0.91344450 0.23682597 0.66184085 0.66282403 0.23687044 0.54946310 0.39261670 0.32010109 0.44742434 0.55527859 0.30456356 0.25068536 0.49923004 0.32567471 0.10484712 0.62997915 0.32398065 0.44235171 0.48658144 0.31647683 0.15417131 0.53100903 0.32284679 0.59046714 0.39143601 0.38311079 0.33613783 0.51717831 0.40132713 0.46770101 0.41377510 0.40366125 position of ions in cartesian coordinates (Angst): 11.00433780 6.36749868 0.01851307 9.62028433 8.76716836 0.01259102 8.23511216 6.36774784 0.01665662 6.84651422 8.76865371 0.01948139 12.38997986 3.96535882 0.02083900 11.00702673 1.56328002 0.02831593 9.62075854 3.96497005 0.02004355 2.69295699 1.56673149 0.02419194 15.16090221 8.76712764 0.02266321 13.77323965 6.36761025 0.01433475 12.38954340 8.76567397 0.01889801 5.45970557 6.36760910 0.01086880 8.23278077 1.56135050 0.02423087 6.84864598 3.96335920 0.01567407 5.46164941 1.56414368 0.02846090 4.07514545 3.96361047 0.02123993 12.39090436 7.16298147 2.31682175 11.00953322 4.76033330 2.31365330 9.62304612 7.16594181 2.31094881 13.77758620 4.76224775 2.30997439 11.00770547 9.56211845 2.32079118 4.08666019 2.36662195 2.33256990 8.23962776 9.57070577 2.31019548 12.40171455 2.36251202 2.32305204 8.23704205 4.75996450 2.30417989 6.84680247 7.16470081 2.30053526 5.46381869 4.76001510 2.30379901 15.16109273 7.16197503 2.30766443 9.62230931 2.35833458 2.31606610 13.77512162 9.56306141 2.32311218 6.84875568 2.36238787 2.32229319 16.55037393 9.56391173 2.32394192 5.47133981 3.16374900 4.59170897 4.07254398 5.55887542 4.55206898 2.69623041 3.15914257 4.58662218 12.39019728 5.55460274 4.57167820 6.84638967 0.75864342 4.58743332 11.00611382 7.96143199 4.58128467 4.07914359 0.76471610 4.58594264 13.77888821 7.96759522 4.57290101 9.63080833 5.55912506 4.55732224 8.24630364 3.15275006 4.55927776 6.85593785 5.56741004 4.53764504 11.01962650 3.14512759 4.56944378 8.23391185 7.98525686 4.55031335 1.30946610 0.76508384 4.58663700 5.46370180 7.97114500 4.56528783 9.62398630 0.75908912 4.58589732 6.84472466 3.95344581 6.82150858 5.45634904 1.54670796 6.89259053 4.05068914 3.96644686 6.86971263 8.23652776 1.55024104 6.87630753 5.46514835 6.38204347 6.80908635 15.16053762 8.76348549 6.88699765 13.76408680 6.37091174 6.84540099 12.39124014 8.76091449 6.88814697 2.68734203 1.55581896 6.89404402 12.38912412 3.95758513 6.88249889 11.00763912 1.55415501 6.89254928 9.65360902 3.95624840 6.83167431 9.62499449 8.77063681 6.88310608 8.26459366 6.40084933 6.80089792 6.85288875 8.77047071 6.88036557 11.01209420 6.36412912 6.88165753 8.26829277 3.76972358 9.29970863 8.03870727 5.33152765 8.84830592 5.54677974 4.79337545 9.46163574 4.65468694 6.04876780 9.41241921 7.60164836 4.67192946 9.19441514 4.65290342 5.09850258 9.37947784 8.71635533 3.75838714 11.13029237 6.59367798 4.96570642 11.65952098 7.47909524 3.97287673 11.72733280 -------------------------------------------------------------------------------------------------------- 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 4626 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4235873E+04 (-0.2539696E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14412.608902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006240 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852169 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403279.95472808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48752221 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00057944 eigenvalues EBANDS = 2457.57133398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.87308684 eV energy without entropy = 4235.87250741 energy(sigma->0) = 4235.87289370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4337547E+04 (-0.3936736E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14412.608902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006240 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852169 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403279.95472808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48752221 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00183370 eigenvalues EBANDS = -1879.97283493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.67349520 eV energy without entropy = -101.67166150 energy(sigma->0) = -101.67288397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3236636E+03 (-0.3025911E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14412.608902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006240 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852169 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403279.95472808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48752221 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01018698 eigenvalues EBANDS = -2203.64847720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.33711679 eV energy without entropy = -425.34730378 energy(sigma->0) = -425.34051245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8404566E+01 (-0.8304122E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14412.608902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006240 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852169 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403279.95472808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48752221 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01124313 eigenvalues EBANDS = -2212.05409982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.74168327 eV energy without entropy = -433.75292639 energy(sigma->0) = -433.74543097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2922546E+00 (-0.2915311E+00) number of electron 674.0000009 magnetization 69.8698093 augmentation part 188.4005218 magnetization 53.6561333 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14412.608902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10397E+02 rms(broyden)= 0.10397E+02 rms(prec ) = 0.10471E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852169 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403279.95472808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48752221 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01130664 eigenvalues EBANDS = -2212.34641793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.03393786 eV energy without entropy = -434.04524450 energy(sigma->0) = -434.03770674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4583776E+02 (-0.1119987E+02) number of electron 674.0000010 magnetization 67.0958052 augmentation part 199.6434732 magnetization 50.4540132 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.882679 electrons x Angstroem Tr[quadrupol] -14398.950186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022793 eV added-field ion interaction 7.422341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74594E+01 rms(broyden)= 0.74589E+01 rms(prec ) = 0.80258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 0.9269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.05182936 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402439.31754691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.48472717 PAW double counting = 52445.86341784 -50738.00656857 entropy T*S EENTRO = 0.00545841 eigenvalues EBANDS = -2929.53543204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.19618084 eV energy without entropy = -388.20163925 energy(sigma->0) = -388.19800031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11639 total energy-change (2. order) :-0.4876292E+03 (-0.5525278E+02) number of electron 674.0000008 magnetization 65.5764459 augmentation part 180.4542459 magnetization 46.0582865 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -7.149983 electrons x Angstroem Tr[quadrupol] -14406.933940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.495574 eV added-field ion interaction -358.782161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15527E+02 rms(broyden)= 0.15526E+02 rms(prec ) = 0.21023E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6162 1.0874 0.1451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 993.37454624 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403312.60908928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.41656484 PAW double counting = 56736.76907699 -55062.23795934 entropy T*S EENTRO = -0.00651458 eigenvalues EBANDS = -2135.78994148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -875.82538270 eV energy without entropy = -875.81886812 energy(sigma->0) = -875.82321117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9966 total energy-change (2. order) : 0.3699013E+03 (-0.1242270E+02) number of electron 674.0000010 magnetization 62.7826304 augmentation part 195.2227375 magnetization 50.8858096 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.050584 electrons x Angstroem Tr[quadrupol] -14415.263839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.123014 eV added-field ion interaction 90.660866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94802E+01 rms(broyden)= 0.94798E+01 rms(prec ) = 0.10635E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6306 1.4136 0.3096 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1444.19013398 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403057.26447590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.98893390 PAW double counting = 58859.04561057 -57209.59894019 entropy T*S EENTRO = 0.00375634 eigenvalues EBANDS = -2446.54707774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.92412513 eV energy without entropy = -505.92788147 energy(sigma->0) = -505.92537724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) : 0.7673032E+02 (-0.7131784E+01) number of electron 674.0000009 magnetization 59.9396770 augmentation part 199.3200833 magnetization 50.0142951 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.775881 electrons x Angstroem Tr[quadrupol] -14392.807382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017611 eV added-field ion interaction -27.358636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62565E+01 rms(broyden)= 0.62562E+01 rms(prec ) = 0.85570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7212 1.7118 0.6691 0.3820 0.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.27603474 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402420.90993536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82620534 PAW double counting = 61830.97608734 -60211.28728692 entropy T*S EENTRO = 0.01276883 eigenvalues EBANDS = -2863.34561679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.19380891 eV energy without entropy = -429.20657774 energy(sigma->0) = -429.19806519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10350 total energy-change (2. order) : 0.4724108E+02 (-0.4421094E+01) number of electron 674.0000009 magnetization 58.0320472 augmentation part 200.1143712 magnetization 44.0394723 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.547421 electrons x Angstroem Tr[quadrupol] -14421.863557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.189845 eV added-field ion interaction -120.227638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40300E+01 rms(broyden)= 0.40299E+01 rms(prec ) = 0.58189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.8150 0.6182 0.6182 0.3609 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1233.23479807 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403093.09472254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.44011683 PAW double counting = 62431.74093314 -60805.29425477 entropy T*S EENTRO = -0.02766185 eigenvalues EBANDS = -2062.20986678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95272399 eV energy without entropy = -381.92506215 energy(sigma->0) = -381.94350338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) : 0.2325429E+00 (-0.2332430E+01) number of electron 674.0000010 magnetization 56.1406310 augmentation part 200.4021012 magnetization 39.4681244 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.942528 electrons x Angstroem Tr[quadrupol] -14435.131408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025989 eV added-field ion interaction -47.295548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44554E+01 rms(broyden)= 0.44548E+01 rms(prec ) = 0.56822E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6885 2.1374 0.6992 0.4690 0.4690 0.1264 0.2301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.33074425 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403304.21534413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.50801469 PAW double counting = 62998.38103950 -61373.42305518 entropy T*S EENTRO = -0.00900726 eigenvalues EBANDS = -1923.55050682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.72018105 eV energy without entropy = -381.71117379 energy(sigma->0) = -381.71717863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10043 total energy-change (2. order) : 0.7214788E+01 (-0.6974275E+00) number of electron 674.0000010 magnetization 55.3002303 augmentation part 200.3798608 magnetization 39.1957074 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.342578 electrons x Angstroem Tr[quadrupol] -14430.448083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003433 eV added-field ion interaction -16.168262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31693E+01 rms(broyden)= 0.31693E+01 rms(prec ) = 0.40641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6647 2.0692 0.5309 0.5309 0.5675 0.5675 0.1259 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.48058588 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403194.75710353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.16251763 PAW double counting = 63882.50786318 -62266.46927958 entropy T*S EENTRO = -0.00302040 eigenvalues EBANDS = -2045.68489042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.50539335 eV energy without entropy = -374.50237295 energy(sigma->0) = -374.50438655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.3575638E+01 (-0.4183441E+00) number of electron 674.0000010 magnetization 54.5439772 augmentation part 201.2032889 magnetization 38.6529385 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.187073 electrons x Angstroem Tr[quadrupol] -14419.834967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001024 eV added-field ion interaction 7.154615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21057E+01 rms(broyden)= 0.21057E+01 rms(prec ) = 0.26659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6291 2.0775 0.6156 0.6156 0.5012 0.5012 0.1260 0.3561 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80587293 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402944.56628599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.31218769 PAW double counting = 63622.04171570 -62005.74343443 entropy T*S EENTRO = -0.00094705 eigenvalues EBANDS = -2314.03679816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.92975541 eV energy without entropy = -370.92880836 energy(sigma->0) = -370.92943973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) :-0.4917383E+00 (-0.1666754E+00) number of electron 674.0000010 magnetization 52.9507557 augmentation part 201.2473463 magnetization 37.4878961 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.346026 electrons x Angstroem Tr[quadrupol] -14414.989649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003503 eV added-field ion interaction 13.233775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13677E+01 rms(broyden)= 0.13676E+01 rms(prec ) = 0.15262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6329 2.1081 0.7511 0.7511 0.4997 0.4997 0.4822 0.1260 0.2526 0.2260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.88255319 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402849.45785268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.78270938 PAW double counting = 63643.82945147 -62027.60375908 entropy T*S EENTRO = -0.01699157 eigenvalues EBANDS = -2413.09553836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.42149376 eV energy without entropy = -371.40450219 energy(sigma->0) = -371.41582990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) :-0.4599182E+01 (-0.1153842E+00) number of electron 674.0000010 magnetization 51.0033196 augmentation part 201.1984152 magnetization 35.5195431 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.496385 electrons x Angstroem Tr[quadrupol] -14410.640246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007208 eV added-field ion interaction 14.541182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12435E+01 rms(broyden)= 0.12435E+01 rms(prec ) = 0.13303E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6494 2.1005 0.8279 0.8279 0.6583 0.6583 0.4185 0.4185 0.1260 0.2464 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.18625518 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402782.41921405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.93320707 PAW double counting = 63811.71006331 -62195.67202874 entropy T*S EENTRO = -0.00740104 eigenvalues EBANDS = -2482.00949097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.02067533 eV energy without entropy = -376.01327429 energy(sigma->0) = -376.01820832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10483 total energy-change (2. order) :-0.4216168E+01 (-0.1291004E+00) number of electron 674.0000010 magnetization 48.3264815 augmentation part 200.9080573 magnetization 32.9599286 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.470295 electrons x Angstroem Tr[quadrupol] -14410.545560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006471 eV added-field ion interaction 27.808703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11329E+01 rms(broyden)= 0.11329E+01 rms(prec ) = 0.12599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6906 2.0338 1.1258 1.1258 0.7543 0.7543 0.4581 0.4581 0.1260 0.3027 0.2627 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.45451419 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402795.51681598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.14542363 PAW double counting = 63869.69466968 -62251.86680125 entropy T*S EENTRO = -0.00696436 eigenvalues EBANDS = -2485.39880266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.23684285 eV energy without entropy = -380.22987849 energy(sigma->0) = -380.23452139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) :-0.5882806E+01 (-0.2277690E+00) number of electron 674.0000010 magnetization 45.9737321 augmentation part 200.4597315 magnetization 31.1246513 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.370228 electrons x Angstroem Tr[quadrupol] -14411.849250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004010 eV added-field ion interaction 26.310156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89415E+00 rms(broyden)= 0.89412E+00 rms(prec ) = 0.94010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6997 2.0998 1.3097 1.3097 0.7253 0.7253 0.6068 0.3979 0.3979 0.1260 0.2723 0.2344 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.95842738 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402846.84693953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14274052 PAW double counting = 63805.71554653 -62184.76906771 entropy T*S EENTRO = -0.00625020 eigenvalues EBANDS = -2437.57203943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.11964853 eV energy without entropy = -386.11339833 energy(sigma->0) = -386.11756513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10678 total energy-change (2. order) :-0.3235594E+01 (-0.1069397E+00) number of electron 674.0000010 magnetization 43.8828496 augmentation part 200.4008605 magnetization 29.5096906 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.384934 electrons x Angstroem Tr[quadrupol] -14410.720907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004335 eV added-field ion interaction 27.355261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66844E+00 rms(broyden)= 0.66842E+00 rms(prec ) = 0.72989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 2.2361 1.4961 1.2741 0.7279 0.7279 0.7194 0.4459 0.4459 0.1260 0.3641 0.2508 0.2508 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.00320747 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402837.07590977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.05884411 PAW double counting = 63770.92344039 -62149.15427622 entropy T*S EENTRO = -0.01077389 eigenvalues EBANDS = -2450.35770805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.35524206 eV energy without entropy = -389.34446817 energy(sigma->0) = -389.35165076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.3135865E+01 (-0.7442167E-01) number of electron 674.0000010 magnetization 41.3133292 augmentation part 200.4792963 magnetization 27.7103218 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.441441 electrons x Angstroem Tr[quadrupol] -14408.933943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005701 eV added-field ion interaction 31.370866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87980E+00 rms(broyden)= 0.87979E+00 rms(prec ) = 0.10910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7295 2.1450 2.1450 0.7922 0.7922 0.8957 0.8957 0.5364 0.4508 0.4508 0.1260 0.2884 0.2712 0.2323 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.01744689 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402801.88432014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.12392778 PAW double counting = 63742.67655649 -62121.23613317 entropy T*S EENTRO = -0.01538381 eigenvalues EBANDS = -2490.43113532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.49110738 eV energy without entropy = -392.47572357 energy(sigma->0) = -392.48597944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11333 total energy-change (2. order) :-0.3131646E+01 (-0.9148055E-01) number of electron 674.0000010 magnetization 39.0642611 augmentation part 200.5094481 magnetization 26.4716339 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.494189 electrons x Angstroem Tr[quadrupol] -14408.023523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007145 eV added-field ion interaction 30.695992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97940E+00 rms(broyden)= 0.97939E+00 rms(prec ) = 0.12312E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7302 2.2953 2.2953 0.9277 0.9277 0.8054 0.8054 0.5668 0.4393 0.4393 0.1260 0.3592 0.3068 0.2346 0.2346 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.34112865 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402788.21880543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.14874651 PAW double counting = 63635.88417598 -62014.07806069 entropy T*S EENTRO = -0.01309015 eigenvalues EBANDS = -2504.94478171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.62275293 eV energy without entropy = -395.60966278 energy(sigma->0) = -395.61838955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11249 total energy-change (2. order) :-0.2080468E+01 (-0.6298104E-01) number of electron 674.0000010 magnetization 35.1618215 augmentation part 200.4775144 magnetization 23.4155785 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.468479 electrons x Angstroem Tr[quadrupol] -14408.412998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006421 eV added-field ion interaction 27.701302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88839E+00 rms(broyden)= 0.88838E+00 rms(prec ) = 0.11115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7819 2.5578 2.5578 1.2408 1.2408 0.7142 0.7142 0.6510 0.6510 0.4225 0.4225 0.1260 0.3226 0.2486 0.2486 0.1905 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.34716272 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402799.68290938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.74103711 PAW double counting = 63541.47824370 -61919.11549194 entropy T*S EENTRO = -0.01573151 eigenvalues EBANDS = -2491.71346567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.70322107 eV energy without entropy = -397.68748956 energy(sigma->0) = -397.69797723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12141 total energy-change (2. order) :-0.3052361E+01 (-0.1223421E+00) number of electron 674.0000010 magnetization 31.5215360 augmentation part 200.3157098 magnetization 21.3666673 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.349561 electrons x Angstroem Tr[quadrupol] -14410.192581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003575 eV added-field ion interaction 20.669633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71422E+00 rms(broyden)= 0.71421E+00 rms(prec ) = 0.86158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8177 3.3968 2.3496 1.4081 1.4081 0.7200 0.7200 0.6664 0.6664 0.4376 0.4376 0.3852 0.1260 0.3017 0.2604 0.2346 0.1915 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.31834023 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402842.37788383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.52245994 PAW double counting = 63451.04845303 -61828.10249946 entropy T*S EENTRO = -0.01988559 eigenvalues EBANDS = -2443.40249996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.75558174 eV energy without entropy = -400.73569614 energy(sigma->0) = -400.74895320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11877 total energy-change (2. order) :-0.2821385E+01 (-0.7707194E-01) number of electron 674.0000010 magnetization 30.6769796 augmentation part 200.1846146 magnetization 22.1181198 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.204152 electrons x Angstroem Tr[quadrupol] -14412.037638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001219 eV added-field ion interaction 10.244234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60775E+00 rms(broyden)= 0.60774E+00 rms(prec ) = 0.70354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7868 3.4317 2.3899 1.4350 1.4350 0.7208 0.7208 0.6498 0.6498 0.4403 0.4403 0.3734 0.1260 0.3051 0.2645 0.2294 0.1912 0.1795 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.89529601 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402881.31623912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.25527862 PAW double counting = 63393.81485250 -61770.68358422 entropy T*S EENTRO = -0.02073902 eigenvalues EBANDS = -2394.77976505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.57696637 eV energy without entropy = -403.55622735 energy(sigma->0) = -403.57005337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) :-0.6897082E+00 (-0.6082680E-02) number of electron 674.0000010 magnetization 28.8385797 augmentation part 200.1713796 magnetization 20.5950049 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.161635 electrons x Angstroem Tr[quadrupol] -14412.468949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000764 eV added-field ion interaction 7.146228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56118E+00 rms(broyden)= 0.56118E+00 rms(prec ) = 0.64010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8117 3.7245 2.3714 1.4908 1.4908 0.7115 0.7115 0.6409 0.6409 0.5755 0.5755 0.4251 0.4251 0.1260 0.3401 0.2950 0.2580 0.2361 0.1915 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.79774510 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402888.95843177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.64643174 PAW double counting = 63370.46753582 -61747.24869416 entropy T*S EENTRO = -0.02069852 eigenvalues EBANDS = -2384.20849667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.26667455 eV energy without entropy = -404.24597603 energy(sigma->0) = -404.25977504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11620 total energy-change (2. order) :-0.1338023E+01 (-0.1959717E-01) number of electron 674.0000010 magnetization 24.6713080 augmentation part 200.1314948 magnetization 17.2223941 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.075915 electrons x Angstroem Tr[quadrupol] -14413.563655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 3.356381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53665E+00 rms(broyden)= 0.53665E+00 rms(prec ) = 0.59164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8496 4.2494 2.3156 1.5887 1.5887 0.8784 0.8784 0.7275 0.7275 0.6672 0.6672 0.4273 0.4273 0.3621 0.1260 0.2988 0.2572 0.2367 0.1926 0.1918 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00849360 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402904.80696597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.54236134 PAW double counting = 63337.75946789 -61714.45845457 entropy T*S EENTRO = -0.02404725 eigenvalues EBANDS = -2364.88348634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.60469741 eV energy without entropy = -405.58065017 energy(sigma->0) = -405.59668166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13350 total energy-change (2. order) :-0.2401746E+01 (-0.6229157E-01) number of electron 674.0000010 magnetization 22.8733371 augmentation part 200.0891477 magnetization 17.4169548 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.111508 electrons x Angstroem Tr[quadrupol] -14415.771050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction -4.264632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52786E+00 rms(broyden)= 0.52786E+00 rms(prec ) = 0.55836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8063 4.2228 2.3077 1.5693 1.5693 0.8459 0.8459 0.7268 0.7268 0.6653 0.6653 0.4270 0.4270 0.3599 0.1260 0.2985 0.2571 0.2368 0.1931 0.1914 0.1844 0.0852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38728607 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402934.44196092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.54798656 PAW double counting = 63287.48027148 -61664.22698535 entropy T*S EENTRO = -0.02432856 eigenvalues EBANDS = -2327.98664656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.00644338 eV energy without entropy = -407.98211482 energy(sigma->0) = -407.99833386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11262 total energy-change (2. order) :-0.8085061E+00 (-0.9656661E-02) number of electron 674.0000010 magnetization 24.6692510 augmentation part 200.0656834 magnetization 20.0759282 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.190593 electrons x Angstroem Tr[quadrupol] -14416.641631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001063 eV added-field ion interaction -6.720589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52600E+00 rms(broyden)= 0.52600E+00 rms(prec ) = 0.55820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8383 4.2695 2.2369 1.4470 1.4819 1.4819 0.8624 0.8624 0.7482 0.7482 0.6837 0.6837 0.4275 0.4275 0.3684 0.1260 0.3014 0.2570 0.2378 0.2378 0.1915 0.1915 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.93062944 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402944.28742144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.85996484 PAW double counting = 63265.73913069 -61642.51752361 entropy T*S EENTRO = -0.01931347 eigenvalues EBANDS = -2315.77834987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.81494951 eV energy without entropy = -408.79563604 energy(sigma->0) = -408.80851169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10837 total energy-change (2. order) : 0.7491167E+00 (-0.7029483E-02) number of electron 674.0000010 magnetization 27.0646475 augmentation part 200.0963347 magnetization 21.5036250 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.116797 electrons x Angstroem Tr[quadrupol] -14415.816530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000399 eV added-field ion interaction -4.118411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51314E+00 rms(broyden)= 0.51314E+00 rms(prec ) = 0.54042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 4.2454 2.8535 2.2702 1.4598 1.4598 0.9789 0.9789 0.7398 0.7398 0.6948 0.6948 0.4293 0.4293 0.3814 0.1260 0.3003 0.2799 0.2799 0.2564 0.2370 0.1915 0.1915 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53347113 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402934.71230522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50906554 PAW double counting = 63290.20604950 -61667.05350623 entropy T*S EENTRO = -0.02465097 eigenvalues EBANDS = -2327.78189045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.06583281 eV energy without entropy = -408.04118183 energy(sigma->0) = -408.05761581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11485 total energy-change (2. order) : 0.6013883E+00 (-0.9005742E-02) number of electron 674.0000010 magnetization 30.3529006 augmentation part 200.1352573 magnetization 23.4053339 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.011559 electrons x Angstroem Tr[quadrupol] -14414.767899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.890396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48352E+00 rms(broyden)= 0.48352E+00 rms(prec ) = 0.50351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 4.9395 4.3830 2.3359 1.4803 1.4803 1.0940 1.0940 0.7359 0.7359 0.6845 0.6845 0.4293 0.4293 0.4130 0.4130 0.3470 0.1260 0.2992 0.2565 0.2381 0.2381 0.1915 0.1915 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76188175 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402921.64815883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.08857629 PAW double counting = 63304.58342841 -61681.48221453 entropy T*S EENTRO = -0.02534741 eigenvalues EBANDS = -2344.00054405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.46444446 eV energy without entropy = -407.43909706 energy(sigma->0) = -407.45599533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11854 total energy-change (2. order) : 0.2086966E+00 (-0.9849463E-02) number of electron 674.0000010 magnetization 34.0301425 augmentation part 200.1558809 magnetization 25.2967314 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.073908 electrons x Angstroem Tr[quadrupol] -14414.018672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 7.236865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48501E+00 rms(broyden)= 0.48500E+00 rms(prec ) = 0.49899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0368 6.8225 4.5096 2.3570 1.5064 1.5064 1.1327 1.1327 0.7347 0.7347 0.6569 0.6569 0.5287 0.5287 0.4256 0.4256 0.3506 0.1260 0.3004 0.2553 0.2470 0.2377 0.1720 0.1926 0.1907 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.88898650 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402910.61746773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.56348797 PAW double counting = 63311.22373194 -61688.11583119 entropy T*S EENTRO = -0.01564150 eigenvalues EBANDS = -2363.44094776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.25574787 eV energy without entropy = -407.24010637 energy(sigma->0) = -407.25053403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11942 total energy-change (2. order) : 0.9758091E-01 (-0.1041489E-01) number of electron 674.0000010 magnetization 29.4417837 augmentation part 200.1471851 magnetization 19.4991631 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.151864 electrons x Angstroem Tr[quadrupol] -14413.359929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000675 eV added-field ion interaction 16.229440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53663E+00 rms(broyden)= 0.53662E+00 rms(prec ) = 0.54235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9155 4.9878 3.3576 2.3099 1.5099 1.5099 0.9495 1.1108 1.1108 0.7360 0.7360 0.6808 0.6808 0.5175 0.4973 0.4263 0.4263 0.1260 0.3419 0.3003 0.2564 0.2489 0.2376 0.1719 0.1921 0.1910 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.88104664 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402903.22923104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.08339467 PAW double counting = 63325.85759339 -61702.77790303 entropy T*S EENTRO = -0.01077485 eigenvalues EBANDS = -2380.22022664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.15816696 eV energy without entropy = -407.14739211 energy(sigma->0) = -407.15457534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11522 total energy-change (2. order) :-0.1184111E+01 (-0.1080562E-01) number of electron 674.0000010 magnetization 16.4885856 augmentation part 200.1385252 magnetization 7.9858909 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.005124 electrons x Angstroem Tr[quadrupol] -14414.516632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.364119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46976E+00 rms(broyden)= 0.46976E+00 rms(prec ) = 0.47752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 7.6314 2.3873 2.3873 2.1725 1.6607 1.6607 1.0703 1.0703 0.7361 0.7361 0.7160 0.7160 0.5852 0.5505 0.4264 0.4264 0.1260 0.3614 0.3105 0.2874 0.2594 0.2375 0.2468 0.1915 0.1915 0.1719 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28816143 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402921.37136399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.67268578 PAW double counting = 63288.24937851 -61665.05827161 entropy T*S EENTRO = -0.01399781 eigenvalues EBANDS = -2345.36680411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.34227789 eV energy without entropy = -408.32828008 energy(sigma->0) = -408.33761195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15557 total energy-change (2. order) :-0.2016186E+01 (-0.1370004E+00) number of electron 674.0000010 magnetization 5.4301295 augmentation part 200.0380508 magnetization 2.6993091 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.434110 electrons x Angstroem Tr[quadrupol] -14420.464510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005513 eV added-field ion interaction -16.602540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58808E+00 rms(broyden)= 0.58804E+00 rms(prec ) = 0.62869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 10.5360 2.6648 2.6648 2.0977 1.7729 1.7729 1.0201 1.0201 0.7368 0.7368 0.7789 0.7789 0.5963 0.5963 0.4269 0.4269 0.3769 0.1260 0.3364 0.2982 0.2825 0.2552 0.2373 0.2424 0.1915 0.1915 0.1719 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.04422793 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402995.94326071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94066671 PAW double counting = 63200.16208815 -61576.94316276 entropy T*S EENTRO = -0.00548315 eigenvalues EBANDS = -2254.87147394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35846387 eV energy without entropy = -410.35298072 energy(sigma->0) = -410.35663615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14685 total energy-change (2. order) :-0.1108027E+01 (-0.4675982E-01) number of electron 674.0000010 magnetization 2.6340083 augmentation part 200.0380414 magnetization 1.8613119 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.722979 electrons x Angstroem Tr[quadrupol] -14425.143075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015291 eV added-field ion interaction -21.179071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48171E+00 rms(broyden)= 0.48170E+00 rms(prec ) = 0.56630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 12.2686 2.5368 2.5368 2.0407 1.8264 1.8264 0.9250 0.9250 0.8708 0.8708 0.7376 0.7376 0.6142 0.6142 0.4264 0.4264 0.4068 0.1260 0.3450 0.3176 0.3085 0.2617 0.2617 0.2378 0.2449 0.1914 0.1914 0.1719 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.45791876 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403044.44028610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00514429 PAW double counting = 63141.01836254 -61517.97941219 entropy T*S EENTRO = 0.00449870 eigenvalues EBANDS = -2201.79065051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46649061 eV energy without entropy = -411.47098931 energy(sigma->0) = -411.46799018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11593 total energy-change (2. order) :-0.4675086E+00 (-0.6992516E-02) number of electron 674.0000010 magnetization 3.0238509 augmentation part 200.0497825 magnetization 2.9730631 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.802547 electrons x Angstroem Tr[quadrupol] -14425.354480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018843 eV added-field ion interaction -47.454844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43799E+00 rms(broyden)= 0.43798E+00 rms(prec ) = 0.51269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1453 12.6296 2.4811 2.4811 1.9840 1.8566 1.8566 0.9670 0.9670 0.9139 0.9139 0.7375 0.7375 0.5957 0.5957 0.4309 0.4309 0.4410 0.4410 0.3989 0.1260 0.3360 0.2998 0.2679 0.2540 0.2373 0.2415 0.1914 0.1914 0.1719 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.17859502 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403055.32459824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.53142763 PAW double counting = 63145.83809387 -61523.03096073 entropy T*S EENTRO = 0.00379795 eigenvalues EBANDS = -2164.38828864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93399923 eV energy without entropy = -411.93779718 energy(sigma->0) = -411.93526521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10620 total energy-change (2. order) :-0.3217431E+00 (-0.2540252E-02) number of electron 674.0000010 magnetization 3.4764171 augmentation part 200.0587389 magnetization 3.4412020 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.793628 electrons x Angstroem Tr[quadrupol] -14424.595117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018426 eV added-field ion interaction -58.766804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39688E+00 rms(broyden)= 0.39688E+00 rms(prec ) = 0.47266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2007 14.0753 2.6067 2.6067 1.9783 1.9783 1.7646 1.2256 1.2256 0.9589 0.9589 0.7367 0.7367 0.6363 0.6363 0.5673 0.5673 0.4268 0.4268 0.3929 0.3468 0.1260 0.3010 0.2769 0.2568 0.2456 0.2374 0.1719 0.1915 0.1915 0.1835 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.86705110 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403052.23730556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19121308 PAW double counting = 63166.87613763 -61544.28691036 entropy T*S EENTRO = 0.00332480 eigenvalues EBANDS = -2155.92718694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.25574234 eV energy without entropy = -412.25906715 energy(sigma->0) = -412.25685061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11997 total energy-change (2. order) :-0.6947493E+00 (-0.8150818E-02) number of electron 674.0000010 magnetization 1.4732774 augmentation part 200.0808420 magnetization 1.3512418 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.806160 electrons x Angstroem Tr[quadrupol] -14424.011269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019013 eV added-field ion interaction -64.505359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30230E+00 rms(broyden)= 0.30230E+00 rms(prec ) = 0.34088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 16.7500 2.6134 2.6134 2.0838 2.0838 1.6619 1.3404 1.3404 0.9388 0.9388 0.7361 0.7361 0.7029 0.7029 0.5825 0.5825 0.4265 0.4265 0.4257 0.3650 0.1260 0.3219 0.3007 0.2588 0.2588 0.2377 0.2445 0.1914 0.1914 0.1821 0.1719 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.12790983 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403038.42293882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35357300 PAW double counting = 63202.84777926 -61580.79600661 entropy T*S EENTRO = 0.00071271 eigenvalues EBANDS = -2163.31945494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.95049168 eV energy without entropy = -412.95120439 energy(sigma->0) = -412.95072925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11689 total energy-change (2. order) :-0.4890780E+00 (-0.5937311E-02) number of electron 674.0000010 magnetization 0.0030812 augmentation part 200.1078581 magnetization 0.1870415 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.888978 electrons x Angstroem Tr[quadrupol] -14425.576547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023120 eV added-field ion interaction -44.608428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19485E+00 rms(broyden)= 0.19484E+00 rms(prec ) = 0.20746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 19.7525 2.4474 2.4474 2.0576 2.0576 1.8531 1.4837 1.4837 0.9834 0.9834 0.7365 0.7365 0.7509 0.7509 0.5855 0.5855 0.5063 0.4262 0.4262 0.3807 0.1260 0.3474 0.3031 0.2981 0.2648 0.2548 0.2375 0.2431 0.1914 0.1914 0.1824 0.1719 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.02073365 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403030.44342423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67855191 PAW double counting = 63192.52116085 -61570.80384276 entropy T*S EENTRO = 0.00194208 eigenvalues EBANDS = -2190.67262505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.43956963 eV energy without entropy = -413.44151171 energy(sigma->0) = -413.44021699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10729 total energy-change (2. order) :-0.3745120E+00 (-0.2474795E-02) number of electron 674.0000010 magnetization -0.3195581 augmentation part 200.1259496 magnetization 0.0760904 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.848502 electrons x Angstroem Tr[quadrupol] -14425.397713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021062 eV added-field ion interaction -52.703770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22567E+00 rms(broyden)= 0.22566E+00 rms(prec ) = 0.27243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 21.4094 2.3705 2.3705 2.1706 2.1706 1.7505 1.5552 1.5552 1.0532 1.0532 0.7371 0.7371 0.7792 0.7792 0.5569 0.5569 0.4761 0.4761 0.4278 0.4278 0.3977 0.3642 0.1260 0.3007 0.2861 0.2566 0.2511 0.2380 0.2380 0.1914 0.1914 0.1824 0.1719 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.92744920 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403023.65880072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19791564 PAW double counting = 63171.58855848 -61549.91312922 entropy T*S EENTRO = 0.00509338 eigenvalues EBANDS = -2189.21910231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.81408165 eV energy without entropy = -413.81917503 energy(sigma->0) = -413.81577944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10492 total energy-change (2. order) :-0.1748933E+00 (-0.1291954E-02) number of electron 674.0000010 magnetization -0.0527266 augmentation part 200.1504402 magnetization 0.3849446 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.817002 electrons x Angstroem Tr[quadrupol] -14424.882031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019527 eV added-field ion interaction -55.622391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22265E+00 rms(broyden)= 0.22265E+00 rms(prec ) = 0.27421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 22.1875 2.3856 2.3856 2.3573 2.3573 1.5758 1.5758 1.4701 1.0856 1.0856 0.7374 0.7374 0.8339 0.8339 0.5779 0.5779 0.5568 0.5568 0.4267 0.4267 0.4009 0.3619 0.1260 0.3016 0.2949 0.2564 0.2564 0.2383 0.2413 0.1914 0.1914 0.1971 0.1824 0.1719 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.01036357 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -403010.53150716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91125354 PAW double counting = 63175.14974129 -61553.64107844 entropy T*S EENTRO = 0.00499750 eigenvalues EBANDS = -2199.15067912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98897491 eV energy without entropy = -413.99397242 energy(sigma->0) = -413.99064075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.5075330E-01 (-0.1080517E-02) number of electron 674.0000010 magnetization 0.4244790 augmentation part 200.1774424 magnetization 0.7928491 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.788583 electrons x Angstroem Tr[quadrupol] -14424.246584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018193 eV added-field ion interaction -53.687621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16992E+00 rms(broyden)= 0.16992E+00 rms(prec ) = 0.20471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 22.2656 2.4168 2.4168 2.4739 2.4739 1.5337 1.5337 1.3450 1.0837 1.0837 0.9225 0.9225 0.7372 0.7372 0.6342 0.6342 0.5687 0.5687 0.4265 0.4265 0.4200 0.3631 0.1260 0.3114 0.2982 0.2770 0.2612 0.2495 0.2375 0.2435 0.1914 0.1914 0.1824 0.1719 0.1742 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.94646832 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402991.55686587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73583519 PAW double counting = 63187.34263832 -61566.04494682 entropy T*S EENTRO = 0.00319494 eigenvalues EBANDS = -2219.72398620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03972821 eV energy without entropy = -414.04292316 energy(sigma->0) = -414.04079319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10807 total energy-change (2. order) :-0.1475778E+00 (-0.9389273E-03) number of electron 674.0000010 magnetization 1.0576985 augmentation part 200.1998339 magnetization 1.3264675 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.751134 electrons x Angstroem Tr[quadrupol] -14423.391868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016506 eV added-field ion interaction -51.138014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11528E+00 rms(broyden)= 0.11528E+00 rms(prec ) = 0.12994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 22.0614 2.5300 2.5300 2.4468 2.4468 1.4204 1.4204 1.4049 1.0935 1.0935 1.0445 1.0445 0.7366 0.7366 0.6658 0.6658 0.5754 0.5754 0.4265 0.4265 0.4378 0.3659 0.1260 0.3058 0.2978 0.2922 0.2922 0.2553 0.2504 0.2385 0.2385 0.1914 0.1914 0.1824 0.1719 0.1706 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.49776219 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402969.29496185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47870713 PAW double counting = 63197.37056307 -61576.20389279 entropy T*S EENTRO = 0.00139721 eigenvalues EBANDS = -2244.29481486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18730600 eV energy without entropy = -414.18870322 energy(sigma->0) = -414.18777174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11154 total energy-change (2. order) :-0.1907598E+00 (-0.9593175E-03) number of electron 674.0000010 magnetization 2.1807978 augmentation part 200.2140943 magnetization 2.2966679 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.685277 electrons x Angstroem Tr[quadrupol] -14422.241598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013738 eV added-field ion interaction -46.654433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86357E-01 rms(broyden)= 0.86356E-01 rms(prec ) = 0.93134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 21.5470 2.6760 2.6760 2.4811 2.4811 1.5877 1.4187 1.4187 1.2137 1.2137 1.0492 1.0492 0.7364 0.7364 0.6864 0.6864 0.6131 0.6131 0.5233 0.5233 0.4267 0.4267 0.3726 0.3726 0.1260 0.3050 0.2945 0.2654 0.2579 0.2462 0.2386 0.2386 0.1914 0.1914 0.1824 0.1718 0.1711 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.98411033 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402940.87602066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19422127 PAW double counting = 63200.68958773 -61579.51522072 entropy T*S EENTRO = -0.00000521 eigenvalues EBANDS = -2277.11267246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37806584 eV energy without entropy = -414.37806062 energy(sigma->0) = -414.37806410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12098 total energy-change (2. order) :-0.1356787E+00 (-0.1864532E-02) number of electron 674.0000010 magnetization 2.5110028 augmentation part 200.2326884 magnetization 2.3216158 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.558184 electrons x Angstroem Tr[quadrupol] -14420.430800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009115 eV added-field ion interaction -36.336362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85714E-01 rms(broyden)= 0.85711E-01 rms(prec ) = 0.88203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 21.3832 2.8326 2.8326 2.4729 2.4729 1.9391 1.5131 1.5131 1.1804 1.1804 1.0226 1.0226 0.7368 0.7368 0.7609 0.7609 0.6733 0.6733 0.5410 0.5410 0.4267 0.4267 0.4036 0.1260 0.3522 0.3522 0.3032 0.2941 0.2673 0.2569 0.2466 0.2384 0.2384 0.1914 0.1914 0.1824 0.1718 0.1710 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.30680483 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402895.42689343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92137324 PAW double counting = 63205.62195712 -61584.44283983 entropy T*S EENTRO = -0.00001482 eigenvalues EBANDS = -2332.75206557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51374455 eV energy without entropy = -414.51372974 energy(sigma->0) = -414.51373962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11741 total energy-change (2. order) :-0.8720524E-01 (-0.1403624E-02) number of electron 674.0000010 magnetization 1.7518366 augmentation part 200.2562189 magnetization 1.4144348 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.441124 electrons x Angstroem Tr[quadrupol] -14419.023047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005693 eV added-field ion interaction -23.451506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90141E-01 rms(broyden)= 0.90139E-01 rms(prec ) = 0.92856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 21.5676 2.9413 2.9413 2.4826 2.4826 2.6294 1.4859 1.4859 1.2251 1.2251 0.9843 0.9843 0.7368 0.7368 0.8738 0.8738 0.6866 0.6866 0.5779 0.5779 0.4885 0.4267 0.4267 0.3715 0.3715 0.1260 0.3216 0.3040 0.2932 0.2657 0.2569 0.2466 0.2382 0.2382 0.1914 0.1914 0.1824 0.1718 0.1710 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.19508254 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402854.19852735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70750443 PAW double counting = 63201.93678214 -61580.76274043 entropy T*S EENTRO = 0.00124706 eigenvalues EBANDS = -2386.73823209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60094980 eV energy without entropy = -414.60219686 energy(sigma->0) = -414.60136549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.1076461E+00 (-0.8319643E-03) number of electron 674.0000010 magnetization 1.1554455 augmentation part 200.2766207 magnetization 0.9216541 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.379141 electrons x Angstroem Tr[quadrupol] -14418.333391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004205 eV added-field ion interaction -14.500263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64275E-01 rms(broyden)= 0.64273E-01 rms(prec ) = 0.68362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 21.4929 4.9908 2.4947 2.4947 2.5721 2.5721 1.4004 1.4004 1.4056 1.4056 0.9552 0.9552 0.7367 0.7367 0.8251 0.8251 0.7143 0.7143 0.6555 0.6555 0.4929 0.4267 0.4267 0.4368 0.1260 0.3671 0.3671 0.3111 0.2966 0.2836 0.2653 0.2573 0.2459 0.2383 0.2383 0.1914 0.1914 0.1824 0.1718 0.1710 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.14781300 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402827.78101165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51567696 PAW double counting = 63192.45214116 -61571.27335293 entropy T*S EENTRO = 0.00022774 eigenvalues EBANDS = -2422.02802410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70859592 eV energy without entropy = -414.70882366 energy(sigma->0) = -414.70867184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11918 total energy-change (2. order) :-0.6659697E-01 (-0.1349769E-02) number of electron 674.0000010 magnetization 1.1207095 augmentation part 200.3025046 magnetization 0.9606704 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.289535 electrons x Angstroem Tr[quadrupol] -14416.865074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002452 eV added-field ion interaction -9.345541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56402E-01 rms(broyden)= 0.56400E-01 rms(prec ) = 0.62994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 21.3483 6.8562 2.4920 2.4920 2.3669 1.8217 1.8217 1.3615 1.3615 1.4249 1.4249 0.9534 0.9534 0.7367 0.7367 0.8322 0.8322 0.6680 0.6680 0.5837 0.5837 0.5048 0.4267 0.4267 0.4011 0.3578 0.3578 0.1260 0.3031 0.2935 0.2726 0.2638 0.2568 0.2461 0.2382 0.2382 0.1914 0.1914 0.1824 0.1718 0.1710 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.30428754 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402789.72916665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33944225 PAW double counting = 63196.39345302 -61575.28539547 entropy T*S EENTRO = -0.00008678 eigenvalues EBANDS = -2465.05566070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77519290 eV energy without entropy = -414.77510611 energy(sigma->0) = -414.77516397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11131 total energy-change (2. order) :-0.8219395E-01 (-0.5870190E-03) number of electron 674.0000010 magnetization 0.8801487 augmentation part 200.3097833 magnetization 0.7077692 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.241934 electrons x Angstroem Tr[quadrupol] -14415.978606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001712 eV added-field ion interaction -7.087258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59197E-01 rms(broyden)= 0.59196E-01 rms(prec ) = 0.65400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 21.5674 7.3114 2.4930 2.4930 2.6041 2.1209 2.1209 1.4181 1.4181 1.2873 1.2873 0.9803 0.9803 0.7368 0.7368 0.8590 0.8590 0.6781 0.6781 0.5939 0.5939 0.4268 0.4268 0.4535 0.4535 0.3716 0.3716 0.1260 0.3254 0.3026 0.2944 0.2699 0.2586 0.2559 0.2459 0.2383 0.2383 0.1914 0.1914 0.1824 0.1718 0.1710 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.56331146 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402769.72295034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21082337 PAW double counting = 63214.70785405 -61593.72605931 entropy T*S EENTRO = -0.00010495 eigenvalues EBANDS = -2487.14819503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85738685 eV energy without entropy = -414.85728189 energy(sigma->0) = -414.85735186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10797 total energy-change (2. order) :-0.6404274E-01 (-0.3117014E-03) number of electron 674.0000010 magnetization 0.2610562 augmentation part 200.3083382 magnetization 0.1402499 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.246167 electrons x Angstroem Tr[quadrupol] -14415.861644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001773 eV added-field ion interaction -6.476799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49790E-01 rms(broyden)= 0.49790E-01 rms(prec ) = 0.54227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 21.8933 7.4754 2.4963 2.4963 2.6030 2.3332 2.3332 1.4576 1.4576 1.2822 1.2822 0.9936 0.9936 0.9240 0.9240 0.7368 0.7368 0.7002 0.7002 0.6272 0.6272 0.5205 0.5205 0.4267 0.4267 0.4104 0.1260 0.3599 0.3599 0.3046 0.2994 0.2919 0.2658 0.2573 0.2510 0.2460 0.2382 0.2382 0.1914 0.1914 0.1824 0.1718 0.1710 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.17370920 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402767.41010389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15079660 PAW double counting = 63225.18710586 -61604.27659043 entropy T*S EENTRO = -0.00038547 eigenvalues EBANDS = -2490.00389536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92142958 eV energy without entropy = -414.92104412 energy(sigma->0) = -414.92130110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.5790896E-01 (-0.5242886E-03) number of electron 674.0000010 magnetization -0.1260020 augmentation part 200.2996625 magnetization -0.1177882 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.277086 electrons x Angstroem Tr[quadrupol] -14416.024678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002246 eV added-field ion interaction -7.290278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30772E-01 rms(broyden)= 0.30771E-01 rms(prec ) = 0.32361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 22.6735 6.0514 2.3750 2.3750 2.7680 1.8827 1.6657 1.6657 1.4128 1.4128 0.9691 0.9691 0.7747 0.7747 0.6903 0.6903 0.6354 0.6354 0.5305 0.4497 0.4497 0.1297 0.3907 0.3562 0.3562 0.3586 0.1672 0.1710 0.1718 0.1824 0.1919 0.1919 0.2969 0.2939 0.2842 0.2665 0.2405 0.2405 0.2471 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.35975704 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402773.13681969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13224238 PAW double counting = 63223.59890743 -61602.66571429 entropy T*S EENTRO = -0.00064831 eigenvalues EBANDS = -2483.52499700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97933855 eV energy without entropy = -414.97869023 energy(sigma->0) = -414.97912244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11892 total energy-change (2. order) :-0.2305412E-01 (-0.5705897E-03) number of electron 674.0000010 magnetization 0.3954524 augmentation part 200.2788877 magnetization 0.4811621 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.322433 electrons x Angstroem Tr[quadrupol] -14416.353949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003041 eV added-field ion interaction -10.407433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31117E-01 rms(broyden)= 0.31115E-01 rms(prec ) = 0.37777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 21.9465 7.7498 2.4055 2.4055 2.7378 2.0216 1.8399 1.8399 1.4398 1.4398 0.9650 0.9650 0.7712 0.7712 0.7259 0.7259 0.6870 0.6870 0.5269 0.4586 0.4586 0.3815 0.3815 0.3571 0.3571 0.1417 0.3194 0.1672 0.1718 0.1710 0.1825 0.1920 0.1920 0.2973 0.2939 0.2738 0.2642 0.2474 0.2406 0.2406 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.24180707 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402787.25695807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19106580 PAW double counting = 63218.89422424 -61597.85934202 entropy T*S EENTRO = -0.00052003 eigenvalues EBANDS = -2466.47060355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00239267 eV energy without entropy = -415.00187264 energy(sigma->0) = -415.00221932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.5165131E-01 (-0.4070796E-03) number of electron 674.0000010 magnetization 0.2862934 augmentation part 200.2661073 magnetization 0.2347562 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.306310 electrons x Angstroem Tr[quadrupol] -14415.777315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002745 eV added-field ion interaction -10.800916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20296E-01 rms(broyden)= 0.20295E-01 rms(prec ) = 0.21802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 21.9087 8.5330 2.3828 2.3828 2.6828 2.1813 1.9272 1.9272 1.4991 1.4991 0.9766 0.9766 0.8731 0.8731 0.7038 0.7038 0.7122 0.7122 0.5426 0.4767 0.4767 0.4123 0.3846 0.3602 0.3602 0.1669 0.1703 0.1740 0.1718 0.1825 0.1947 0.1947 0.3041 0.3041 0.3006 0.2764 0.2689 0.2689 0.2456 0.2456 0.2414 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.84862086 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402780.27108768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14925613 PAW double counting = 63218.69131927 -61597.58681647 entropy T*S EENTRO = -0.00088254 eigenvalues EBANDS = -2473.14238745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05404398 eV energy without entropy = -415.05316144 energy(sigma->0) = -415.05374980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10518 total energy-change (2. order) :-0.2118135E-01 (-0.8245353E-04) number of electron 674.0000010 magnetization 0.1143314 augmentation part 200.2632439 magnetization 0.0717735 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.316588 electrons x Angstroem Tr[quadrupol] -14415.779298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002932 eV added-field ion interaction -11.163345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13164E-01 rms(broyden)= 0.13164E-01 rms(prec ) = 0.14405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 22.1373 9.2681 2.3867 2.3867 2.6431 2.0894 2.0894 2.0578 1.4955 1.4955 0.9724 0.9724 0.9332 0.9332 0.7091 0.7091 0.7414 0.6811 0.5720 0.5385 0.5385 0.4282 0.3594 0.3594 0.3738 0.3554 0.3554 0.1510 0.1673 0.1710 0.1718 0.1825 0.1923 0.1923 0.3067 0.2958 0.2958 0.2698 0.2653 0.2470 0.2407 0.2407 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.48600386 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402780.54887032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12967209 PAW double counting = 63212.50186980 -61591.34949284 entropy T*S EENTRO = -0.00087132 eigenvalues EBANDS = -2472.55147050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07522533 eV energy without entropy = -415.07435401 energy(sigma->0) = -415.07493489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10615 total energy-change (2. order) :-0.2577300E-01 (-0.5647628E-04) number of electron 674.0000010 magnetization 0.0113941 augmentation part 200.2660115 magnetization -0.0016977 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.324235 electrons x Angstroem Tr[quadrupol] -14415.774617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003076 eV added-field ion interaction -11.432972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10477E-01 rms(broyden)= 0.10476E-01 rms(prec ) = 0.11853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 22.2470 10.0338 2.3832 2.3832 2.6473 2.2236 2.2236 1.9002 1.5017 1.5017 0.9695 0.9695 0.9760 0.9760 0.8265 0.7164 0.7164 0.6969 0.6969 0.5418 0.5220 0.4303 0.3885 0.3885 0.1450 0.3792 0.3490 0.3490 0.3261 0.1673 0.1709 0.1718 0.1825 0.1922 0.1922 0.2976 0.2976 0.2808 0.2652 0.2615 0.2467 0.2407 0.2407 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.21623389 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402779.96284804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09779328 PAW double counting = 63208.11842248 -61586.94832998 entropy T*S EENTRO = -0.00077690 eigenvalues EBANDS = -2472.87942697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10099833 eV energy without entropy = -415.10022143 energy(sigma->0) = -415.10073937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11073 total energy-change (2. order) :-0.3673478E-01 (-0.6036362E-04) number of electron 674.0000010 magnetization 0.1505711 augmentation part 200.2696878 magnetization 0.1552127 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.329215 electrons x Angstroem Tr[quadrupol] -14415.661457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003171 eV added-field ion interaction -12.590841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10350E-01 rms(broyden)= 0.10349E-01 rms(prec ) = 0.12337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 18.1783 8.8413 2.4776 2.4776 2.3658 2.0953 2.0953 1.3966 1.3966 1.1103 1.1103 0.9051 0.9051 0.6683 0.6683 0.6550 0.6550 0.5471 0.5471 0.4374 0.4374 0.3935 0.3656 0.3656 0.3158 0.3080 0.2903 0.1671 0.1708 0.1739 0.1724 0.1824 0.2164 0.1925 0.2750 0.2648 0.2504 0.2398 0.2432 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.05826947 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402778.63606422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05621678 PAW double counting = 63206.97591875 -61585.81030854 entropy T*S EENTRO = -0.00062953 eigenvalues EBANDS = -2473.03906972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13773312 eV energy without entropy = -415.13710358 energy(sigma->0) = -415.13752327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10929 total energy-change (2. order) :-0.2591058E-01 (-0.3340000E-04) number of electron 674.0000010 magnetization 0.0362562 augmentation part 200.2675936 magnetization 0.0121786 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.335490 electrons x Angstroem Tr[quadrupol] -14415.643739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003293 eV added-field ion interaction -12.830817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10911E-01 rms(broyden)= 0.10911E-01 rms(prec ) = 0.14094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 18.1680 9.3273 2.4865 2.4865 2.3467 2.2100 2.2100 1.4739 1.4739 0.9297 0.9297 1.0881 1.0881 0.7112 0.7112 0.6991 0.6377 0.6377 0.5289 0.4479 0.4479 0.4022 0.3690 0.3690 0.3424 0.1671 0.1704 0.1745 0.1722 0.1824 0.1926 0.2115 0.3109 0.3109 0.2861 0.2713 0.2648 0.2400 0.2426 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.81817199 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402779.28681743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03851121 PAW double counting = 63209.77905494 -61588.62675736 entropy T*S EENTRO = -0.00068512 eigenvalues EBANDS = -2472.14305583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16364370 eV energy without entropy = -415.16295859 energy(sigma->0) = -415.16341533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) :-0.3241730E-01 (-0.2004981E-04) number of electron 674.0000010 magnetization -0.0083054 augmentation part 200.2680534 magnetization -0.0122887 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.343884 electrons x Angstroem Tr[quadrupol] -14415.702204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003460 eV added-field ion interaction -13.151844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57673E-02 rms(broyden)= 0.57670E-02 rms(prec ) = 0.71972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3686 18.2996 9.3562 2.5690 2.5690 2.5989 2.2018 2.2018 1.4843 1.3327 1.3327 0.9491 0.9491 1.0363 1.0363 0.6597 0.6597 0.6364 0.6364 0.5252 0.4297 0.4297 0.4280 0.4280 0.3695 0.3695 0.3302 0.3128 0.2091 0.1671 0.1681 0.1823 0.1720 0.1720 0.1924 0.2990 0.2794 0.2682 0.2640 0.2473 0.2473 0.2400 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.49697742 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402780.58094552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00831263 PAW double counting = 63209.75814117 -61588.61585567 entropy T*S EENTRO = -0.00065106 eigenvalues EBANDS = -2470.51997387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19606100 eV energy without entropy = -415.19540995 energy(sigma->0) = -415.19584398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9499 total energy-change (2. order) :-0.1064561E-01 (-0.9651252E-05) number of electron 674.0000010 magnetization -0.0155044 augmentation part 200.2668729 magnetization -0.0092055 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.355294 electrons x Angstroem Tr[quadrupol] -14415.781315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003693 eV added-field ion interaction -14.648263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35798E-02 rms(broyden)= 0.35793E-02 rms(prec ) = 0.39232E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 18.5175 9.6719 3.0034 2.5535 2.5535 2.3354 2.0374 1.6817 1.2330 1.2330 1.2686 1.2686 0.9125 0.9125 0.7264 0.7264 0.6332 0.6332 0.6154 0.5427 0.4571 0.4571 0.4016 0.4016 0.3673 0.3673 0.3160 0.3116 0.2984 0.1566 0.2017 0.1914 0.1671 0.1709 0.1715 0.1823 0.2752 0.2664 0.2560 0.2471 0.2471 0.2396 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.00032513 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402783.79649084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00619080 PAW double counting = 63210.87871771 -61589.74957438 entropy T*S EENTRO = -0.00069695 eigenvalues EBANDS = -2465.80311198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20670661 eV energy without entropy = -415.20600966 energy(sigma->0) = -415.20647429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9224 total energy-change (2. order) :-0.6202186E-02 (-0.8555453E-05) number of electron 674.0000010 magnetization -0.0138832 augmentation part 200.2676239 magnetization -0.0055291 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.363417 electrons x Angstroem Tr[quadrupol] -14415.799287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003864 eV added-field ion interaction -16.067457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28217E-02 rms(broyden)= 0.28214E-02 rms(prec ) = 0.30718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 18.5236 10.5070 3.3368 2.5409 2.5409 2.3787 2.0891 1.6381 1.4021 1.4021 1.2364 1.2364 0.9348 0.9348 0.7430 0.7430 0.7355 0.6327 0.6327 0.5369 0.5100 0.4305 0.4305 0.4217 0.3890 0.3621 0.3621 0.1448 0.1671 0.1714 0.1711 0.1823 0.1912 0.2006 0.3152 0.2987 0.3107 0.2745 0.2665 0.2548 0.2400 0.2459 0.2459 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.58096048 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402785.47636496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00240955 PAW double counting = 63210.74897148 -61589.62672156 entropy T*S EENTRO = -0.00066691 eigenvalues EBANDS = -2462.69943077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21290879 eV energy without entropy = -415.21224188 energy(sigma->0) = -415.21268649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8530 total energy-change (2. order) :-0.2980615E-02 (-0.5663976E-05) number of electron 674.0000010 magnetization 0.0054853 augmentation part 200.2672678 magnetization 0.0128004 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.370227 electrons x Angstroem Tr[quadrupol] -14415.800469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004010 eV added-field ion interaction -17.473178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24590E-02 rms(broyden)= 0.24587E-02 rms(prec ) = 0.28802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 11.6709 11.6709 3.5273 2.2907 2.2907 2.2409 2.0803 1.5842 1.5842 1.3175 0.9361 0.9361 0.8831 0.8831 0.6147 0.6147 0.5802 0.5802 0.4340 0.4340 0.1289 0.4224 0.4034 0.3871 0.3603 0.1997 0.1823 0.1670 0.1715 0.1715 0.3220 0.3106 0.3048 0.2756 0.2668 0.2355 0.2411 0.2530 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.17509338 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402786.90059095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00196000 PAW double counting = 63210.28873017 -61589.16519673 entropy T*S EENTRO = -0.00069118 eigenvalues EBANDS = -2459.87312800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21588941 eV energy without entropy = -415.21519822 energy(sigma->0) = -415.21565901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7261 total energy-change (2. order) :-0.9944429E-03 (-0.2120296E-05) number of electron 674.0000010 magnetization -0.0060335 augmentation part 200.2667347 magnetization -0.0037132 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.372901 electrons x Angstroem Tr[quadrupol] -14415.820280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004068 eV added-field ion interaction -17.599353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25957E-02 rms(broyden)= 0.25955E-02 rms(prec ) = 0.34722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 11.9588 11.9588 3.6857 2.3438 2.3438 2.5402 2.0654 1.5858 1.5858 1.3642 0.9401 0.9401 0.8505 0.8505 0.8109 0.6410 0.6410 0.5162 0.4368 0.4368 0.4850 0.4186 0.1288 0.3876 0.3804 0.3578 0.3104 0.3104 0.1973 0.1824 0.1670 0.1714 0.1716 0.2218 0.2759 0.2668 0.2637 0.2411 0.2480 0.2480 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.04886093 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402787.48449853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00275527 PAW double counting = 63210.09344619 -61588.96668700 entropy T*S EENTRO = -0.00069216 eigenvalues EBANDS = -2459.16800246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21688385 eV energy without entropy = -415.21619169 energy(sigma->0) = -415.21665313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6560 total energy-change (2. order) :-0.7987352E-03 (-0.1013387E-05) number of electron 674.0000010 magnetization -0.0066461 augmentation part 200.2663650 magnetization -0.0029373 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.375660 electrons x Angstroem Tr[quadrupol] -14415.800838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004128 eV added-field ion interaction -18.850387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14281E-02 rms(broyden)= 0.14278E-02 rms(prec ) = 0.18702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 12.1071 12.1071 3.6873 2.3597 2.3597 2.6776 2.0036 1.6150 1.6150 1.3625 0.9314 0.9314 0.9831 0.9831 0.8649 0.6246 0.6246 0.5759 0.5759 0.4298 0.4298 0.1281 0.4045 0.4045 0.3838 0.3617 0.3392 0.1946 0.1824 0.1670 0.1715 0.1715 0.3098 0.3106 0.2119 0.2758 0.2671 0.2631 0.2411 0.2478 0.2478 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.79776627 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402788.30455990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00366198 PAW double counting = 63209.96659252 -61588.83870011 entropy T*S EENTRO = -0.00070809 eigenvalues EBANDS = -2457.09966916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21768259 eV energy without entropy = -415.21697450 energy(sigma->0) = -415.21744656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6583 total energy-change (2. order) :-0.5132608E-03 (-0.7365062E-06) number of electron 674.0000010 magnetization 0.0000170 augmentation part 200.2664648 magnetization 0.0026026 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.376840 electrons x Angstroem Tr[quadrupol] -14415.700124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004154 eV added-field ion interaction -21.158306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84542E-03 rms(broyden)= 0.84486E-03 rms(prec ) = 0.10363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 12.2610 12.2610 3.8158 2.3517 2.3517 2.5566 2.0607 1.9185 1.4858 1.4002 1.4002 0.9300 0.9300 0.8541 0.8541 0.6652 0.6652 0.6463 0.5610 0.4836 0.4331 0.4331 0.1291 0.4153 0.3864 0.3864 0.3550 0.1940 0.1824 0.1670 0.1714 0.1715 0.2094 0.3113 0.3113 0.2914 0.2758 0.2665 0.2623 0.2411 0.2478 0.2478 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.48982077 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402788.57136219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00341475 PAW double counting = 63209.70868320 -61588.57857084 entropy T*S EENTRO = -0.00070415 eigenvalues EBANDS = -2454.52741128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21819585 eV energy without entropy = -415.21749169 energy(sigma->0) = -415.21796113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5588 total energy-change (2. order) :-0.2146252E-03 (-0.4418841E-06) number of electron 674.0000010 magnetization 0.0001086 augmentation part 200.2664352 magnetization 0.0007305 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.378308 electrons x Angstroem Tr[quadrupol] -14415.600396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004187 eV added-field ion interaction -23.498188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60158E-03 rms(broyden)= 0.60084E-03 rms(prec ) = 0.78239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 12.2717 12.2717 4.0524 2.3602 2.3602 2.3990 2.3990 1.9381 1.4723 1.4723 1.4574 0.9332 0.9332 0.8662 0.8662 0.6932 0.6932 0.6455 0.5758 0.5294 0.4303 0.4303 0.1320 0.4119 0.3878 0.3878 0.3583 0.3583 0.1670 0.1715 0.1715 0.1823 0.1927 0.2094 0.3067 0.3118 0.2814 0.2755 0.2665 0.2594 0.2410 0.2479 0.2479 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.14990638 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402788.92129509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00381151 PAW double counting = 63209.59344162 -61588.46203479 entropy T*S EENTRO = -0.00070636 eigenvalues EBANDS = -2451.83946766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21841047 eV energy without entropy = -415.21770412 energy(sigma->0) = -415.21817502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4399 total energy-change (2. order) :-0.1076747E-03 (-0.2090960E-06) number of electron 674.0000010 magnetization 0.0035190 augmentation part 200.2664347 magnetization 0.0040215 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.379961 electrons x Angstroem Tr[quadrupol] -14415.504349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004224 eV added-field ion interaction -25.868149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37064E-03 rms(broyden)= 0.36946E-03 rms(prec ) = 0.52918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 11.1825 4.9496 4.8702 2.3055 2.3055 2.4371 2.4371 2.1484 1.2995 1.1338 1.0658 1.0658 0.7633 0.7633 0.5859 0.5859 0.7000 0.6080 0.6080 0.6008 0.0830 0.4566 0.3772 0.3651 0.3651 0.1670 0.1710 0.1810 0.1949 0.2025 0.3213 0.3114 0.2920 0.2796 0.2738 0.2355 0.2617 0.2422 0.2523 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.77990929 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402789.34091872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00426226 PAW double counting = 63209.54901008 -61588.41761453 entropy T*S EENTRO = -0.00070577 eigenvalues EBANDS = -2449.05039466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21851815 eV energy without entropy = -415.21781238 energy(sigma->0) = -415.21828289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5079 total energy-change (2. order) :-0.2711557E-04 (-0.2102865E-06) number of electron 674.0000010 magnetization -0.0032018 augmentation part 200.2664195 magnetization -0.0033400 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.381449 electrons x Angstroem Tr[quadrupol] -14415.467451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004257 eV added-field ion interaction -27.107573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30787E-03 rms(broyden)= 0.30645E-03 rms(prec ) = 0.37318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2092 11.3452 5.1886 5.1886 2.2029 2.2029 2.5495 2.5495 2.1365 1.3767 1.3767 1.2282 0.9649 0.9649 0.5726 0.5726 0.7381 0.7381 0.6639 0.6063 0.6063 0.5809 0.0766 0.4399 0.3799 0.3748 0.3409 0.1670 0.1710 0.1808 0.1940 0.2003 0.3140 0.3036 0.2888 0.2795 0.2735 0.2358 0.2613 0.2422 0.2511 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.54045188 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402789.80690605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00486899 PAW double counting = 63209.55793179 -61588.42664893 entropy T*S EENTRO = -0.00070475 eigenvalues EBANDS = -2447.34547210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21854526 eV energy without entropy = -415.21784051 energy(sigma->0) = -415.21831035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5364 total energy-change (2. order) :-0.8963475E-04 (-0.1976171E-06) number of electron 674.0000010 magnetization -0.0059305 augmentation part 200.2665258 magnetization -0.0047709 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.380508 electrons x Angstroem Tr[quadrupol] -14416.343710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004236 eV added-field ion interaction -10.011384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14471E-02 rms(broyden)= 0.14467E-02 rms(prec ) = 0.21429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1976 11.4694 5.0714 5.0714 2.2316 2.2316 2.5721 2.5721 2.1784 1.4196 1.4196 1.3187 1.0306 1.0306 0.5628 0.5628 0.7344 0.7344 0.0224 0.6294 0.6294 0.6327 0.5855 0.4952 0.3992 0.3777 0.3731 0.3409 0.1670 0.1711 0.1807 0.1936 0.1998 0.3128 0.3038 0.2857 0.2796 0.2735 0.2357 0.2612 0.2422 0.2470 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.63666144 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402790.04220062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00480262 PAW double counting = 63209.48967432 -61588.35860350 entropy T*S EENTRO = -0.00069733 eigenvalues EBANDS = -2464.20620572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21863490 eV energy without entropy = -415.21793757 energy(sigma->0) = -415.21840245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3261 total energy-change (2. order) :-0.9832780E-05 (-0.2976174E-07) number of electron 674.0000010 magnetization -0.0059305 augmentation part 200.2665258 magnetization -0.0047709 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.379810 electrons x Angstroem Tr[quadrupol] -14416.745729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004220 eV added-field ion interaction -2.060571 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58749053 Ewald energy TEWEN = 352816.30730059 -Hartree energ DENC = -402790.01108859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00461365 PAW double counting = 63209.44581356 -61588.31451684 entropy T*S EENTRO = -0.00069608 eigenvalues EBANDS = -2472.18819486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21864473 eV energy without entropy = -415.21794865 energy(sigma->0) = -415.21841270 -------------------------------------------------------------------------------------------------------- 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 -73.7301 2 -73.7188 3 -73.7252 4 -73.7249 5 -73.7349 6 -73.7321 7 -73.7306 8 -73.7361 9 -73.7284 10 -73.7198 11 -73.7260 12 -73.7130 13 -73.7256 14 -73.7141 15 -73.7362 16 -73.7297 17 -74.2376 18 -74.2539 19 -74.2426 20 -74.2415 21 -74.2312 22 -74.2514 23 -74.2460 24 -74.2640 25 -74.2480 26 -74.2396 27 -74.2390 28 -74.2360 29 -74.2482 30 -74.2408 31 -74.2390 32 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defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70796 E6 (eV) : -19.9377 E8 (eV) : -17.7703 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388444.04062387672.24968************ -501.72156 -134.01535 3.50318 Hartree398702.41116398090.32837************ -292.60142 -97.39639 68.19705 E(xc) -2992.27287 -2992.69346 -3011.82441 -0.71161 -0.14226 -0.23609 Local ************************805101.43684 769.85367 232.52847 -77.24384 n-local 306.59024 306.34850 240.98790 -3.99674 -0.16337 -0.83067 augment 3336.60118 3336.04991 3452.60810 0.96944 -0.10600 -0.06028 Kinetic 9856.84422 9857.93822 10199.65214 26.42837 -5.65092 2.77421 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.67085 -39.60694 -26.67465 0.01329 0.01544 -0.01920 ------------------------------------------------------------------------------------- Total -55.08326 -56.33660 6.68826 -1.76656 -4.93038 -3.91563 in kB -28.53627 -29.18557 3.46490 -0.91518 -2.55422 -2.02852 external pressure = -18.09 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.866E+00 0.370E+00 0.287E+04 0.853E+00 -.330E+00 -.287E+04 0.174E-01 -.424E-01 -.996E+00 -.426E-03 0.952E-03 0.342E-01 -.217E+00 -.181E+01 0.287E+04 0.225E+00 0.180E+01 -.287E+04 -.421E-02 0.203E-02 -.101E+01 0.841E-03 -.130E-02 0.338E-01 -.315E+00 -.337E+00 0.287E+04 0.315E+00 0.351E+00 -.287E+04 -.674E-02 -.207E-01 -.106E+01 0.195E-02 0.761E-03 0.339E-01 0.271E+00 -.254E+01 0.287E+04 -.278E+00 0.253E+01 -.287E+04 0.273E-02 0.109E-01 -.105E+01 0.134E-02 -.238E-03 0.335E-01 -.156E-01 0.204E+01 0.287E+04 0.586E-02 -.202E+01 -.287E+04 0.165E-01 -.226E-01 -.105E+01 -.760E-03 0.113E-02 0.335E-01 -.344E+00 -.143E+00 0.286E+04 0.335E+00 0.117E+00 -.286E+04 0.510E-02 0.225E-01 -.110E+01 0.145E-03 0.167E-03 0.335E-01 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-.368E+01 0.742E-04 0.913E-04 -.186E-01 ----------------------------------------------------------------------------------------------- -.568E+02 0.687E+01 -.953E+01 0.483E-12 0.853E-13 0.568E-11 0.568E+02 -.687E+01 0.489E+01 -.105E-02 0.968E-03 0.464E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00434 6.36750 0.01851 0.003981 -0.002157 -0.011173 9.62028 8.76717 0.01259 0.004659 -0.004352 -0.000948 8.23511 6.36775 0.01666 -0.004182 -0.005950 -0.035609 6.84651 8.76865 0.01948 -0.002355 -0.004119 -0.020482 12.38998 3.96536 0.02084 0.006006 -0.004585 -0.016781 11.00703 1.56328 0.02832 -0.003594 -0.002697 -0.011109 9.62076 3.96497 0.02004 -0.000876 -0.005575 -0.025247 2.69296 1.56673 0.02419 0.001206 0.002926 0.000870 15.16090 8.76713 0.02266 0.003389 -0.001441 -0.011362 13.77324 6.36761 0.01433 0.001751 -0.000338 -0.011269 12.38954 8.76567 0.01890 0.002315 -0.005197 -0.000192 5.45971 6.36761 0.01087 0.000224 -0.005472 -0.020140 8.23278 1.56135 0.02423 0.001061 0.000483 -0.008576 6.84865 3.96336 0.01567 -0.003341 -0.002597 -0.015087 5.46165 1.56414 0.02846 0.001897 -0.000700 -0.001250 4.07515 3.96361 0.02124 0.002205 -0.001369 -0.016555 12.39090 7.16298 2.31682 0.002588 -0.001452 0.006333 11.00953 4.76033 2.31365 -0.002362 0.001616 -0.015301 9.62305 7.16594 2.31095 -0.003498 0.003984 -0.012933 13.77759 4.76225 2.30997 0.014973 0.002621 0.011219 11.00771 9.56212 2.32079 -0.001611 0.000914 0.008722 4.08666 2.36662 2.33257 0.010121 0.016239 0.004618 8.23963 9.57071 2.31020 -0.001788 -0.006694 0.013645 12.40171 2.36251 2.32305 0.003340 0.010714 -0.000960 8.23704 4.75996 2.30418 0.001278 0.016256 -0.028260 6.84680 7.16470 2.30054 0.007502 0.008339 -0.009365 5.46382 4.76002 2.30380 -0.001616 0.012271 0.014560 15.16109 7.16198 2.30766 0.006654 0.001485 0.001288 9.62231 2.35833 2.31607 0.004775 0.004547 -0.010149 13.77512 9.56306 2.32311 0.008737 0.002887 -0.006624 6.84876 2.36239 2.32229 -0.003905 -0.000718 -0.009824 16.55037 9.56391 2.32394 0.004259 -0.001154 -0.006970 5.47134 3.16375 4.59171 -0.013889 0.001257 -0.052041 4.07254 5.55888 4.55207 0.023493 0.007414 -0.000933 2.69623 3.15914 4.58662 0.031591 0.016093 0.008951 12.39020 5.55460 4.57168 0.001122 0.010442 -0.022872 6.84639 0.75864 4.58743 0.006380 0.012178 -0.022528 11.00611 7.96143 4.58128 0.007826 0.017122 -0.027955 4.07914 0.76472 4.58594 0.004214 0.006954 -0.014044 13.77889 7.96760 4.57290 0.003158 -0.005325 -0.012346 9.63081 5.55913 4.55732 0.002851 0.008688 -0.048420 8.24630 3.15275 4.55928 -0.021262 0.031695 -0.006452 6.85594 5.56741 4.53765 0.010267 -0.015813 0.006178 11.01963 3.14513 4.56944 -0.005259 0.026825 -0.036698 8.23391 7.98526 4.55031 0.009113 -0.010637 -0.021459 1.30947 0.76508 4.58664 0.006682 0.000727 -0.027492 5.46370 7.97115 4.56529 -0.000054 -0.001334 -0.029770 9.62399 0.75909 4.58590 -0.000313 0.007384 -0.032783 6.84472 3.95345 6.82151 0.026766 0.083609 0.061239 5.45635 1.54671 6.89259 0.017198 0.024166 0.001682 4.05069 3.96645 6.86971 0.068524 0.036047 0.044687 8.23653 1.55024 6.87631 0.012709 0.055372 0.032696 5.46515 6.38204 6.80909 0.040543 0.006418 -0.042054 15.16054 8.76349 6.88700 0.016010 0.003709 -0.014921 13.76409 6.37091 6.84540 0.013470 0.008955 0.020210 12.39124 8.76091 6.88815 0.003489 0.012930 -0.011103 2.68734 1.55582 6.89404 0.010660 0.008588 -0.012640 12.38912 3.95759 6.88250 0.010698 0.015947 -0.023202 11.00764 1.55416 6.89255 0.003325 0.013374 -0.026729 9.65361 3.95625 6.83167 -0.063852 0.001129 0.012917 9.62499 8.77064 6.88311 -0.000137 -0.000698 -0.025226 8.26459 6.40085 6.80090 -0.024322 0.048877 -0.180783 6.85289 8.77047 6.88037 0.000245 -0.011136 -0.029112 11.01209 6.36413 6.88166 -0.002918 0.008334 -0.041848 8.26829 3.76972 9.29971 -1.954390 3.635852 -0.798451 8.03871 5.33153 8.84831 4.701732 6.339761 -3.387274 5.54678 4.79338 9.46164 1.575796 -0.180283 0.091549 4.65469 6.04877 9.41242 0.123910 1.238608 0.062625 7.60165 4.67193 9.19442 -3.240870 -9.907649 3.169488 4.65290 5.09850 9.37948 -1.788285 -1.115386 -0.058297 8.71636 3.75839 11.13029 3.805600 0.215449 -1.536579 6.59368 4.96571 11.65952 -4.962959 7.392375 -1.009146 7.47910 3.97288 11.72733 1.477347 -8.076734 4.285848 ----------------------------------------------------------------------------------- total drift: -0.000223 0.000330 0.007053 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.9266015815 eV energy without entropy= -452.9259054984 energy(sigma->0) = -452.92636955 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.201 7.792 16 0.376 0.214 7.202 7.792 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.366 0.273 7.197 7.836 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.274 7.199 7.838 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.189 7.832 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.367 0.275 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.367 0.275 7.199 7.840 45 0.366 0.274 7.200 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.362 0.220 7.208 7.790 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.207 7.781 52 0.375 0.215 7.206 7.796 53 0.373 0.217 7.216 7.806 54 0.375 0.215 7.203 7.793 55 0.377 0.217 7.206 7.800 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.792 58 0.376 0.216 7.202 7.794 59 0.375 0.215 7.202 7.792 60 0.378 0.218 7.213 7.809 61 0.377 0.217 7.200 7.794 62 0.383 0.222 7.222 7.827 63 0.375 0.215 7.202 7.793 64 0.376 0.216 7.203 7.794 65 0.971 0.446 0.239 1.656 66 1.332 0.879 0.467 2.679 67 1.210 0.698 0.380 2.288 68 1.210 0.673 0.375 2.258 69 0.148 0.647 0.000 0.795 70 0.146 0.645 0.000 0.792 71 0.155 0.634 0.000 0.789 72 0.155 0.641 0.000 0.796 73 0.514 0.729 0.167 1.410 -------------------------------------------------- tot 29.53 21.62 462.50 513.65 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): 6015.182 User time (sec): 4830.706 System time (sec): 1184.477 Elapsed time (sec): 6028.122 Maximum memory used (kb): 218404. Average memory used (kb): N/A Minor page faults: 180030 Major page faults: 0 Voluntary context switches: 3709