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 00:02:37 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 29 2.77 18 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 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 2.78 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 2.78 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 2.73 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 60 2.76 48 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 2.72 33 2.73 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 2.33 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 0.550 0.392 0.320- 69 1.13 66 1.64 66 0.447 0.554 0.305- 69 0.84 65 1.64 62 2.33 49 2.72 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 0.84 65 1.13 70 0.154 0.531 0.323- 67 0.95 68 0.95 71 0.590 0.392 0.383- 72 0.337 0.517 0.401- 73 0.467 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) 0.660967780 0.663176280 0.000636870 0.411167700 0.913101250 0.000432390 0.411180670 0.663201990 0.000572410 0.160905690 0.913257190 0.000668140 0.911040210 0.412993150 0.000717530 0.911391130 0.162816840 0.000974130 0.661285990 0.412952250 0.000689100 0.161310950 0.163177020 0.000833960 0.910913790 0.913096920 0.000777110 0.910707340 0.663186300 0.000492680 0.661024230 0.912944970 0.000649270 0.160854100 0.663187430 0.000372130 0.661263610 0.162613630 0.000833300 0.411334270 0.412783890 0.000537880 0.411170550 0.162906660 0.000980500 0.161161360 0.412809850 0.000732780 0.744607040 0.746026280 0.079745640 0.745131920 0.495791580 0.079635780 0.494802890 0.746334350 0.079543050 0.994699320 0.495990430 0.079511410 0.494913210 0.995895970 0.079881820 0.245366770 0.246487870 0.080292460 0.244793060 0.996795120 0.079516040 0.995570040 0.246061140 0.079961310 0.495082390 0.495749270 0.079308700 0.244457790 0.746206710 0.079180970 0.244944120 0.495756870 0.079296500 0.994518120 0.745922310 0.079427530 0.745089830 0.245623880 0.079718450 0.744472660 0.995995440 0.079961580 0.494714040 0.246046550 0.079934770 0.994744320 0.996091050 0.079987540 0.328746590 0.329516920 0.158055980 0.077850270 0.578964000 0.156684100 0.078686290 0.329031850 0.157878970 0.828301570 0.578515640 0.157360970 0.578013520 0.079015150 0.157902460 0.578123730 0.829186930 0.157690730 0.328104880 0.079651090 0.157852050 0.827897120 0.829831180 0.157400450 0.579178990 0.578988840 0.156863410 0.579614040 0.328359520 0.156929050 0.328461400 0.579859120 0.156181630 0.830162880 0.327564500 0.157280090 0.326833740 0.831679340 0.156620170 0.078270670 0.079694780 0.157874760 0.077703160 0.830216770 0.157130690 0.828521270 0.079067090 0.157847890 0.411486220 0.411761870 0.234792290 0.411598150 0.161094360 0.237248760 0.158790230 0.413132770 0.236468350 0.662180910 0.161459170 0.236681300 0.160581160 0.664724430 0.234359110 0.911069880 0.912727850 0.237052350 0.909709730 0.663543790 0.235623320 0.661425410 0.912455970 0.237094250 0.161371440 0.162049950 0.237299870 0.911369980 0.412190670 0.236901310 0.911922990 0.161871720 0.237245020 0.664723130 0.412052180 0.235136160 0.411411210 0.913475910 0.236921040 0.412119520 0.666671190 0.234089650 0.161383350 0.913459690 0.236823860 0.661846120 0.662833540 0.236871580 0.549659960 0.392440960 0.320090530 0.447269450 0.554440590 0.304704090 0.250581030 0.499195840 0.325635290 0.104913180 0.629710160 0.323931970 0.442194350 0.487291300 0.316208650 0.154287370 0.530926370 0.322893180 0.590092880 0.391656530 0.383277630 0.337111180 0.516607340 0.401458050 0.467008270 0.414422100 0.403616610 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) 0.66096778 0.66317628 0.00063687 0.41116770 0.91310125 0.00043239 0.41118067 0.66320199 0.00057241 0.16090569 0.91325719 0.00066814 0.91104021 0.41299315 0.00071753 0.91139113 0.16281684 0.00097413 0.66128599 0.41295225 0.00068910 0.16131095 0.16317702 0.00083396 0.91091379 0.91309692 0.00077711 0.91070734 0.66318630 0.00049268 0.66102423 0.91294497 0.00064927 0.16085410 0.66318743 0.00037213 0.66126361 0.16261363 0.00083330 0.41133427 0.41278389 0.00053788 0.41117055 0.16290666 0.00098050 0.16116136 0.41280985 0.00073278 0.74460704 0.74602628 0.07974564 0.74513192 0.49579158 0.07963578 0.49480289 0.74633435 0.07954305 0.99469932 0.49599043 0.07951141 0.49491321 0.99589597 0.07988182 0.24536677 0.24648787 0.08029246 0.24479306 0.99679512 0.07951604 0.99557004 0.24606114 0.07996131 0.49508239 0.49574927 0.07930870 0.24445779 0.74620671 0.07918097 0.24494412 0.49575687 0.07929650 0.99451812 0.74592231 0.07942753 0.74508983 0.24562388 0.07971845 0.74447266 0.99599544 0.07996158 0.49471404 0.24604655 0.07993477 0.99474432 0.99609105 0.07998754 0.32874659 0.32951692 0.15805598 0.07785027 0.57896400 0.15668410 0.07868629 0.32903185 0.15787897 0.82830157 0.57851564 0.15736097 0.57801352 0.07901515 0.15790246 0.57812373 0.82918693 0.15769073 0.32810488 0.07965109 0.15785205 0.82789712 0.82983118 0.15740045 0.57917899 0.57898884 0.15686341 0.57961404 0.32835952 0.15692905 0.32846140 0.57985912 0.15618163 0.83016288 0.32756450 0.15728009 0.32683374 0.83167934 0.15662017 0.07827067 0.07969478 0.15787476 0.07770316 0.83021677 0.15713069 0.82852127 0.07906709 0.15784789 0.41148622 0.41176187 0.23479229 0.41159815 0.16109436 0.23724876 0.15879023 0.41313277 0.23646835 0.66218091 0.16145917 0.23668130 0.16058116 0.66472443 0.23435911 0.91106988 0.91272785 0.23705235 0.90970973 0.66354379 0.23562332 0.66142541 0.91245597 0.23709425 0.16137144 0.16204995 0.23729987 0.91136998 0.41219067 0.23690131 0.91192299 0.16187172 0.23724502 0.66472313 0.41205218 0.23513616 0.41141121 0.91347591 0.23692104 0.41211952 0.66667119 0.23408965 0.16138335 0.91345969 0.23682386 0.66184612 0.66283354 0.23687158 0.54965996 0.39244096 0.32009053 0.44726945 0.55444059 0.30470409 0.25058103 0.49919584 0.32563529 0.10491318 0.62971016 0.32393197 0.44219435 0.48729130 0.31620865 0.15428737 0.53092637 0.32289318 0.59009288 0.39165653 0.38327763 0.33711118 0.51660734 0.40145805 0.46700827 0.41442210 0.40361661 position of ions in cartesian coordinates (Angst): 11.00436724 6.36751126 0.01850261 9.62030534 8.76717498 0.01256197 8.23514525 6.36775811 0.01662989 6.84654011 8.76867224 0.01941108 12.39001755 3.96536880 0.02084598 11.00706847 1.56329183 0.02830083 9.62079097 3.96497610 0.02002002 2.69300178 1.56675011 0.02422855 15.16091585 8.76713341 0.02257692 13.77326010 6.36760747 0.01431354 12.38957317 8.76567445 0.01886286 5.45971910 6.36761832 0.01081127 8.23280339 1.56134070 0.02420937 6.84866816 3.96335959 0.01562671 5.46167125 1.56415424 0.02848589 4.07517023 3.96360884 0.02128903 12.39094206 7.16299856 2.31680316 11.00959797 4.76036095 2.31361146 9.62309640 7.16595650 2.31091743 13.77762889 4.76227022 2.30999821 11.00775170 9.56213151 2.32075952 4.08674966 2.36666228 2.33268960 8.23967921 9.57076473 2.31013273 12.40181212 2.36256502 2.32306889 8.23708950 4.75995471 2.30410900 6.84683795 7.16473096 2.30039813 5.46387385 4.76002768 2.30375456 15.16110465 7.16200029 2.30756130 9.62233936 2.35836665 2.31601322 13.77514357 9.56308657 2.32307674 6.84879126 2.36242493 2.32229784 16.55041024 9.56400457 2.32383094 5.47144065 3.16386873 4.59190739 4.07257569 5.55894398 4.55205097 2.69635835 3.15921132 4.58676483 12.39026813 5.55463903 4.57171568 6.84639410 0.75866685 4.58744727 11.00615523 7.96146857 4.58129600 4.07920751 0.76477285 4.58598273 13.77893899 7.96765436 4.57286267 9.63089436 5.55918248 4.55726036 8.24636678 3.15275592 4.55916736 6.85603807 5.56753851 4.53745301 11.01976936 3.14512250 4.56936592 8.23394500 7.98539954 4.55019365 1.30956300 0.76519234 4.58664252 5.46375169 7.97135662 4.56502549 9.62403620 0.75916555 4.58586188 6.84468729 3.95354662 6.82128226 5.45636561 1.54675338 6.89264864 4.05067184 3.96670937 6.86997584 8.23657371 1.55025611 6.87616256 5.46521332 6.38237588 6.80869734 15.16060048 8.76358977 6.88694245 13.76418143 6.37103992 6.84542568 12.39131026 8.76097930 6.88815975 2.68742457 1.55592851 6.89413351 12.38922517 3.95766376 6.88255438 11.00772593 1.55421723 6.89253998 9.65390870 3.95633405 6.83127251 9.62508202 8.77077229 6.88312758 8.26478552 6.40106776 6.80086887 6.85295843 8.77061655 6.88030427 11.01220534 6.36422043 6.88169065 8.26950113 3.76803620 9.29940184 8.03234461 5.32348156 8.85238865 5.54543346 4.79304708 9.46049049 4.65392821 6.04618509 9.41100494 7.60383880 4.67874520 9.18662386 4.65373194 5.09770892 9.38082558 8.71342839 3.76050447 11.13513948 6.60130427 4.96022423 11.66332452 7.47500151 3.97908892 11.72603590 -------------------------------------------------------------------------------------------------------- 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 4627 (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 : 9016 total energy-change (2. order) : 0.4234824E+04 (-0.2540156E+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] -14414.242223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852215 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403284.43628084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60077546 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00408296 eigenvalues EBANDS = 2452.91907328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.82365604 eV energy without entropy = 4234.82773899 energy(sigma->0) = 4234.82501702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.4336437E+04 (-0.3938028E+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] -14414.242223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852215 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403284.43628084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60077546 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00079805 eigenvalues EBANDS = -1883.52124867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.61338100 eV energy without entropy = -101.61258295 energy(sigma->0) = -101.61311498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3233403E+03 (-0.3022460E+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] -14414.242223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852215 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403284.43628084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60077546 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01037500 eigenvalues EBANDS = -2206.87271543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.95367471 eV energy without entropy = -424.96404971 energy(sigma->0) = -424.95713305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) :-0.8417219E+01 (-0.8315603E+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] -14414.242223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852215 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403284.43628084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60077546 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01129024 eigenvalues EBANDS = -2215.29085012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.37089417 eV energy without entropy = -433.38218441 energy(sigma->0) = -433.37465758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.2954418E+00 (-0.2947335E+00) number of electron 674.0000009 magnetization 69.8697468 augmentation part 188.4151698 magnetization 53.6582046 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14414.242223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10449E+02 rms(broyden)= 0.10448E+02 rms(prec ) = 0.10523E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852215 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403284.43628084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60077546 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01131307 eigenvalues EBANDS = -2215.58631471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.66633592 eV energy without entropy = -433.67764900 energy(sigma->0) = -433.67010695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4591676E+02 (-0.1120366E+02) number of electron 674.0000010 magnetization 67.0777192 augmentation part 199.6627396 magnetization 50.4409968 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.880815 electrons x Angstroem Tr[quadrupol] -14400.592323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022697 eV added-field ion interaction 7.407416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74775E+01 rms(broyden)= 0.74770E+01 rms(prec ) = 0.80417E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03700055 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402445.13941758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.68357625 PAW double counting = 52489.02404719 -50781.19576898 entropy T*S EENTRO = 0.00539932 eigenvalues EBANDS = -2931.39814051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.74957851 eV energy without entropy = -387.75497783 energy(sigma->0) = -387.75137828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11677 total energy-change (2. order) :-0.4932883E+03 (-0.5620069E+02) number of electron 674.0000008 magnetization 65.5495472 augmentation part 180.3464625 magnetization 46.3604326 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -7.196664 electrons x Angstroem Tr[quadrupol] -14408.651891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.515166 eV added-field ion interaction -361.130716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15557E+02 rms(broyden)= 0.15557E+02 rms(prec ) = 0.21078E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6194 1.0926 0.1462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 991.00639886 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403324.97229329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.62566878 PAW double counting = 56851.71207498 -55177.45465913 entropy T*S EENTRO = 0.00052206 eigenvalues EBANDS = -2134.18928121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -881.03784370 eV energy without entropy = -881.03836576 energy(sigma->0) = -881.03801772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9969 total energy-change (2. order) : 0.3741316E+03 (-0.1261378E+02) number of electron 674.0000010 magnetization 62.7674696 augmentation part 195.2100735 magnetization 50.8365554 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.094863 electrons x Angstroem Tr[quadrupol] -14416.810526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.128384 eV added-field ion interaction 92.620346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95184E+01 rms(broyden)= 0.95181E+01 rms(prec ) = 0.10681E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6328 1.4196 0.3095 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.14424393 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403062.62481550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.21886709 PAW double counting = 58997.93355296 -57348.87676821 entropy T*S EENTRO = 0.00365350 eigenvalues EBANDS = -2451.93875025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.90629123 eV energy without entropy = -506.90994473 energy(sigma->0) = -506.90750906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.7836937E+02 (-0.7194012E+01) number of electron 674.0000009 magnetization 59.9346465 augmentation part 199.3389060 magnetization 50.0053016 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.747864 electrons x Angstroem Tr[quadrupol] -14394.194523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016362 eV added-field ion interaction -26.371341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62514E+01 rms(broyden)= 0.62510E+01 rms(prec ) = 0.85395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 1.7173 0.6664 0.3846 0.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.26457870 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402423.49100034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05296885 PAW double counting = 61989.23639967 -60369.85277280 entropy T*S EENTRO = 0.01372617 eigenvalues EBANDS = -2868.99454971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.53692421 eV energy without entropy = -428.55065038 energy(sigma->0) = -428.54149960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) : 0.4563700E+02 (-0.4494438E+01) number of electron 674.0000009 magnetization 58.1016324 augmentation part 200.0985885 magnetization 44.1628039 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.582192 electrons x Angstroem Tr[quadrupol] -14423.278648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.195063 eV added-field ion interaction -121.870922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41348E+01 rms(broyden)= 0.41347E+01 rms(prec ) = 0.59813E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7033 1.8173 0.6052 0.6052 0.3631 0.1258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1231.58629623 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403095.28990352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.58310797 PAW double counting = 62602.59929561 -60976.37179393 entropy T*S EENTRO = -0.03396001 eigenvalues EBANDS = -2067.20669099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89992339 eV energy without entropy = -382.86596338 energy(sigma->0) = -382.88860339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) : 0.3158452E+01 (-0.2320900E+01) number of electron 674.0000010 magnetization 56.1571459 augmentation part 200.4230829 magnetization 39.2579980 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -1.027618 electrons x Angstroem Tr[quadrupol] -14436.806588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030893 eV added-field ion interaction -51.566173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43541E+01 rms(broyden)= 0.43535E+01 rms(prec ) = 0.55174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6884 2.1396 0.7024 0.4675 0.4675 0.1269 0.2263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.05521570 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403314.91465077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.86537426 PAW double counting = 63152.37815435 -61527.49790796 entropy T*S EENTRO = -0.00989363 eigenvalues EBANDS = -1914.85148871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.74147151 eV energy without entropy = -379.73157788 energy(sigma->0) = -379.73817363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10066 total energy-change (2. order) : 0.5242330E+01 (-0.7094191E+00) number of electron 674.0000010 magnetization 55.2889666 augmentation part 200.3842939 magnetization 39.1325419 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.356546 electrons x Angstroem Tr[quadrupol] -14432.271707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003719 eV added-field ion interaction -16.827804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31796E+01 rms(broyden)= 0.31795E+01 rms(prec ) = 0.40845E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6666 2.0795 0.5386 0.5386 0.5624 0.5624 0.1264 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.82075818 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403204.98308902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.09767418 PAW double counting = 64061.18702752 -62445.32158563 entropy T*S EENTRO = -0.00444688 eigenvalues EBANDS = -2042.52920460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.49914101 eV energy without entropy = -374.49469413 energy(sigma->0) = -374.49765872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) : 0.3901105E+01 (-0.4238283E+00) number of electron 674.0000010 magnetization 54.5535441 augmentation part 201.2104093 magnetization 38.7674553 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.197210 electrons x Angstroem Tr[quadrupol] -14421.352115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001138 eV added-field ion interaction 7.542467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21052E+01 rms(broyden)= 0.21052E+01 rms(prec ) = 0.26499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6289 2.0808 0.6170 0.6170 0.5087 0.5087 0.1265 0.3370 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.19361092 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402948.99250623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43546957 PAW double counting = 63816.28364856 -62200.38923818 entropy T*S EENTRO = -0.00273880 eigenvalues EBANDS = -2317.36000727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.59803617 eV energy without entropy = -370.59529737 energy(sigma->0) = -370.59712324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) :-0.3018103E+00 (-0.1602696E+00) number of electron 674.0000010 magnetization 53.0037119 augmentation part 201.2690159 magnetization 37.5600364 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.358682 electrons x Angstroem Tr[quadrupol] -14416.594347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003764 eV added-field ion interaction 13.718101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13704E+01 rms(broyden)= 0.13703E+01 rms(prec ) = 0.15327E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6302 2.1044 0.7434 0.7434 0.5077 0.5077 0.4660 0.1265 0.2483 0.2245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.36661881 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402855.10932317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.08699369 PAW double counting = 63821.84283935 -62205.85922688 entropy T*S EENTRO = -0.01597894 eigenvalues EBANDS = -2415.44549459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.89984648 eV energy without entropy = -370.88386753 energy(sigma->0) = -370.89452016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) :-0.4488669E+01 (-0.1121368E+00) number of electron 674.0000010 magnetization 51.0088338 augmentation part 201.2015421 magnetization 35.5596093 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.502782 electrons x Angstroem Tr[quadrupol] -14412.530588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007395 eV added-field ion interaction 14.729017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12109E+01 rms(broyden)= 0.12109E+01 rms(prec ) = 0.12759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6492 2.1063 0.8400 0.8400 0.6472 0.6472 0.4143 0.4143 0.1265 0.2458 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.37390309 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402793.53393473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.27486657 PAW double counting = 63973.49465676 -62357.43504471 entropy T*S EENTRO = -0.00785644 eigenvalues EBANDS = -2478.78883123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38851545 eV energy without entropy = -375.38065900 energy(sigma->0) = -375.38589663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10485 total energy-change (2. order) :-0.4350333E+01 (-0.1252751E+00) number of electron 674.0000010 magnetization 48.2082313 augmentation part 200.9291972 magnetization 32.8606356 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.506868 electrons x Angstroem Tr[quadrupol] -14412.091298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007516 eV added-field ion interaction 29.971690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10872E+01 rms(broyden)= 0.10872E+01 rms(prec ) = 0.11890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 2.0583 1.1408 1.1408 0.7491 0.7491 0.4625 0.4625 0.1265 0.2994 0.2575 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.61645579 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402798.44146835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.29545507 PAW double counting = 64047.13018899 -62429.41031556 entropy T*S EENTRO = -0.00701444 eigenvalues EBANDS = -2492.15587531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.73884856 eV energy without entropy = -379.73183412 energy(sigma->0) = -379.73651041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.6221842E+01 (-0.2329855E+00) number of electron 674.0000010 magnetization 45.9058148 augmentation part 200.4994140 magnetization 31.1161632 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.439897 electrons x Angstroem Tr[quadrupol] -14412.917165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005661 eV added-field ion interaction 31.261540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88740E+00 rms(broyden)= 0.88737E+00 rms(prec ) = 0.93042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7008 2.1135 1.3080 1.3080 0.7225 0.7225 0.6058 0.4031 0.4031 0.1265 0.2700 0.2344 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.90816087 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402838.84680059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.11328899 PAW double counting = 63988.66267729 -62367.85804201 entropy T*S EENTRO = -0.00575396 eigenvalues EBANDS = -2458.16794613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.96069030 eV energy without entropy = -385.95493633 energy(sigma->0) = -385.95877231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10707 total energy-change (2. order) :-0.3074863E+01 (-0.1076346E+00) number of electron 674.0000010 magnetization 43.8896655 augmentation part 200.4387531 magnetization 29.5903467 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.456559 electrons x Angstroem Tr[quadrupol] -14411.670204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006098 eV added-field ion interaction 32.445606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65974E+00 rms(broyden)= 0.65972E+00 rms(prec ) = 0.71130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 2.2210 1.4596 1.3068 0.7295 0.7295 0.7433 0.4516 0.4516 0.1265 0.3502 0.2489 0.2489 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.09178974 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402826.91657589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.18019320 PAW double counting = 63943.65956617 -62321.89797606 entropy T*S EENTRO = -0.01096288 eigenvalues EBANDS = -2473.37531245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03555293 eV energy without entropy = -389.02459005 energy(sigma->0) = -389.03189864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) :-0.3053152E+01 (-0.7140223E-01) number of electron 674.0000010 magnetization 41.5687651 augmentation part 200.5067635 magnetization 28.0119841 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.494284 electrons x Angstroem Tr[quadrupol] -14409.926027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007147 eV added-field ion interaction 35.126557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88514E+00 rms(broyden)= 0.88512E+00 rms(prec ) = 0.10934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7223 2.1074 2.1074 0.7958 0.7958 0.8941 0.8941 0.4745 0.4745 0.4687 0.1265 0.2757 0.2757 0.2303 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.77169110 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402794.60435596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.32908555 PAW double counting = 63909.97711742 -62288.43753180 entropy T*S EENTRO = -0.01480483 eigenvalues EBANDS = -2509.34363182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.08870508 eV energy without entropy = -392.07390026 energy(sigma->0) = -392.08377014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11222 total energy-change (2. order) :-0.2773212E+01 (-0.7565366E-01) number of electron 674.0000010 magnetization 39.0040261 augmentation part 200.5185910 magnetization 26.3053641 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.526761 electrons x Angstroem Tr[quadrupol] -14409.181897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008118 eV added-field ion interaction 32.719631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99167E+00 rms(broyden)= 0.99166E+00 rms(prec ) = 0.12544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7320 2.2972 2.2972 0.9485 0.9485 0.7838 0.7838 0.6052 0.4467 0.4467 0.1265 0.3290 0.3132 0.2320 0.2320 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.36379513 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402786.93198731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.62923280 PAW double counting = 63820.92604456 -62199.08205147 entropy T*S EENTRO = -0.01370877 eigenvalues EBANDS = -2515.98696748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.86191728 eV energy without entropy = -394.84820851 energy(sigma->0) = -394.85734769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11579 total energy-change (2. order) :-0.2495194E+01 (-0.8152877E-01) number of electron 674.0000010 magnetization 34.6806347 augmentation part 200.4579368 magnetization 22.9455100 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.470696 electrons x Angstroem Tr[quadrupol] -14409.883298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006482 eV added-field ion interaction 27.832776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90079E+00 rms(broyden)= 0.90078E+00 rms(prec ) = 0.11355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7903 2.6229 2.6229 1.2579 1.2579 0.7069 0.7069 0.6368 0.6368 0.4307 0.4307 0.1265 0.3231 0.2473 0.2473 0.1912 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.47857604 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402807.21461961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.95928407 PAW double counting = 63714.32174096 -62091.81768651 entropy T*S EENTRO = -0.01555871 eigenvalues EBANDS = -2492.30257321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.35711171 eV energy without entropy = -397.34155300 energy(sigma->0) = -397.35192547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12358 total energy-change (2. order) :-0.3406923E+01 (-0.1498280E+00) number of electron 674.0000010 magnetization 31.4981512 augmentation part 200.2560382 magnetization 21.6022836 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.293373 electrons x Angstroem Tr[quadrupol] -14412.402261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002518 eV added-field ion interaction 17.347462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67371E+00 rms(broyden)= 0.67369E+00 rms(prec ) = 0.80459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8091 3.3231 2.4249 1.3816 1.3816 0.7127 0.7127 0.6437 0.6437 0.4417 0.4417 0.1265 0.3522 0.2903 0.2623 0.2322 0.1915 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.99722585 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402867.06067067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.45655745 PAW double counting = 63605.33601015 -61982.05312969 entropy T*S EENTRO = -0.01974658 eigenvalues EBANDS = -2423.65400678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.76403500 eV energy without entropy = -400.74428842 energy(sigma->0) = -400.75745281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11610 total energy-change (2. order) :-0.2675656E+01 (-0.5891278E-01) number of electron 674.0000010 magnetization 30.7176495 augmentation part 200.1490330 magnetization 22.1837109 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.148256 electrons x Angstroem Tr[quadrupol] -14414.216648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000643 eV added-field ion interaction 7.439526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56792E+00 rms(broyden)= 0.56791E+00 rms(prec ) = 0.65008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7812 3.3696 2.4561 1.4087 1.4087 0.7132 0.7132 0.6194 0.6194 0.4388 0.4388 0.1265 0.3174 0.2768 0.2768 0.2453 0.2453 0.1928 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.09116482 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402904.12686699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.24267924 PAW double counting = 63556.19049266 -61932.77919378 entropy T*S EENTRO = -0.01884886 eigenvalues EBANDS = -2377.27284343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.43969109 eV energy without entropy = -403.42084223 energy(sigma->0) = -403.43340814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.6064517E+00 (-0.5719413E-02) number of electron 674.0000010 magnetization 28.6908170 augmentation part 200.1400424 magnetization 20.4452249 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.108992 electrons x Angstroem Tr[quadrupol] -14414.630172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction 4.818890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53234E+00 rms(broyden)= 0.53234E+00 rms(prec ) = 0.60012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8129 3.7085 2.4307 1.4700 1.4700 0.6955 0.6955 0.6309 0.6309 0.6178 0.6178 0.4319 0.4319 0.1265 0.3264 0.2838 0.2566 0.2353 0.1923 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.47082443 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402910.86931843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.71753470 PAW double counting = 63537.17601011 -61913.71943731 entropy T*S EENTRO = -0.01940276 eigenvalues EBANDS = -2368.03607874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.04614276 eV energy without entropy = -404.02673999 energy(sigma->0) = -404.03967517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11813 total energy-change (2. order) :-0.1441759E+01 (-0.2238483E-01) number of electron 674.0000010 magnetization 24.3229628 augmentation part 200.1043423 magnetization 16.9409358 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.015471 electrons x Angstroem Tr[quadrupol] -14415.860805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.684040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51203E+00 rms(broyden)= 0.51202E+00 rms(prec ) = 0.55389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8582 4.3512 2.3767 1.5832 1.5832 0.9098 0.9098 0.7200 0.7200 0.6526 0.6526 0.4346 0.4346 0.1265 0.3503 0.2961 0.2553 0.2362 0.1934 0.1925 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33631433 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402928.32238196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.52846517 PAW double counting = 63501.82299166 -61878.30850769 entropy T*S EENTRO = -0.02370898 eigenvalues EBANDS = -2346.75479952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.48790174 eV energy without entropy = -405.46419276 energy(sigma->0) = -405.47999874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13539 total energy-change (2. order) :-0.2508987E+01 (-0.6932251E-01) number of electron 674.0000010 magnetization 22.3256557 augmentation part 200.0607277 magnetization 17.0315054 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.187402 electrons x Angstroem Tr[quadrupol] -14418.326046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001027 eV added-field ion interaction -7.167356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50605E+00 rms(broyden)= 0.50604E+00 rms(prec ) = 0.52274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8153 4.3315 2.3726 1.5729 1.5729 0.8943 0.8943 0.7196 0.7196 0.6515 0.6515 0.4346 0.4346 0.3496 0.1265 0.2960 0.2552 0.2362 0.1936 0.1923 0.1845 0.0370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.48389795 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402961.54041826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.46496882 PAW double counting = 63447.55629913 -61824.09179166 entropy T*S EENTRO = -0.02467799 eigenvalues EBANDS = -2306.07889149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.99688825 eV energy without entropy = -407.97221026 energy(sigma->0) = -407.98866225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11428 total energy-change (2. order) :-0.8840032E+00 (-0.1158343E-01) number of electron 674.0000010 magnetization 23.9851439 augmentation part 200.0343923 magnetization 19.6460274 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.284595 electrons x Angstroem Tr[quadrupol] -14419.484466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002369 eV added-field ion interaction -8.337213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50223E+00 rms(broyden)= 0.50223E+00 rms(prec ) = 0.52008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 4.3417 2.3102 1.3213 1.4888 1.4888 0.8936 0.8936 0.7319 0.7319 0.6704 0.6704 0.4355 0.4355 0.3590 0.1265 0.3000 0.2554 0.2384 0.2384 0.1923 0.1923 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.31269929 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402973.82416987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71683305 PAW double counting = 63423.68360946 -61800.25373817 entropy T*S EENTRO = -0.01910540 eigenvalues EBANDS = -2292.73074510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.88089149 eV energy without entropy = -408.86178609 energy(sigma->0) = -408.87452303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) : 0.6897702E+00 (-0.5890182E-02) number of electron 674.0000010 magnetization 26.0042158 augmentation part 200.0607806 magnetization 20.7896568 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.214143 electrons x Angstroem Tr[quadrupol] -14418.614486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001342 eV added-field ion interaction -6.912242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49437E+00 rms(broyden)= 0.49437E+00 rms(prec ) = 0.50993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8733 4.2976 2.4775 2.3396 1.4779 1.4779 0.9756 0.9756 0.7296 0.7296 0.6790 0.6790 0.4369 0.4369 0.3629 0.1265 0.2973 0.2692 0.2692 0.2546 0.2364 0.1922 0.1922 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.73869782 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402964.23618754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31303229 PAW double counting = 63443.89043905 -61820.50500680 entropy T*S EENTRO = -0.02418288 eigenvalues EBANDS = -2303.60163844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19112126 eV energy without entropy = -408.16693838 energy(sigma->0) = -408.18306030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) : 0.5406932E+00 (-0.6501421E-02) number of electron 674.0000010 magnetization 29.1835192 augmentation part 200.0920872 magnetization 22.8454955 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.149598 electrons x Angstroem Tr[quadrupol] -14417.693760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction -4.828813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48092E+00 rms(broyden)= 0.48092E+00 rms(prec ) = 0.49876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 4.4984 4.3562 2.4047 1.5006 1.5006 1.0758 1.0758 0.7272 0.7272 0.6681 0.6681 0.4395 0.4395 0.3955 0.3955 0.3420 0.1265 0.2967 0.2548 0.2367 0.2367 0.1922 0.1922 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.82281420 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402952.41170022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.81582716 PAW double counting = 63455.22935223 -61831.89007040 entropy T*S EENTRO = -0.02622571 eigenvalues EBANDS = -2317.42415053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65042801 eV energy without entropy = -407.62420230 energy(sigma->0) = -407.64168611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11885 total energy-change (2. order) : 0.4971136E+00 (-0.8857325E-02) number of electron 674.0000010 magnetization 33.5841002 augmentation part 200.1209635 magnetization 25.4719783 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.031697 electrons x Angstroem Tr[quadrupol] -14416.470766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -2.347107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46689E+00 rms(broyden)= 0.46689E+00 rms(prec ) = 0.47830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0375 6.7765 4.5030 2.4066 1.5340 1.5340 1.1295 1.1295 0.7269 0.7269 0.6448 0.6448 0.5270 0.5270 0.4359 0.4359 0.3454 0.1265 0.2996 0.2533 0.2489 0.2375 0.1924 0.1924 0.1724 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.30514508 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402938.78937014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.46337708 PAW double counting = 63461.94034255 -61838.63313047 entropy T*S EENTRO = -0.01954204 eigenvalues EBANDS = -2333.65386169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.15331438 eV energy without entropy = -407.13377235 energy(sigma->0) = -407.14680037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12717 total energy-change (2. order) : 0.1684895E+00 (-0.1374365E-01) number of electron 674.0000010 magnetization 31.7196829 augmentation part 200.1342342 magnetization 21.9339323 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.076178 electrons x Angstroem Tr[quadrupol] -14415.595754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 7.231927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52388E+00 rms(broyden)= 0.52387E+00 rms(prec ) = 0.53685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9510 4.9650 4.7589 2.3874 1.5263 1.5263 1.1223 1.1223 0.7272 0.7272 0.4006 0.6640 0.6640 0.5362 0.4358 0.4358 0.4780 0.3397 0.1265 0.2995 0.2548 0.2488 0.2374 0.1923 0.1923 0.1723 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.88403906 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402926.95557066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.10086315 PAW double counting = 63481.88134939 -61858.72710981 entropy T*S EENTRO = -0.01054589 eigenvalues EBANDS = -2355.39157535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.98482486 eV energy without entropy = -406.97427897 energy(sigma->0) = -406.98130957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) :-0.6208023E+00 (-0.1962610E-02) number of electron 674.0000010 magnetization 18.1084507 augmentation part 200.1285956 magnetization 8.8762215 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.001073 electrons x Angstroem Tr[quadrupol] -14415.982936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.069854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48777E+00 rms(broyden)= 0.48777E+00 rms(prec ) = 0.49787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 7.0161 2.4200 2.4200 2.2108 1.6223 1.6223 1.0815 1.0815 0.7279 0.7279 0.7078 0.7078 0.6102 0.4874 0.4350 0.4350 0.1265 0.3558 0.3104 0.2839 0.2578 0.2374 0.2448 0.1922 0.1922 0.1721 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58242736 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402933.97729829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.36320291 PAW double counting = 63465.71192891 -61842.48741053 entropy T*S EENTRO = -0.01061511 eigenvalues EBANDS = -2341.02158764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.60562714 eV energy without entropy = -407.59501203 energy(sigma->0) = -407.60208877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16123 total energy-change (2. order) :-0.2265896E+01 (-0.1258573E+00) number of electron 674.0000010 magnetization 5.9350936 augmentation part 200.0568002 magnetization 2.6835282 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.399466 electrons x Angstroem Tr[quadrupol] -14422.099030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004668 eV added-field ion interaction -14.086056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62010E+00 rms(broyden)= 0.62006E+00 rms(prec ) = 0.68891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1032 9.5971 2.8804 2.8804 2.1382 1.7211 1.7211 1.0220 1.0220 0.7286 0.7286 0.7805 0.7805 0.5702 0.5702 0.4352 0.4352 0.1265 0.3503 0.3503 0.2915 0.2915 0.2532 0.2372 0.2420 0.1922 0.1922 0.1721 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.56155760 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403006.54078117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.22015382 PAW double counting = 63383.33356115 -61760.18644257 entropy T*S EENTRO = -0.00730832 eigenvalues EBANDS = -2254.48598902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87152328 eV energy without entropy = -409.86421495 energy(sigma->0) = -409.86908717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15566 total energy-change (2. order) :-0.5762881E+00 (-0.5171581E-01) number of electron 674.0000010 magnetization 2.0010268 augmentation part 200.0616867 magnetization 1.1358418 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.666064 electrons x Angstroem Tr[quadrupol] -14426.694343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012979 eV added-field ion interaction -19.512346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53551E+00 rms(broyden)= 0.53550E+00 rms(prec ) = 0.64835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 11.9628 2.7083 2.7083 2.0571 1.7775 1.7775 0.9167 0.9167 0.8569 0.8569 0.7288 0.7288 0.5766 0.5766 0.4352 0.4352 0.4023 0.3642 0.1265 0.3095 0.3095 0.2517 0.2517 0.2381 0.2443 0.1922 0.1922 0.1721 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.12695636 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403051.14071583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79011413 PAW double counting = 63319.25264360 -61696.28027202 entropy T*S EENTRO = 0.00478744 eigenvalues EBANDS = -2204.43505029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44781135 eV energy without entropy = -410.45259879 energy(sigma->0) = -410.44940716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12938 total energy-change (2. order) :-0.5251274E+00 (-0.1051335E-01) number of electron 674.0000010 magnetization 2.1475710 augmentation part 200.0899291 magnetization 2.2301537 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.793855 electrons x Angstroem Tr[quadrupol] -14428.191941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018437 eV added-field ion interaction -20.887435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48570E+00 rms(broyden)= 0.48570E+00 rms(prec ) = 0.56455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 12.3093 2.5652 2.5652 2.0036 1.8324 1.8324 0.8826 0.8826 0.9071 0.9071 0.7289 0.7289 0.5647 0.5647 0.4326 0.4326 0.4403 0.3605 0.3605 0.1265 0.3450 0.2938 0.2770 0.2508 0.2371 0.2429 0.1922 0.1922 0.1721 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.74640982 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403063.77712128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24691174 PAW double counting = 63319.08353360 -61696.36555103 entropy T*S EENTRO = 0.00675586 eigenvalues EBANDS = -2190.14760274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97293878 eV energy without entropy = -410.97969464 energy(sigma->0) = -410.97519073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10993 total energy-change (2. order) :-0.2924420E+00 (-0.2599074E-02) number of electron 674.0000010 magnetization 3.2308233 augmentation part 200.0946303 magnetization 3.3864860 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.826660 electrons x Angstroem Tr[quadrupol] -14428.302645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019992 eV added-field ion interaction -19.284152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41757E+00 rms(broyden)= 0.41756E+00 rms(prec ) = 0.47958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 13.5452 2.4799 2.4799 2.0410 2.0410 1.8245 1.1545 1.1545 0.9532 0.9532 0.7287 0.7287 0.6039 0.6039 0.5676 0.5676 0.4351 0.4351 0.3871 0.3504 0.1265 0.3003 0.2805 0.2547 0.2372 0.2436 0.1922 0.1922 0.1779 0.1724 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.34813785 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403062.36040265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.93523254 PAW double counting = 63341.89072963 -61719.37628477 entropy T*S EENTRO = 0.00603067 eigenvalues EBANDS = -2192.94254931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26538077 eV energy without entropy = -411.27141144 energy(sigma->0) = -411.26739099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12808 total energy-change (2. order) :-0.8703858E+00 (-0.9911675E-02) number of electron 674.0000010 magnetization 1.5729284 augmentation part 200.0959565 magnetization 1.5605055 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.857542 electrons x Angstroem Tr[quadrupol] -14426.998183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021513 eV added-field ion interaction -48.148859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31703E+00 rms(broyden)= 0.31703E+00 rms(prec ) = 0.35587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 16.1591 2.5997 2.5997 2.1338 2.1338 1.6801 1.2516 1.2516 0.9540 0.9540 0.7280 0.7280 0.6780 0.6780 0.5765 0.5765 0.4346 0.4346 0.4049 0.3736 0.1265 0.3221 0.3008 0.2600 0.2563 0.2375 0.2431 0.1922 0.1922 0.1787 0.1721 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.48190946 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403053.13232306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99915786 PAW double counting = 63387.86798053 -61765.83331597 entropy T*S EENTRO = 0.00273980 eigenvalues EBANDS = -2172.75564044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13576657 eV energy without entropy = -412.13850637 energy(sigma->0) = -412.13667984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12408 total energy-change (2. order) :-0.5709511E+00 (-0.7395989E-02) number of electron 674.0000010 magnetization 0.6346318 augmentation part 200.1137867 magnetization 0.8588518 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.893033 electrons x Angstroem Tr[quadrupol] -14428.007120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023331 eV added-field ion interaction -34.154810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20854E+00 rms(broyden)= 0.20853E+00 rms(prec ) = 0.22965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 18.9101 2.5700 2.5700 2.0523 2.0523 1.7941 1.4052 1.4052 0.9825 0.9825 0.7289 0.7289 0.7592 0.7592 0.5559 0.5559 0.5358 0.4337 0.4337 0.3831 0.1265 0.3514 0.3060 0.2935 0.2625 0.2523 0.2375 0.2421 0.1922 0.1922 0.1788 0.1721 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.47414054 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403045.99476064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25303073 PAW double counting = 63384.38595229 -61762.73659650 entropy T*S EENTRO = 0.00310281 eigenvalues EBANDS = -2193.32531216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70671768 eV energy without entropy = -412.70982049 energy(sigma->0) = -412.70775195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.5499161E+00 (-0.3296906E-02) number of electron 674.0000010 magnetization 0.0445434 augmentation part 200.1299145 magnetization 0.3303084 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.852597 electrons x Angstroem Tr[quadrupol] -14427.444630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021266 eV added-field ion interaction -47.871193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21250E+00 rms(broyden)= 0.21250E+00 rms(prec ) = 0.26124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 20.8669 2.4533 2.4533 1.9723 1.9723 1.9496 1.5497 1.5497 1.0436 1.0436 0.7295 0.7295 0.7854 0.7854 0.5242 0.5242 0.5163 0.5163 0.4365 0.4365 0.3936 0.3547 0.1265 0.3002 0.2853 0.2550 0.2486 0.2379 0.2379 0.1922 0.1922 0.1788 0.1721 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.75982239 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403036.62508299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58127771 PAW double counting = 63357.41849170 -61735.83804821 entropy T*S EENTRO = 0.00292925 eigenvalues EBANDS = -2188.78974891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.25663380 eV energy without entropy = -413.25956305 energy(sigma->0) = -413.25761021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.2600761E+00 (-0.1903129E-02) number of electron 674.0000010 magnetization -0.0923570 augmentation part 200.1533093 magnetization 0.2692683 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.819672 electrons x Angstroem Tr[quadrupol] -14426.853991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019655 eV added-field ion interaction -53.359285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21811E+00 rms(broyden)= 0.21811E+00 rms(prec ) = 0.27531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 22.0483 2.4160 2.4160 2.0186 2.0186 1.9043 1.6066 1.6066 1.0635 1.0635 0.7295 0.7295 0.8399 0.8399 0.5863 0.5863 0.5652 0.5652 0.4351 0.4351 0.3900 0.3615 0.1265 0.3026 0.2954 0.2563 0.2563 0.2396 0.2396 0.2283 0.1922 0.1922 0.1788 0.1721 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.27334101 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403023.04686344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20741194 PAW double counting = 63348.34866187 -61726.86856021 entropy T*S EENTRO = 0.00326087 eigenvalues EBANDS = -2196.66768721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51670991 eV energy without entropy = -413.51997078 energy(sigma->0) = -413.51779686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10678 total energy-change (2. order) :-0.6148110E-01 (-0.1223554E-02) number of electron 674.0000010 magnetization 0.0899424 augmentation part 200.1816843 magnetization 0.4583494 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.794537 electrons x Angstroem Tr[quadrupol] -14426.211659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018468 eV added-field ion interaction -54.093655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19486E+00 rms(broyden)= 0.19486E+00 rms(prec ) = 0.24042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 22.2790 2.4328 2.4328 2.2202 2.2202 1.7165 1.5267 1.5267 1.0574 1.0574 0.9043 0.9043 0.7291 0.7291 0.6283 0.6283 0.5674 0.5674 0.4345 0.4345 0.3941 0.3729 0.1265 0.3124 0.3014 0.2731 0.2585 0.2372 0.2443 0.2443 0.1922 0.1922 0.1721 0.1789 0.1845 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.54015853 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -403005.22366052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03045283 PAW double counting = 63352.14594449 -61730.80574326 entropy T*S EENTRO = 0.00306175 eigenvalues EBANDS = -2213.50213009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57819101 eV energy without entropy = -413.58125276 energy(sigma->0) = -413.57921159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) :-0.1004540E+00 (-0.9149242E-03) number of electron 674.0000010 magnetization 0.6972308 augmentation part 200.2031504 magnetization 1.0265602 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.765852 electrons x Angstroem Tr[quadrupol] -14425.522696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017159 eV added-field ion interaction -52.140688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14332E+00 rms(broyden)= 0.14332E+00 rms(prec ) = 0.17028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 22.0834 2.4723 2.4723 2.3703 2.3703 1.6631 1.4308 1.4308 1.0523 1.0523 0.9796 0.9796 0.7281 0.7281 0.6732 0.6732 0.5626 0.5626 0.4337 0.4337 0.4399 0.3839 0.1265 0.3201 0.3103 0.2852 0.2852 0.2532 0.2468 0.2371 0.2371 0.1922 0.1922 0.1788 0.1721 0.1647 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.49443463 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402985.89194507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82678687 PAW double counting = 63361.65671106 -61740.43807860 entropy T*S EENTRO = 0.00230421 eigenvalues EBANDS = -2234.56258341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67864505 eV energy without entropy = -413.68094926 energy(sigma->0) = -413.67941312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.1634142E+00 (-0.7054085E-03) number of electron 674.0000010 magnetization 1.6359613 augmentation part 200.2172280 magnetization 1.8277262 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.714560 electrons x Angstroem Tr[quadrupol] -14424.588639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014937 eV added-field ion interaction -48.648644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10316E+00 rms(broyden)= 0.10316E+00 rms(prec ) = 0.11909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 21.7889 2.5112 2.5112 2.4766 2.4766 1.7044 1.2461 1.2461 1.1976 1.1976 1.0438 1.0438 0.7277 0.7277 0.7032 0.7032 0.5419 0.5419 0.5157 0.5157 0.4357 0.4357 0.3771 0.3771 0.1265 0.3053 0.2959 0.2667 0.2559 0.2430 0.2387 0.2387 0.1922 0.1922 0.1788 0.1721 0.1645 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.98869980 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402963.04950172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58037969 PAW double counting = 63370.42555416 -61749.26129702 entropy T*S EENTRO = 0.00046432 eigenvalues EBANDS = -2260.76008375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84205927 eV energy without entropy = -413.84252359 energy(sigma->0) = -413.84221405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11788 total energy-change (2. order) :-0.1699239E+00 (-0.1297254E-02) number of electron 674.0000010 magnetization 2.2383225 augmentation part 200.2374384 magnetization 2.1917801 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.621002 electrons x Angstroem Tr[quadrupol] -14423.078245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011282 eV added-field ion interaction -42.279007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77048E-01 rms(broyden)= 0.77047E-01 rms(prec ) = 0.82923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 21.5254 2.5259 2.5259 2.6409 2.6409 1.9319 1.4510 1.4510 1.1993 1.1993 0.9856 0.9856 0.7290 0.7290 0.7802 0.7802 0.6653 0.6653 0.5543 0.5543 0.4346 0.4346 0.3778 0.3778 0.1265 0.3378 0.3018 0.2919 0.2674 0.2548 0.2441 0.2378 0.2378 0.1922 0.1922 0.1788 0.1721 0.1646 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.36199225 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402926.68630792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29619428 PAW double counting = 63377.05900093 -61755.93188370 entropy T*S EENTRO = -0.00047294 eigenvalues EBANDS = -2303.34423133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01198317 eV energy without entropy = -414.01151023 energy(sigma->0) = -414.01182552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12092 total energy-change (2. order) :-0.1356170E+00 (-0.1567317E-02) number of electron 674.0000010 magnetization 2.0651438 augmentation part 200.2652316 magnetization 1.8236501 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.505354 electrons x Angstroem Tr[quadrupol] -14421.405202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007471 eV added-field ion interaction -31.389924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79808E-01 rms(broyden)= 0.79805E-01 rms(prec ) = 0.83206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 21.4509 2.9252 2.9252 2.5258 2.5258 2.2542 1.5221 1.5221 1.1088 1.1088 0.9882 0.9882 0.8753 0.8753 0.7288 0.7288 0.6986 0.6986 0.5563 0.5563 0.4347 0.4347 0.4332 0.3795 0.3613 0.1265 0.3102 0.2954 0.2954 0.2640 0.2551 0.2442 0.2376 0.2376 0.1922 0.1922 0.1788 0.1721 0.1646 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.25488636 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402881.93489245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02137373 PAW double counting = 63376.50897876 -61755.41368300 entropy T*S EENTRO = 0.00042343 eigenvalues EBANDS = -2358.81841224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14760015 eV energy without entropy = -414.14802358 energy(sigma->0) = -414.14774129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11690 total energy-change (2. order) :-0.1082396E+00 (-0.1144648E-02) number of electron 674.0000010 magnetization 1.3570073 augmentation part 200.2890618 magnetization 1.0896825 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.407645 electrons x Angstroem Tr[quadrupol] -14420.088276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004861 eV added-field ion interaction -21.672019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77894E-01 rms(broyden)= 0.77892E-01 rms(prec ) = 0.85316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 21.4886 4.6647 2.5429 2.5429 2.5504 2.5504 1.5322 1.5322 1.2790 1.2790 0.9656 0.9656 0.7286 0.7286 0.8403 0.8403 0.7364 0.7364 0.5951 0.5951 0.5641 0.4346 0.4346 0.3780 0.3780 0.3501 0.1265 0.3064 0.2929 0.2718 0.2538 0.2538 0.2382 0.2382 0.2422 0.1922 0.1922 0.1788 0.1721 0.1646 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.97540112 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402844.11046470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79631686 PAW double counting = 63372.55629482 -61751.47908651 entropy T*S EENTRO = 0.00055608 eigenvalues EBANDS = -2406.22858269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25583978 eV energy without entropy = -414.25639585 energy(sigma->0) = -414.25602513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12199 total energy-change (2. order) :-0.7930631E-01 (-0.1689464E-02) number of electron 674.0000010 magnetization 1.0690618 augmentation part 200.3136395 magnetization 0.8848424 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.295547 electrons x Angstroem Tr[quadrupol] -14418.532146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002555 eV added-field ion interaction -11.303427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65589E-01 rms(broyden)= 0.65585E-01 rms(prec ) = 0.74961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 21.4667 6.2331 2.5419 2.5419 2.1467 2.1467 1.6534 1.6534 1.3320 1.3320 0.9589 0.9589 0.9828 0.7287 0.7287 0.8121 0.8121 0.6908 0.6908 0.6093 0.6093 0.4346 0.4346 0.4557 0.3992 0.3578 0.3523 0.1265 0.3025 0.2923 0.2688 0.2554 0.2443 0.2443 0.2373 0.2373 0.1922 0.1922 0.1788 0.1721 0.1646 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.34629916 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402798.84342773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58818736 PAW double counting = 63373.69920983 -61752.66122620 entropy T*S EENTRO = 0.00012736 eigenvalues EBANDS = -2461.69804113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33514608 eV energy without entropy = -414.33527344 energy(sigma->0) = -414.33518854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.6779941E-01 (-0.5540477E-03) number of electron 674.0000010 magnetization 0.8991447 augmentation part 200.3229625 magnetization 0.7484117 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.251737 electrons x Angstroem Tr[quadrupol] -14417.761726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001854 eV added-field ion interaction -8.125715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63244E-01 rms(broyden)= 0.63243E-01 rms(prec ) = 0.73229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 21.5622 6.8563 2.5380 2.5380 2.5684 2.1335 2.1335 1.3904 1.3904 1.2235 1.2235 0.9716 0.9716 0.7287 0.7287 0.8614 0.8614 0.6980 0.6980 0.5692 0.5692 0.5278 0.4346 0.4346 0.4082 0.3675 0.3675 0.1265 0.3144 0.3017 0.2914 0.2690 0.2551 0.2445 0.2382 0.2382 0.2388 0.1922 0.1922 0.1788 0.1721 0.1646 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.52471284 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402778.84838088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46866605 PAW double counting = 63384.88394842 -61763.94098623 entropy T*S EENTRO = -0.00018958 eigenvalues EBANDS = -2484.72444134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40294549 eV energy without entropy = -414.40275591 energy(sigma->0) = -414.40288230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10815 total energy-change (2. order) :-0.7757062E-01 (-0.3259370E-03) number of electron 674.0000010 magnetization 0.4919796 augmentation part 200.3235120 magnetization 0.3718949 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.250221 electrons x Angstroem Tr[quadrupol] -14417.542593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001832 eV added-field ion interaction -7.330240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55700E-01 rms(broyden)= 0.55700E-01 rms(prec ) = 0.63889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 21.7251 7.3276 2.5400 2.5400 2.6178 2.2534 2.2534 1.4443 1.4443 1.2887 1.2887 0.9826 0.9826 0.9279 0.9279 0.7287 0.7287 0.7126 0.7126 0.6018 0.6018 0.5450 0.5450 0.4346 0.4346 0.3809 0.3809 0.3516 0.1265 0.3047 0.2961 0.2887 0.2671 0.2551 0.2437 0.2393 0.2374 0.2374 0.1922 0.1922 0.1788 0.1721 0.1646 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32020991 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402774.58517125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39121884 PAW double counting = 63397.38617108 -61776.53467470 entropy T*S EENTRO = -0.00036672 eigenvalues EBANDS = -2489.69162851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48051611 eV energy without entropy = -414.48014939 energy(sigma->0) = -414.48039387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.6074032E-01 (-0.4048990E-03) number of electron 674.0000010 magnetization -0.1815040 augmentation part 200.3155510 magnetization -0.2238779 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.269116 electrons x Angstroem Tr[quadrupol] -14417.602277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002119 eV added-field ion interaction -7.080808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36028E-01 rms(broyden)= 0.36027E-01 rms(prec ) = 0.38989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 22.6397 5.6379 2.4010 2.4010 2.8471 1.9567 1.6112 1.6112 1.3335 1.3335 1.0060 1.0060 0.7240 0.7240 0.6823 0.6823 0.6507 0.6507 0.4951 0.4951 0.4653 0.1292 0.3913 0.3711 0.3711 0.3416 0.1645 0.1686 0.1721 0.1799 0.1926 0.1926 0.2976 0.2976 0.2813 0.2672 0.2453 0.2401 0.2401 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.56935483 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402777.56500179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36301201 PAW double counting = 63399.05385544 -61778.18624703 entropy T*S EENTRO = -0.00067355 eigenvalues EBANDS = -2487.00928160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54125643 eV energy without entropy = -414.54058288 energy(sigma->0) = -414.54103191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12531 total energy-change (2. order) :-0.3028456E-01 (-0.8561135E-03) number of electron 674.0000010 magnetization 0.2743522 augmentation part 200.2906844 magnetization 0.3738531 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.327867 electrons x Angstroem Tr[quadrupol] -14418.150806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003145 eV added-field ion interaction -10.583092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38598E-01 rms(broyden)= 0.38595E-01 rms(prec ) = 0.48889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 22.0445 7.0783 2.3817 2.3817 2.7947 1.8995 1.8003 1.8003 1.4650 1.4650 0.9862 0.9862 0.7386 0.7386 0.6984 0.6984 0.6889 0.6889 0.5428 0.5002 0.5002 0.1262 0.3937 0.3761 0.3761 0.3566 0.3215 0.1645 0.1686 0.1721 0.1798 0.1926 0.1926 0.2968 0.2968 0.2753 0.2661 0.2455 0.2401 0.2401 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.06604451 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402796.37465791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42927846 PAW double counting = 63394.87894625 -61773.90302415 entropy T*S EENTRO = -0.00047070 eigenvalues EBANDS = -2464.90138270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57154099 eV energy without entropy = -414.57107030 energy(sigma->0) = -414.57138409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) :-0.6165955E-01 (-0.3343181E-03) number of electron 674.0000010 magnetization 0.2997250 augmentation part 200.2793175 magnetization 0.2833756 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.315611 electrons x Angstroem Tr[quadrupol] -14417.633022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002914 eV added-field ion interaction -11.129136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19197E-01 rms(broyden)= 0.19196E-01 rms(prec ) = 0.21425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 21.8654 8.3064 2.3871 2.3871 2.6423 2.1373 1.9200 1.9200 1.5193 1.5193 0.9719 0.9719 0.8279 0.8279 0.7138 0.7138 0.6903 0.6903 0.5223 0.5223 0.4776 0.4776 0.3813 0.3729 0.3729 0.1455 0.1645 0.1686 0.1721 0.1801 0.1932 0.1932 0.3107 0.3107 0.2927 0.2927 0.2680 0.2680 0.2356 0.2406 0.2406 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.52023125 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402790.03409994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37361846 PAW double counting = 63394.97302772 -61773.94018397 entropy T*S EENTRO = -0.00089479 eigenvalues EBANDS = -2470.75862452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63320055 eV energy without entropy = -414.63230575 energy(sigma->0) = -414.63290228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.2287140E-01 (-0.1396065E-03) number of electron 674.0000010 magnetization 0.1128910 augmentation part 200.2758596 magnetization 0.0736162 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.319492 electrons x Angstroem Tr[quadrupol] -14417.489035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002986 eV added-field ion interaction -11.265991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12890E-01 rms(broyden)= 0.12889E-01 rms(prec ) = 0.13987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 22.0992 9.2401 2.3805 2.3805 2.6057 2.0702 2.0702 2.0782 1.5487 1.5487 0.9773 0.9773 0.9000 0.9000 0.7129 0.7129 0.6730 0.6730 0.5936 0.5394 0.4900 0.4900 0.4080 0.4080 0.1376 0.3659 0.3659 0.3332 0.1645 0.1686 0.1722 0.1797 0.1928 0.1928 0.3071 0.2935 0.2935 0.2701 0.2671 0.2452 0.2360 0.2403 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38330473 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402787.70582495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35161426 PAW double counting = 63388.42430091 -61767.33417763 entropy T*S EENTRO = -0.00083961 eigenvalues EBANDS = -2473.00817490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65607194 eV energy without entropy = -414.65523233 energy(sigma->0) = -414.65579207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10719 total energy-change (2. order) :-0.3052943E-01 (-0.7708120E-04) number of electron 674.0000010 magnetization 0.0451078 augmentation part 200.2796891 magnetization 0.0334023 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.324610 electrons x Angstroem Tr[quadrupol] -14417.414996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003083 eV added-field ion interaction -11.446472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10211E-01 rms(broyden)= 0.10211E-01 rms(prec ) = 0.11340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 22.1665 10.1132 2.3870 2.3870 2.6963 2.2326 2.2326 1.9300 1.5573 1.5573 0.9735 0.9735 0.9280 0.9280 0.7216 0.7216 0.7391 0.6559 0.6559 0.5225 0.4815 0.4815 0.4745 0.4745 0.1295 0.3663 0.3663 0.3273 0.3273 0.1646 0.1686 0.1722 0.1796 0.1927 0.1927 0.2977 0.2977 0.2867 0.2660 0.2660 0.2453 0.2400 0.2400 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.20272700 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402785.84548605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31474646 PAW double counting = 63382.99165807 -61761.87634799 entropy T*S EENTRO = -0.00069607 eigenvalues EBANDS = -2474.70692805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68660138 eV energy without entropy = -414.68590531 energy(sigma->0) = -414.68636935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.3730793E-01 (-0.6685435E-04) number of electron 674.0000010 magnetization 0.1258072 augmentation part 200.2813303 magnetization 0.1215059 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.328179 electrons x Angstroem Tr[quadrupol] -14417.277422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003151 eV added-field ion interaction -12.551475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10093E-01 rms(broyden)= 0.10093E-01 rms(prec ) = 0.11902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 18.3580 8.8884 2.4993 2.4993 2.3182 2.0973 2.0973 1.5014 1.5014 0.9354 0.9354 0.9065 0.9065 0.6715 0.6715 0.6411 0.6411 0.5427 0.5073 0.5073 0.4487 0.3793 0.3793 0.3626 0.3195 0.1651 0.1651 0.1675 0.1719 0.1856 0.1937 0.2163 0.3007 0.2904 0.2784 0.2385 0.2385 0.2417 0.2651 0.2594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.09765601 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402784.59205149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27629896 PAW double counting = 63382.08743476 -61760.96962422 entropy T*S EENTRO = -0.00064542 eigenvalues EBANDS = -2474.85670315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72390930 eV energy without entropy = -414.72326388 energy(sigma->0) = -414.72369416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.2560093E-01 (-0.2870977E-04) number of electron 674.0000010 magnetization -0.0058218 augmentation part 200.2787400 magnetization -0.0273449 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.335293 electrons x Angstroem Tr[quadrupol] -14417.287327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003289 eV added-field ion interaction -12.823582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93020E-02 rms(broyden)= 0.93018E-02 rms(prec ) = 0.11610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 18.2675 9.3130 2.5353 2.5353 2.3708 2.2287 2.2287 1.4842 1.4842 0.9682 0.9682 0.9001 0.9001 0.8006 0.6461 0.6461 0.6701 0.5991 0.5042 0.5042 0.5194 0.4082 0.3694 0.3694 0.3493 0.3155 0.1651 0.1651 0.1675 0.1718 0.1857 0.1938 0.2128 0.3001 0.2894 0.2754 0.2652 0.2510 0.2411 0.2411 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.82541072 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402785.84329442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25974086 PAW double counting = 63385.06504762 -61763.96206454 entropy T*S EENTRO = -0.00071218 eigenvalues EBANDS = -2473.32736355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74951024 eV energy without entropy = -414.74879806 energy(sigma->0) = -414.74927285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) :-0.3271613E-01 (-0.2105663E-04) number of electron 674.0000010 magnetization -0.0168911 augmentation part 200.2801479 magnetization -0.0123561 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.344557 electrons x Angstroem Tr[quadrupol] -14417.351610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003473 eV added-field ion interaction -13.177888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62064E-02 rms(broyden)= 0.62061E-02 rms(prec ) = 0.70840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 18.1787 9.5046 2.5697 2.5697 2.6198 2.2290 2.2290 1.4378 1.3301 1.3301 0.9843 0.9843 0.9326 0.9326 0.6359 0.6359 0.6389 0.6389 0.5392 0.4863 0.4863 0.4175 0.4029 0.3693 0.3693 0.3296 0.3134 0.1596 0.1631 0.1682 0.1719 0.1813 0.1935 0.2088 0.2926 0.2852 0.2695 0.2661 0.2505 0.2375 0.2400 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.47092028 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402787.03299296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22795103 PAW double counting = 63384.86347494 -61763.77214952 entropy T*S EENTRO = -0.00063900 eigenvalues EBANDS = -2471.77251638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78222637 eV energy without entropy = -414.78158737 energy(sigma->0) = -414.78201337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9736 total energy-change (2. order) :-0.1375170E-01 (-0.1161716E-04) number of electron 674.0000010 magnetization 0.0008484 augmentation part 200.2793461 magnetization 0.0089428 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.356066 electrons x Angstroem Tr[quadrupol] -14417.422498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003709 eV added-field ion interaction -14.680395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40649E-02 rms(broyden)= 0.40646E-02 rms(prec ) = 0.43493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 18.1158 10.0102 2.5849 2.5849 3.0131 2.1979 2.1979 1.5326 1.2822 1.2822 0.9554 0.9554 1.0312 1.0312 0.7353 0.7353 0.6640 0.6640 0.5818 0.5363 0.4908 0.4908 0.4151 0.4011 0.3696 0.3696 0.1479 0.1642 0.1684 0.1719 0.1806 0.1926 0.2011 0.3140 0.3140 0.2937 0.2797 0.2675 0.2585 0.2498 0.2364 0.2414 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.96817712 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402790.10347243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22211442 PAW double counting = 63386.04145815 -61764.96454771 entropy T*S EENTRO = -0.00067410 eigenvalues EBANDS = -2467.19275876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79597807 eV energy without entropy = -414.79530396 energy(sigma->0) = -414.79575337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9516 total energy-change (2. order) :-0.6150221E-02 (-0.9695131E-05) number of electron 674.0000010 magnetization -0.0092387 augmentation part 200.2797012 magnetization -0.0044690 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.365210 electrons x Angstroem Tr[quadrupol] -14417.449506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003902 eV added-field ion interaction -16.147060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27554E-02 rms(broyden)= 0.27550E-02 rms(prec ) = 0.30126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 18.0835 10.7018 3.3511 2.5653 2.5653 2.3389 2.0968 1.4365 1.4365 1.4510 1.2739 0.9568 0.9568 0.9058 0.9058 0.6996 0.6996 0.6326 0.6326 0.5363 0.4930 0.4930 0.4750 0.3919 0.3919 0.3658 0.3658 0.1477 0.1642 0.1684 0.1719 0.1805 0.1923 0.2003 0.3150 0.3121 0.2934 0.2789 0.2677 0.2576 0.2498 0.2413 0.2413 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.50131987 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402792.06334822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21914421 PAW double counting = 63385.82484681 -61764.75336321 entropy T*S EENTRO = -0.00066821 eigenvalues EBANDS = -2463.76378478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80212829 eV energy without entropy = -414.80146007 energy(sigma->0) = -414.80190555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8469 total energy-change (2. order) :-0.2766926E-02 (-0.4882154E-05) number of electron 674.0000010 magnetization 0.0040681 augmentation part 200.2793972 magnetization 0.0101820 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.372622 electrons x Angstroem Tr[quadrupol] -14417.520421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004062 eV added-field ion interaction -16.474784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21532E-02 rms(broyden)= 0.21529E-02 rms(prec ) = 0.24810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 11.1919 11.1919 3.5210 2.3836 2.3836 2.2811 1.8602 1.8602 1.6056 1.1828 0.9548 0.9548 0.8098 0.7367 0.7367 0.5076 0.5076 0.5807 0.5807 0.5597 0.1207 0.4290 0.3892 0.3793 0.3674 0.1644 0.1685 0.1718 0.1789 0.2037 0.3173 0.3077 0.2992 0.2798 0.2669 0.2605 0.2464 0.2443 0.2348 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.17343516 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402793.70158626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21903225 PAW double counting = 63385.40200966 -61764.33001916 entropy T*S EENTRO = -0.00067940 eigenvalues EBANDS = -2461.80081271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80489521 eV energy without entropy = -414.80421581 energy(sigma->0) = -414.80466875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7161 total energy-change (2. order) :-0.1108511E-02 (-0.1855862E-05) number of electron 674.0000010 magnetization -0.0103592 augmentation part 200.2788751 magnetization -0.0082051 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.374741 electrons x Angstroem Tr[quadrupol] -14417.480945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004108 eV added-field ion interaction -17.686524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15691E-02 rms(broyden)= 0.15687E-02 rms(prec ) = 0.20904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 11.3698 11.3698 3.6909 2.4217 2.4217 2.4960 1.8062 1.8062 1.6471 1.2881 0.9586 0.9586 0.8506 0.7887 0.7887 0.6420 0.6135 0.5002 0.5002 0.5188 0.5188 0.1193 0.4299 0.3803 0.3685 0.3685 0.1644 0.1789 0.1685 0.1718 0.2021 0.3146 0.2989 0.2309 0.2799 0.2368 0.2432 0.2481 0.2538 0.2664 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.96164884 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402794.18465797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21939382 PAW double counting = 63385.31950407 -61764.24528703 entropy T*S EENTRO = -0.00069287 eigenvalues EBANDS = -2460.10963782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80600372 eV energy without entropy = -414.80531085 energy(sigma->0) = -414.80577277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6675 total energy-change (2. order) :-0.8802069E-03 (-0.1047655E-05) number of electron 674.0000010 magnetization -0.0155313 augmentation part 200.2787420 magnetization -0.0109707 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.377352 electrons x Angstroem Tr[quadrupol] -14417.511243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004166 eV added-field ion interaction -17.809752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13908E-02 rms(broyden)= 0.13904E-02 rms(prec ) = 0.16921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 11.9291 11.2931 3.7591 2.4069 2.4069 2.5629 1.7859 1.7859 1.6295 1.5508 0.9582 0.9582 0.9504 0.8777 0.7349 0.7349 0.5902 0.5902 0.4992 0.4992 0.5428 0.1146 0.4333 0.3841 0.3729 0.3729 0.1644 0.1685 0.1718 0.1785 0.2015 0.3251 0.3146 0.2210 0.2990 0.2799 0.2367 0.2433 0.2497 0.2497 0.2672 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.83836391 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402794.85376680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21988062 PAW double counting = 63385.38962267 -61764.31532945 entropy T*S EENTRO = -0.00069298 eigenvalues EBANDS = -2459.31868716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80688393 eV energy without entropy = -414.80619095 energy(sigma->0) = -414.80665294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6634 total energy-change (2. order) :-0.5996571E-03 (-0.1044463E-05) number of electron 674.0000010 magnetization -0.0047228 augmentation part 200.2789490 magnetization -0.0000364 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.379370 electrons x Angstroem Tr[quadrupol] -14417.011820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004210 eV added-field ion interaction -28.092021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13396E-02 rms(broyden)= 0.13393E-02 rms(prec ) = 0.16474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 12.4295 11.1391 3.9087 2.4340 2.4340 2.4491 1.8796 1.8796 1.7030 1.7030 1.1734 0.9623 0.9623 0.8701 0.7413 0.7413 0.6057 0.6057 0.5071 0.5071 0.5039 0.5039 0.4405 0.1181 0.3815 0.3712 0.3601 0.1644 0.1793 0.1685 0.1718 0.2004 0.2191 0.3141 0.2989 0.2365 0.2434 0.2504 0.2504 0.2859 0.2759 0.2639 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.55605045 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402795.18682535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21955424 PAW double counting = 63385.26730721 -61764.19170752 entropy T*S EENTRO = -0.00068915 eigenvalues EBANDS = -2448.70489873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80748359 eV energy without entropy = -414.80679444 energy(sigma->0) = -414.80725387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6312 total energy-change (2. order) :-0.1913622E-03 (-0.5334504E-06) number of electron 674.0000010 magnetization -0.0012550 augmentation part 200.2788115 magnetization 0.0005991 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.381091 electrons x Angstroem Tr[quadrupol] -14416.854399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004249 eV added-field ion interaction -31.630548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82271E-03 rms(broyden)= 0.82216E-03 rms(prec ) = 0.11188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 12.2741 11.1848 4.1095 2.4732 2.4732 2.2659 2.2659 1.8575 1.7202 1.7202 1.2091 0.9642 0.9642 0.8694 0.7554 0.7554 0.6302 0.6302 0.5400 0.5400 0.4910 0.4910 0.4711 0.1198 0.3878 0.3735 0.3735 0.3508 0.1644 0.1716 0.1684 0.1793 0.1932 0.3146 0.2992 0.2183 0.2844 0.2743 0.2668 0.2365 0.2434 0.2503 0.2503 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.01748476 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402795.60473611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22024745 PAW double counting = 63385.20882963 -61764.13187965 entropy T*S EENTRO = -0.00069238 eigenvalues EBANDS = -2444.75065390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80767495 eV energy without entropy = -414.80698257 energy(sigma->0) = -414.80744416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4250 total energy-change (2. order) :-0.6048517E-04 (-0.1604584E-06) number of electron 674.0000010 magnetization -0.0006275 augmentation part 200.2787120 magnetization 0.0002696 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.382323 electrons x Angstroem Tr[quadrupol] -14416.811528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004276 eV added-field ion interaction -32.873563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45149E-03 rms(broyden)= 0.45049E-03 rms(prec ) = 0.62306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 11.1686 4.8997 4.0473 2.7471 2.7471 2.2862 2.2862 1.9101 1.2898 1.1418 0.9207 0.9207 0.5794 0.5794 0.7115 0.7115 0.7106 0.6088 0.6088 0.6039 0.5281 0.0911 0.3854 0.3854 0.3539 0.1644 0.1778 0.1686 0.1993 0.2110 0.3157 0.3095 0.2882 0.2306 0.2812 0.2737 0.2631 0.2365 0.2475 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.77444193 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402795.97757139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22083836 PAW double counting = 63385.17440984 -61764.09713449 entropy T*S EENTRO = -0.00069668 eigenvalues EBANDS = -2443.13574826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80773544 eV energy without entropy = -414.80703876 energy(sigma->0) = -414.80750321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4255 total energy-change (2. order) :-0.1647132E-04 (-0.1261663E-06) number of electron 674.0000010 magnetization -0.0023206 augmentation part 200.2787300 magnetization -0.0016224 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.383380 electrons x Angstroem Tr[quadrupol] -14416.885105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004300 eV added-field ion interaction -31.820517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31608E-03 rms(broyden)= 0.31465E-03 rms(prec ) = 0.37337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1716 11.2436 4.8021 4.1510 2.7204 2.7204 2.3788 2.3788 1.9306 1.3417 1.1505 1.1505 1.0022 0.5884 0.5884 0.7871 0.7273 0.6917 0.6917 0.6002 0.6002 0.5884 0.0792 0.4045 0.4045 0.3759 0.3493 0.1645 0.1780 0.1686 0.2004 0.2049 0.3156 0.2316 0.2365 0.2477 0.2517 0.2610 0.2740 0.2777 0.2876 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.82746459 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402796.33754513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22126384 PAW double counting = 63385.07450502 -61763.99697070 entropy T*S EENTRO = -0.00069199 eigenvalues EBANDS = -2443.82950278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80775191 eV energy without entropy = -414.80705991 energy(sigma->0) = -414.80752124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4072 total energy-change (2. order) :-0.5585087E-04 (-0.9192253E-07) number of electron 674.0000010 magnetization -0.0035829 augmentation part 200.2787595 magnetization -0.0026545 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.384075 electrons x Angstroem Tr[quadrupol] -14416.952620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004315 eV added-field ion interaction -30.732330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37082E-03 rms(broyden)= 0.36961E-03 rms(prec ) = 0.41906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 11.3126 4.6488 4.4116 2.7888 2.7888 2.4834 2.4834 1.9338 1.6676 1.2920 1.2004 0.9861 0.8994 0.5981 0.5981 0.7013 0.7013 0.6939 0.6059 0.6059 0.5785 0.5191 0.0766 0.4004 0.3768 0.3516 0.3388 0.1645 0.1685 0.1774 0.1997 0.1997 0.3157 0.2156 0.2885 0.2829 0.2365 0.2732 0.2610 0.2610 0.2498 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.91563619 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402796.55649005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22137165 PAW double counting = 63384.99251071 -61763.91480557 entropy T*S EENTRO = -0.00069493 eigenvalues EBANDS = -2444.69906101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80780776 eV energy without entropy = -414.80711282 energy(sigma->0) = -414.80757611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5167 total energy-change (2. order) :-0.5534726E-04 (-0.1507340E-06) number of electron 674.0000010 magnetization -0.0038918 augmentation part 200.2788035 magnetization -0.0027733 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.382845 electrons x Angstroem Tr[quadrupol] -14417.886450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004288 eV added-field ion interaction -12.357723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12386E-02 rms(broyden)= 0.12382E-02 rms(prec ) = 0.18386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 11.4636 4.4807 4.4807 2.8083 2.8083 2.5657 2.5657 1.9015 1.8130 1.2941 1.1600 1.0140 1.0140 0.8527 0.5790 0.5790 0.6890 0.6890 0.0372 0.5813 0.5813 0.5900 0.5900 0.5321 0.3925 0.3670 0.3516 0.3392 0.1646 0.1774 0.1685 0.1972 0.1989 0.3148 0.2153 0.2875 0.2830 0.2367 0.2734 0.2629 0.2601 0.2495 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.29027014 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402796.69537554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22138753 PAW double counting = 63384.96007530 -61763.88244293 entropy T*S EENTRO = -0.00068691 eigenvalues EBANDS = -2462.93481594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80786310 eV energy without entropy = -414.80717619 energy(sigma->0) = -414.80763413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3087 total energy-change (2. order) :-0.6728042E-05 (-0.2233412E-07) number of electron 674.0000010 magnetization -0.0038918 augmentation part 200.2788035 magnetization -0.0027733 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.382050 electrons x Angstroem Tr[quadrupol] -14418.348391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004270 eV added-field ion interaction -3.212939 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.43507261 Ewald energy TEWEN = 352824.28309194 -Hartree energ DENC = -402796.66707092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22128422 PAW double counting = 63384.94280999 -61763.86502755 entropy T*S EENTRO = -0.00068645 eigenvalues EBANDS = -2472.10797699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80786983 eV energy without entropy = -414.80718338 energy(sigma->0) = -414.80764102 -------------------------------------------------------------------------------------------------------- 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 -73.7274 2 -73.7159 3 -73.7224 4 -73.7221 5 -73.7321 6 -73.7294 7 -73.7279 8 -73.7334 9 -73.7256 10 -73.7171 11 -73.7232 12 -73.7102 13 -73.7228 14 -73.7112 15 -73.7334 16 -73.7270 17 -74.2348 18 -74.2511 19 -74.2398 20 -74.2388 21 -74.2283 22 -74.2487 23 -74.2435 24 -74.2612 25 -74.2452 26 -74.2367 27 -74.2362 28 -74.2333 29 -74.2454 30 -74.2379 31 -74.2362 32 -74.2537 33 -74.2850 34 -74.2337 35 -74.2666 36 -74.2428 37 -74.2242 38 -74.2257 39 -74.2345 40 -74.2289 41 -74.2498 42 -74.2418 43 -74.2427 44 -74.2459 45 -74.2365 46 -74.2424 47 -74.2522 48 -74.2286 49 -73.8342 50 -73.6855 51 -73.7459 52 -73.7130 53 -73.7511 54 -73.7150 55 -73.7444 56 -73.7297 57 -73.7140 58 -73.7320 59 -73.7211 60 -73.7408 61 -73.7464 62 -73.7426 63 -73.7245 64 -73.7275 65 -39.3446 66 -43.1310 67 -40.1104 68 -40.2456 69 -76.8439 70 -76.0855 71 -77.3697 72 -77.8153 73 -95.2233 E-fermi : -0.0729 XC(G=0): -5.1467 alpha+bet : -5.3886 Fermi energy: -0.0729360042 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5147 1.00000 2 -22.8855 1.00000 3 -21.6518 1.00000 4 -20.8928 1.00000 5 -10.4620 1.00000 6 -9.7494 1.00000 7 -9.6726 1.00000 8 -8.9447 1.00000 9 -8.3153 1.00000 10 -8.1102 1.00000 11 -7.9849 1.00000 12 -7.8410 1.00000 13 -7.8381 1.00000 14 -7.8350 1.00000 15 -7.8307 1.00000 16 -7.8289 1.00000 17 -7.8274 1.00000 18 -7.4836 1.00000 19 -7.2039 1.00000 20 -7.1509 1.00000 21 -6.9067 1.00000 22 -6.9053 1.00000 23 -6.9036 1.00000 24 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70841 E6 (eV) : -19.9379 E8 (eV) : -17.7705 % 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 388448.90460387678.62275************ -502.87714 -134.25138 2.19204 Hartree398705.88645398093.68188************ -291.48217 -97.63044 67.50180 E(xc) -2992.51574 -2992.93522 -3012.06736 -0.70268 -0.13425 -0.23444 Local ************************805104.45648 769.91066 232.35954 -75.54673 n-local 306.42953 306.38023 240.55457 -4.50687 -0.19015 -0.75408 augment 3336.68101 3336.06023 3452.68602 0.94284 -0.05715 -0.04363 Kinetic 9858.41764 9859.28567 10200.94350 26.52474 -5.59622 2.61313 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.66975 -39.60410 -26.67433 0.01113 0.01494 -0.01897 ------------------------------------------------------------------------------------- Total -53.41046 -53.94702 6.89963 -2.17947 -5.48509 -4.29086 in kB -27.66966 -27.94763 3.57440 -1.12909 -2.84159 -2.22291 external pressure = -17.35 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 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-.356E+01 0.192E-03 0.219E-03 -.180E-01 ----------------------------------------------------------------------------------------------- -.590E+02 0.892E+01 -.921E+01 0.313E-12 0.000E+00 0.100E-10 0.590E+02 -.893E+01 0.470E+01 -.639E-03 0.120E-02 0.453E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00437 6.36751 0.01850 0.004003 -0.002170 -0.011232 9.62031 8.76717 0.01256 0.004737 -0.004351 -0.000960 8.23515 6.36776 0.01663 -0.004225 -0.006052 -0.035968 6.84654 8.76867 0.01941 -0.002392 -0.004132 -0.020637 12.39002 3.96537 0.02085 0.005987 -0.004508 -0.016866 11.00707 1.56329 0.02830 -0.003759 -0.002707 -0.011283 9.62079 3.96498 0.02002 -0.000888 -0.005642 -0.025398 2.69300 1.56675 0.02423 0.001282 0.002648 0.000864 15.16092 8.76713 0.02258 0.003359 -0.001370 -0.011455 13.77326 6.36761 0.01431 0.001766 -0.000300 -0.011514 12.38957 8.76567 0.01886 0.002362 -0.005195 -0.000365 5.45972 6.36762 0.01081 0.000172 -0.005583 -0.020360 8.23280 1.56134 0.02421 0.001049 0.000586 -0.008609 6.84867 3.96336 0.01563 -0.003391 -0.002687 -0.015020 5.46167 1.56415 0.02849 0.001990 -0.000634 -0.001357 4.07517 3.96361 0.02129 0.002263 -0.001308 -0.016435 12.39094 7.16300 2.31680 0.002605 -0.001324 0.006620 11.00960 4.76036 2.31361 -0.002840 0.001602 -0.014695 9.62310 7.16596 2.31092 -0.003721 0.003876 -0.013169 13.77763 4.76227 2.31000 0.015021 0.002572 0.011506 11.00775 9.56213 2.32076 -0.001536 0.000899 0.008971 4.08675 2.36666 2.33269 0.010305 0.016486 0.005023 8.23968 9.57076 2.31013 -0.001969 -0.007591 0.015237 12.40181 2.36257 2.32307 0.003282 0.010684 -0.001136 8.23709 4.75995 2.30411 0.001448 0.016807 -0.028564 6.84684 7.16473 2.30040 0.007484 0.008611 -0.009799 5.46387 4.76003 2.30375 -0.001418 0.012560 0.015310 15.16110 7.16200 2.30756 0.006812 0.001693 0.001487 9.62234 2.35837 2.31601 0.005125 0.004435 -0.010335 13.77514 9.56309 2.32308 0.008850 0.002967 -0.006525 6.84879 2.36242 2.32230 -0.004124 -0.001061 -0.009881 16.55041 9.56400 2.32383 0.004294 -0.001160 -0.007010 5.47144 3.16387 4.59191 -0.013883 0.000983 -0.052365 4.07258 5.55894 4.55205 0.023823 0.007273 -0.001100 2.69636 3.15921 4.58676 0.031445 0.016128 0.008400 12.39027 5.55464 4.57172 0.001073 0.010473 -0.023289 6.84639 0.75867 4.58745 0.006340 0.012295 -0.023069 11.00616 7.96147 4.58130 0.008037 0.017356 -0.028148 4.07921 0.76477 4.58598 0.004363 0.007261 -0.014105 13.77894 7.96765 4.57286 0.003128 -0.005422 -0.012556 9.63089 5.55918 4.55726 0.002683 0.008858 -0.048719 8.24637 3.15276 4.55917 -0.020914 0.032001 -0.006408 6.85604 5.56754 4.53745 0.010649 -0.015634 0.006517 11.01977 3.14512 4.56937 -0.005104 0.027013 -0.037431 8.23394 7.98540 4.55019 0.009439 -0.012448 -0.020209 1.30956 0.76519 4.58664 0.006694 0.000882 -0.027795 5.46375 7.97136 4.56503 -0.000142 -0.001396 -0.029812 9.62404 0.75917 4.58586 -0.000182 0.007276 -0.033382 6.84469 3.95355 6.82128 0.024526 0.084603 0.053884 5.45637 1.54675 6.89265 0.017039 0.024345 0.002067 4.05067 3.96671 6.86998 0.068724 0.034800 0.043357 8.23657 1.55026 6.87616 0.012809 0.056746 0.035056 5.46521 6.38238 6.80870 0.041633 0.006090 -0.042507 15.16060 8.76359 6.88694 0.016194 0.003760 -0.014907 13.76418 6.37104 6.84543 0.013562 0.008894 0.020653 12.39131 8.76098 6.88816 0.003498 0.012943 -0.011102 2.68742 1.55593 6.89413 0.010768 0.008929 -0.012591 12.38923 3.95766 6.88255 0.011229 0.016047 -0.023181 11.00773 1.55422 6.89254 0.003575 0.013268 -0.026793 9.65391 3.95633 6.83127 -0.064229 -0.000374 0.014756 9.62508 8.77077 6.88313 0.000222 -0.000598 -0.024822 8.26479 6.40107 6.80087 -0.023228 0.060041 -0.203919 6.85296 8.77062 6.88030 -0.000076 -0.011350 -0.028653 11.01221 6.36422 6.88169 -0.003305 0.008476 -0.042003 8.26950 3.76804 9.29940 -1.982058 3.731116 -0.821245 8.03234 5.32348 8.85239 5.923749 8.110531 -4.258493 5.54543 4.79305 9.46049 1.699862 -0.217674 0.092868 4.65393 6.04619 9.41100 0.125040 1.342375 0.060538 7.60384 4.67875 9.18662 -4.422996 -11.791517 4.146710 4.65373 5.09771 9.38083 -1.915049 -1.181077 -0.057024 8.71343 3.76050 11.13514 3.873358 0.237842 -1.605126 6.60130 4.96022 11.66332 -6.167855 8.840298 -1.117435 7.47500 3.97909 11.72604 2.601624 -9.540061 4.406938 ----------------------------------------------------------------------------------- total drift: -0.000181 0.000223 0.010621 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.5162764879 eV energy without entropy= -452.5155900373 energy(sigma->0) = -452.51604767 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.199 7.838 27 0.366 0.274 7.199 7.838 28 0.365 0.273 7.198 7.837 29 0.366 0.274 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 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 7.840 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 0.961 0.437 0.234 1.632 66 1.362 0.920 0.487 2.769 67 1.213 0.702 0.382 2.298 68 1.212 0.676 0.377 2.265 69 0.148 0.650 0.000 0.797 70 0.146 0.646 0.000 0.792 71 0.155 0.634 0.000 0.789 72 0.155 0.645 0.000 0.800 73 0.514 0.734 0.173 1.421 -------------------------------------------------- tot 29.56 21.68 462.52 513.76 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): 6182.547 User time (sec): 5076.769 System time (sec): 1105.779 Elapsed time (sec): 6196.310 Maximum memory used (kb): 219064. Average memory used (kb): N/A Minor page faults: 167857 Major page faults: 7 Voluntary context switches: 3751