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 2024.09.29 10:28:35 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 11 2.77 3 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 0.000- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 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 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 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 24 2.80 32 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 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 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 6 2.77 12 2.77 4 2.77 10 2.77 11 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 1 2.77 13 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 2.77 14 2.78 26 2.80 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 2.77 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 2.77 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 14 2.77 16 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- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77 20 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 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 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77 22 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 2.77 33 2.77 39 2.77 20 2.77 24 2.77 23 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 46 2.78 26 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 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 31 2.77 42 2.77 18 2.77 27 2.77 29 2.77 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.77 25 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 27 2.77 32 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 17 2.77 31 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.76 22 2.77 31 2.77 37 2.77 43 2.77 42 2.77 39 2.77 34 2.77 35 2.77 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 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.77 39 2.77 34 2.77 44 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 39 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77 48 2.77 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 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 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 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 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 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 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77 44 2.78 60 2.79 45 2.79 64 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 25 2.77 37 2.77 33 2.77 44 2.77 41 2.77 43 2.78 49 2.79 60 2.79 52 2.82 43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78 45 2.78 53 2.78 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 42 2.77 18 2.77 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.79 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 35 2.77 24 2.77 39 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.80 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 45 2.77 28 2.77 46 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 44 2.77 47 2.77 42 2.77 32 2.77 40 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 68 2.77 34 2.78 43 2.78 49 2.79 55 2.79 51 2.79 62 2.79 54 0.911 0.912 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 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 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 2.77 61 2.77 64 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 2.77 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 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.80 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 2.80 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.23 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.82 63 0.162 0.913 0.237- 57 2.76 62 2.76 53 2.76 59 2.76 61 2.77 54 2.78 46 2.80 47 2.81 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 0.538 0.407 0.319- 69 0.98 66 1.55 66 0.453 0.560 0.302- 69 1.01 65 1.55 62 2.23 49 2.72 67 0.251 0.504 0.327- 70 0.98 68 1.54 68 0.105 0.635 0.326- 70 0.98 67 1.54 53 2.77 69 0.441 0.482 0.316- 65 0.98 66 1.01 70 0.152 0.533 0.322- 68 0.98 67 0.98 71 0.597 0.384 0.383- 72 0.335 0.514 0.398- 73 0.476 0.406 0.409- 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) 0.660956720 0.663100520 0.000609000 0.411150990 0.913041280 0.000462510 0.411087400 0.663129930 0.000485580 0.160868900 0.913163090 0.000675610 0.911042660 0.412905070 0.000651660 0.911310630 0.162739750 0.000953030 0.661227390 0.412873150 0.000622140 0.161188230 0.163164450 0.000794600 0.910938650 0.913045520 0.000828370 0.910682270 0.663172770 0.000490010 0.660994890 0.912891610 0.000698550 0.160860060 0.663111890 0.000377860 0.661200140 0.162632780 0.000825230 0.411244440 0.412772870 0.000521820 0.411145630 0.162844220 0.000948660 0.161102750 0.412818730 0.000617600 0.744583010 0.745940420 0.079761870 0.745021930 0.495720630 0.079581330 0.494665970 0.746316260 0.079520600 0.994709020 0.495949760 0.079508490 0.494785320 0.995892790 0.079920290 0.245153330 0.246477320 0.080154690 0.244687840 0.996683170 0.079549500 0.995359750 0.246013880 0.079952370 0.494860550 0.495854240 0.079299620 0.244469420 0.746121370 0.079297700 0.244768490 0.495828570 0.079339620 0.994561460 0.745832800 0.079521200 0.744992460 0.245612350 0.079744970 0.744502960 0.995930280 0.079975290 0.494666280 0.246005020 0.079893480 0.994816520 0.995824270 0.080067890 0.328665090 0.329286610 0.157852730 0.077942970 0.578842870 0.156736050 0.078625680 0.328977820 0.157802890 0.828173540 0.578493330 0.157268420 0.578053200 0.079065040 0.157857740 0.578038780 0.829226670 0.157601950 0.328015400 0.079527240 0.157772900 0.827893870 0.829621030 0.157422620 0.578945950 0.578921380 0.156812390 0.579039410 0.328582110 0.157033690 0.328537630 0.579295790 0.156377010 0.829585930 0.327815760 0.157274180 0.327029500 0.831186170 0.156673710 0.078180150 0.079404100 0.157795530 0.077916750 0.829571430 0.157295350 0.828380040 0.078978980 0.157818700 0.411676940 0.411983370 0.235345280 0.411670370 0.161208680 0.237126270 0.159550050 0.412750060 0.236309850 0.662014190 0.161713540 0.236798910 0.160919990 0.663956860 0.234595360 0.911132690 0.912457990 0.237018280 0.909703180 0.663249110 0.235611080 0.661296260 0.912425060 0.236997110 0.161381760 0.161796540 0.237110960 0.911171060 0.412102900 0.236711280 0.911705010 0.161850780 0.237104010 0.663886260 0.411896020 0.235357040 0.411368590 0.912965490 0.236749920 0.411965470 0.665753140 0.234242900 0.161511710 0.912911800 0.236730400 0.661628420 0.662589760 0.236644240 0.538372080 0.407395230 0.319427010 0.452562800 0.559720240 0.302355320 0.250598110 0.503674130 0.326801330 0.104527620 0.634587890 0.325550450 0.441254230 0.482216490 0.315908520 0.152036100 0.533420820 0.321901600 0.596740190 0.383510040 0.382982180 0.335205230 0.514127020 0.397873350 0.475655880 0.405849380 0.409481740 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) 0.66095672 0.66310052 0.00060900 0.41115099 0.91304128 0.00046251 0.41108740 0.66312993 0.00048558 0.16086890 0.91316309 0.00067561 0.91104266 0.41290507 0.00065166 0.91131063 0.16273975 0.00095303 0.66122739 0.41287315 0.00062214 0.16118823 0.16316445 0.00079460 0.91093865 0.91304552 0.00082837 0.91068227 0.66317277 0.00049001 0.66099489 0.91289161 0.00069855 0.16086006 0.66311189 0.00037786 0.66120014 0.16263278 0.00082523 0.41124444 0.41277287 0.00052182 0.41114563 0.16284422 0.00094866 0.16110275 0.41281873 0.00061760 0.74458301 0.74594042 0.07976187 0.74502193 0.49572063 0.07958133 0.49466597 0.74631626 0.07952060 0.99470902 0.49594976 0.07950849 0.49478532 0.99589279 0.07992029 0.24515333 0.24647732 0.08015469 0.24468784 0.99668317 0.07954950 0.99535975 0.24601388 0.07995237 0.49486055 0.49585424 0.07929962 0.24446942 0.74612137 0.07929770 0.24476849 0.49582857 0.07933962 0.99456146 0.74583280 0.07952120 0.74499246 0.24561235 0.07974497 0.74450296 0.99593028 0.07997529 0.49466628 0.24600502 0.07989348 0.99481652 0.99582427 0.08006789 0.32866509 0.32928661 0.15785273 0.07794297 0.57884287 0.15673605 0.07862568 0.32897782 0.15780289 0.82817354 0.57849333 0.15726842 0.57805320 0.07906504 0.15785774 0.57803878 0.82922667 0.15760195 0.32801540 0.07952724 0.15777290 0.82789387 0.82962103 0.15742262 0.57894595 0.57892138 0.15681239 0.57903941 0.32858211 0.15703369 0.32853763 0.57929579 0.15637701 0.82958593 0.32781576 0.15727418 0.32702950 0.83118617 0.15667371 0.07818015 0.07940410 0.15779553 0.07791675 0.82957143 0.15729535 0.82838004 0.07897898 0.15781870 0.41167694 0.41198337 0.23534528 0.41167037 0.16120868 0.23712627 0.15955005 0.41275006 0.23630985 0.66201419 0.16171354 0.23679891 0.16091999 0.66395686 0.23459536 0.91113269 0.91245799 0.23701828 0.90970318 0.66324911 0.23561108 0.66129626 0.91242506 0.23699711 0.16138176 0.16179654 0.23711096 0.91117106 0.41210290 0.23671128 0.91170501 0.16185078 0.23710401 0.66388626 0.41189602 0.23535704 0.41136859 0.91296549 0.23674992 0.41196547 0.66575314 0.23424290 0.16151171 0.91291180 0.23673040 0.66162842 0.66258976 0.23664424 0.53837208 0.40739523 0.31942701 0.45256280 0.55972024 0.30235532 0.25059811 0.50367413 0.32680133 0.10452762 0.63458789 0.32555045 0.44125423 0.48221649 0.31590852 0.15203610 0.53342082 0.32190160 0.59674019 0.38351004 0.38298218 0.33520523 0.51412702 0.39787335 0.47565588 0.40584938 0.40948174 position of ions in cartesian coordinates (Angst): 11.00382464 6.36678385 0.01769292 9.61978764 8.76659918 0.01343703 8.23371172 6.36706623 0.01410727 6.84561059 8.76776874 0.01962810 12.38955645 3.96452310 0.01893229 11.00574863 1.56255165 0.02768782 9.61970279 3.96421662 0.01807467 2.69157151 1.56662942 0.02308505 15.16090654 8.76663989 0.02406615 13.77290715 6.36747756 0.01423597 12.38895208 8.76516211 0.02029456 5.45936642 6.36689302 0.01097774 8.23220586 1.56152457 0.02397492 6.84761113 3.96325378 0.01516013 5.46104883 1.56355472 0.02756086 4.07456965 3.96369410 0.01794277 12.39019968 7.16217417 2.31727468 11.00798521 4.75967972 2.31202956 9.62147810 7.16578281 2.31026521 13.77751098 4.76187972 2.30991338 11.00631617 9.56210097 2.32187716 4.08432479 2.36656098 2.32868705 8.23789205 9.56968984 2.31110482 12.39921867 2.36211125 2.32280916 8.23521188 4.76096258 2.30384520 6.84649381 7.16391157 2.30378942 5.46232412 4.76071611 2.30500730 15.16108896 7.16114085 2.31028264 9.62119591 2.35825594 2.31678369 13.77511829 9.56246093 2.32347505 6.84803153 2.36202618 2.32109827 16.54973183 9.56144308 2.32616530 5.46926035 3.16165740 4.58600249 4.07293196 5.55778094 4.55356024 2.69538686 3.15869255 4.58455452 12.38872500 5.55442482 4.56902688 6.84711059 0.75914587 4.58614804 11.00543370 7.96185014 4.57871673 4.07752889 0.76358370 4.58368324 13.77773800 7.96563660 4.57350676 9.62793671 5.55853476 4.55577810 8.24122983 3.15489312 4.56220740 6.85376043 5.56212967 4.54312927 11.01476562 3.14753498 4.56919422 8.23338150 7.98066435 4.55174912 1.30694805 0.76240136 4.58434069 5.46254233 7.96516036 4.56980926 9.62198196 0.75831956 4.58501384 6.84802966 3.95567336 6.83734795 5.45780004 1.54785103 6.88909001 4.05697436 3.96303477 6.86537104 8.23613539 1.55269846 6.87957941 5.46471491 6.37500603 6.81556097 15.15980090 8.76099870 6.88595264 13.76247527 6.36821054 6.84507008 12.38970704 8.76068252 6.88533760 2.68613422 1.55349538 6.88864521 12.38653322 3.95682104 6.87703355 11.00519312 1.55401617 6.88844330 9.64376474 3.95483467 6.83768961 9.62178001 8.76587148 6.87815613 8.25798842 6.39225307 6.80532115 6.85134434 8.76535597 6.87758903 11.00844034 6.36187977 6.87508587 8.22725178 3.91162017 9.28012498 8.12029892 5.37417431 8.78415122 5.57044799 4.83604554 9.49436676 4.67669299 6.09301879 9.45802568 7.56528383 4.63001923 9.17790436 4.64260019 5.12165947 9.35201779 8.74196679 3.68228565 11.12655594 6.56642367 4.93640935 11.55918034 7.52335426 3.89677764 11.89643207 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4615 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4223759E+04 (-0.2538336E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14408.226755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634557 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -403230.07337163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60051987 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00072984 eigenvalues EBANDS = 2468.13846745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.75858457 eV energy without entropy = 4223.75785472 energy(sigma->0) = 4223.75834128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4328337E+04 (-0.3926717E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14408.226755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634557 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -403230.07337163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60051987 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00241745 eigenvalues EBANDS = -1860.19515686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.57818703 eV energy without entropy = -104.57576958 energy(sigma->0) = -104.57738121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3226036E+03 (-0.3014047E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14408.226755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634557 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -403230.07337163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60051987 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01039563 eigenvalues EBANDS = -2182.81153605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.18175315 eV energy without entropy = -427.19214878 energy(sigma->0) = -427.18521836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.8463997E+01 (-0.8365153E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14408.226755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634557 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -403230.07337163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60051987 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01143384 eigenvalues EBANDS = -2191.27657104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.64574993 eV energy without entropy = -435.65718377 energy(sigma->0) = -435.64956121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2991614E+00 (-0.2983708E+00) number of electron 674.0000009 magnetization 69.8729543 augmentation part 188.3297538 magnetization 53.6153907 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14408.226755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99418E+01 rms(broyden)= 0.99414E+01 rms(prec ) = 0.10018E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634557 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -403230.07337163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60051987 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01145833 eigenvalues EBANDS = -2191.57575691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.94491131 eV energy without entropy = -435.95636963 energy(sigma->0) = -435.94873075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4639891E+02 (-0.1115930E+02) number of electron 674.0000009 magnetization 67.2269528 augmentation part 199.3930599 magnetization 50.4940346 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.840513 electrons x Angstroem Tr[quadrupol] -14395.094608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020667 eV added-field ion interaction 9.577279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73320E+01 rms(broyden)= 0.73314E+01 rms(prec ) = 0.78871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 0.8917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.20889296 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402390.90318113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02071231 PAW double counting = 52065.05153785 -50357.01473659 entropy T*S EENTRO = 0.00929076 eigenvalues EBANDS = -2908.50248762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.54600169 eV energy without entropy = -389.55529245 energy(sigma->0) = -389.54909861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11342 total energy-change (2. order) :-0.4246035E+03 (-0.4487016E+02) number of electron 674.0000008 magnetization 65.7314581 augmentation part 181.1514312 magnetization 46.5734331 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.579432 electrons x Angstroem Tr[quadrupol] -14401.327718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.266411 eV added-field ion interaction -349.796419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15071E+02 rms(broyden)= 0.15070E+02 rms(prec ) = 0.20412E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5946 1.0466 0.1426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1002.58945160 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -403195.29062141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.57518259 PAW double counting = 55863.95574513 -54187.73159461 entropy T*S EENTRO = 0.00915155 eigenvalues EBANDS = -2128.84081367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -814.14952904 eV energy without entropy = -814.15868060 energy(sigma->0) = -814.15257956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10026 total energy-change (2. order) : 0.3175529E+03 (-0.1148422E+02) number of electron 674.0000009 magnetization 62.8569080 augmentation part 195.7282418 magnetization 50.7632465 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.255851 electrons x Angstroem Tr[quadrupol] -14409.805494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.148874 eV added-field ion interaction 99.740893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91371E+01 rms(broyden)= 0.91368E+01 rms(prec ) = 0.10258E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6197 1.3805 0.3203 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1453.24430048 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402932.98643627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34396616 PAW double counting = 57781.65478539 -56129.72180158 entropy T*S EENTRO = -0.00860204 eigenvalues EBANDS = -2499.70679553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.59661361 eV energy without entropy = -496.58801157 energy(sigma->0) = -496.59374627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.7525620E+02 (-0.6602456E+01) number of electron 674.0000009 magnetization 60.0709993 augmentation part 200.1026207 magnetization 50.8157639 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.406142 electrons x Angstroem Tr[quadrupol] -14387.305159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004826 eV added-field ion interaction -14.321983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58940E+01 rms(broyden)= 0.58938E+01 rms(prec ) = 0.79495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7138 1.6916 0.6795 0.3649 0.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.32547235 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402304.94120887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.88943252 PAW double counting = 60606.58598504 -58985.22557721 entropy T*S EENTRO = -0.00901644 eigenvalues EBANDS = -2912.54946612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.34040896 eV energy without entropy = -421.33139252 energy(sigma->0) = -421.33740348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10316 total energy-change (2. order) : 0.3485241E+02 (-0.4006968E+01) number of electron 674.0000009 magnetization 58.1888120 augmentation part 199.9360173 magnetization 43.7314060 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -2.530795 electrons x Angstroem Tr[quadrupol] -14416.848926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.187375 eV added-field ion interaction -104.346413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40469E+01 rms(broyden)= 0.40466E+01 rms(prec ) = 0.58598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6995 1.8026 0.6143 0.6143 0.3440 0.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1249.11849306 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -403029.31635452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.01352655 PAW double counting = 61156.01813184 -59527.97498916 entropy T*S EENTRO = -0.02596838 eigenvalues EBANDS = -2074.90480844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.48799928 eV energy without entropy = -386.46203091 energy(sigma->0) = -386.47934316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10386 total energy-change (2. order) : 0.4080962E+00 (-0.2407795E+01) number of electron 674.0000009 magnetization 56.6314459 augmentation part 199.4500510 magnetization 40.4165895 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.917826 electrons x Angstroem Tr[quadrupol] -14430.412961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024644 eV added-field ion interaction -43.319479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45247E+01 rms(broyden)= 0.45245E+01 rms(prec ) = 0.57184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6689 2.0763 0.6818 0.4449 0.4449 0.1232 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.30815837 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -403258.33164735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.50813653 PAW double counting = 61639.37588514 -60013.00718132 entropy T*S EENTRO = -0.01273297 eigenvalues EBANDS = -1905.50449122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.07990305 eV energy without entropy = -386.06717008 energy(sigma->0) = -386.07565873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10000 total energy-change (2. order) : 0.1202764E+02 (-0.7534474E+00) number of electron 674.0000009 magnetization 55.5736889 augmentation part 200.4884536 magnetization 39.1380654 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.224566 electrons x Angstroem Tr[quadrupol] -14422.844474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001475 eV added-field ion interaction -10.599035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29992E+01 rms(broyden)= 0.29986E+01 rms(prec ) = 0.38304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6414 2.0614 0.4671 0.4671 0.5515 0.5515 0.1228 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.05177087 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -403069.59867420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.12348835 PAW double counting = 62287.09195101 -60669.02359128 entropy T*S EENTRO = 0.00185240 eigenvalues EBANDS = -2105.28303318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.05226625 eV energy without entropy = -374.05411865 energy(sigma->0) = -374.05288372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.6823561E+00 (-0.3331136E+00) number of electron 674.0000009 magnetization 54.8346953 augmentation part 200.9331691 magnetization 38.8607842 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.112960 electrons x Angstroem Tr[quadrupol] -14416.176657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction 3.309316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22676E+01 rms(broyden)= 0.22675E+01 rms(prec ) = 0.29113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6194 2.0763 0.5611 0.5611 0.6001 0.1229 0.3902 0.3902 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.96122396 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402922.34297371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77490299 PAW double counting = 62199.75376296 -60581.75425930 entropy T*S EENTRO = -0.00162625 eigenvalues EBANDS = -2263.34491061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.36991019 eV energy without entropy = -373.36828395 energy(sigma->0) = -373.36936811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.7241737E+00 (-0.1516164E+00) number of electron 674.0000009 magnetization 53.2087014 augmentation part 201.0020351 magnetization 37.6228579 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.203807 electrons x Angstroem Tr[quadrupol] -14412.572333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001215 eV added-field ion interaction 7.795027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15151E+01 rms(broyden)= 0.15151E+01 rms(prec ) = 0.17741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6369 2.1060 0.7785 0.7785 0.5532 0.4646 0.4646 0.1229 0.2673 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.44609370 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402843.13694017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.01795818 PAW double counting = 62213.80180691 -60596.04049334 entropy T*S EENTRO = -0.01703528 eigenvalues EBANDS = -2344.30109623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.64573646 eV energy without entropy = -372.62870118 energy(sigma->0) = -372.64005803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.4519565E+01 (-0.1456312E+00) number of electron 674.0000009 magnetization 51.2733569 augmentation part 201.1687442 magnetization 35.7142597 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.398774 electrons x Angstroem Tr[quadrupol] -14405.973506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004652 eV added-field ion interaction 11.682593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12930E+01 rms(broyden)= 0.12929E+01 rms(prec ) = 0.14286E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6401 2.0794 0.9514 0.9514 0.5427 0.5427 0.3801 0.3801 0.1229 0.2297 0.2204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.33022211 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402718.75594469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99616157 PAW double counting = 62282.57783549 -60665.39684917 entropy T*S EENTRO = -0.00708844 eigenvalues EBANDS = -2472.49360764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.16530101 eV energy without entropy = -377.15821258 energy(sigma->0) = -377.16293820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) :-0.5543507E+01 (-0.1411510E+00) number of electron 674.0000009 magnetization 48.3865570 augmentation part 201.0466919 magnetization 33.1743271 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.503184 electrons x Angstroem Tr[quadrupol] -14403.993447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007407 eV added-field ion interaction 13.240089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13385E+01 rms(broyden)= 0.13384E+01 rms(prec ) = 0.15908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6681 1.9623 1.1922 1.1922 0.6386 0.6386 0.1229 0.3878 0.3878 0.3590 0.2779 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.88496312 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402690.65401792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.68596222 PAW double counting = 62261.31368184 -60642.58913399 entropy T*S EENTRO = -0.00829394 eigenvalues EBANDS = -2505.92593940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70880829 eV energy without entropy = -382.70051435 energy(sigma->0) = -382.70604365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.5693125E+01 (-0.2389230E+00) number of electron 674.0000009 magnetization 46.1042756 augmentation part 200.5819130 magnetization 31.4972150 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.575403 electrons x Angstroem Tr[quadrupol] -14404.976563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009686 eV added-field ion interaction 30.591364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99988E+00 rms(broyden)= 0.99984E+00 rms(prec ) = 0.10979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6815 1.8165 1.8165 1.0126 0.6683 0.6683 0.6365 0.3737 0.3737 0.1229 0.2726 0.2312 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.23395910 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402725.05130385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.07428420 PAW double counting = 62191.43516461 -60569.79245708 entropy T*S EENTRO = -0.00445992 eigenvalues EBANDS = -2493.88109062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.40193379 eV energy without entropy = -388.39747387 energy(sigma->0) = -388.40044715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) :-0.3190287E+01 (-0.9031607E-01) number of electron 674.0000009 magnetization 44.3843084 augmentation part 200.4519288 magnetization 30.1806609 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.639614 electrons x Angstroem Tr[quadrupol] -14405.010988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011968 eV added-field ion interaction 39.730269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68423E+00 rms(broyden)= 0.68421E+00 rms(prec ) = 0.72823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6814 1.9514 1.9514 0.9130 0.6670 0.6670 0.7010 0.4109 0.4109 0.3763 0.1229 0.2533 0.2477 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.37058192 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402729.40196580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.74533036 PAW double counting = 62176.83987851 -60554.43450732 entropy T*S EENTRO = -0.01208120 eigenvalues EBANDS = -2500.28342656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.59222033 eV energy without entropy = -391.58013913 energy(sigma->0) = -391.58819326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10311 total energy-change (2. order) :-0.2670404E+01 (-0.3904925E-01) number of electron 674.0000009 magnetization 41.5173832 augmentation part 200.4697360 magnetization 27.8761873 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.668449 electrons x Angstroem Tr[quadrupol] -14404.461072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013072 eV added-field ion interaction 43.515773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65485E+00 rms(broyden)= 0.65484E+00 rms(prec ) = 0.72569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7087 2.1436 2.1436 0.6941 0.6941 0.7676 0.7676 0.7646 0.4107 0.4107 0.1229 0.3191 0.2645 0.2320 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.15498280 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402716.30514654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.63200326 PAW double counting = 62175.58853999 -60553.43508394 entropy T*S EENTRO = -0.01576223 eigenvalues EBANDS = -2517.46612717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.26262407 eV energy without entropy = -394.24686184 energy(sigma->0) = -394.25736999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11462 total energy-change (2. order) :-0.3384225E+01 (-0.8968686E-01) number of electron 674.0000009 magnetization 38.5497106 augmentation part 200.4709373 magnetization 26.0123881 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.664078 electrons x Angstroem Tr[quadrupol] -14404.339508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012901 eV added-field ion interaction 45.212522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65817E+00 rms(broyden)= 0.65816E+00 rms(prec ) = 0.73142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7251 2.2948 2.2948 0.9848 0.9848 0.6730 0.6730 0.6897 0.3929 0.3929 0.4208 0.1229 0.2820 0.2563 0.2282 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.85190175 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402713.11744796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.17726522 PAW double counting = 62127.82471868 -60505.56741507 entropy T*S EENTRO = -0.01738592 eigenvalues EBANDS = -2523.38245571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.64684925 eV energy without entropy = -397.62946333 energy(sigma->0) = -397.64105394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11788 total energy-change (2. order) :-0.2647250E+01 (-0.9026422E-01) number of electron 674.0000009 magnetization 34.5527813 augmentation part 200.4382930 magnetization 23.1275779 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.641630 electrons x Angstroem Tr[quadrupol] -14404.568988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012044 eV added-field ion interaction 39.855445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58365E+00 rms(broyden)= 0.58364E+00 rms(prec ) = 0.62882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7598 2.5007 2.5007 1.2179 1.2179 0.6642 0.6642 0.6384 0.6384 0.3890 0.3890 0.1229 0.3233 0.2604 0.2364 0.1857 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.49568228 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402723.86935565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.32496255 PAW double counting = 62062.82124445 -60440.20423777 entropy T*S EENTRO = -0.02091642 eigenvalues EBANDS = -2508.42544798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.29409876 eV energy without entropy = -400.27318235 energy(sigma->0) = -400.28712662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12285 total energy-change (2. order) :-0.3216457E+01 (-0.1251336E+00) number of electron 674.0000009 magnetization 29.4204852 augmentation part 200.3183073 magnetization 19.3013645 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.539414 electrons x Angstroem Tr[quadrupol] -14405.106027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008512 eV added-field ion interaction 23.849796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48765E+00 rms(broyden)= 0.48764E+00 rms(prec ) = 0.52175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8461 3.9772 2.2726 1.3929 1.3929 0.6700 0.6700 0.7070 0.7070 0.4904 0.3977 0.3977 0.1229 0.3064 0.2624 0.2342 0.1858 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.49356566 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402749.40630720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.94525138 PAW double counting = 61981.56371030 -60358.47824926 entropy T*S EENTRO = -0.01332542 eigenvalues EBANDS = -2468.19917066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.51055545 eV energy without entropy = -403.49723003 energy(sigma->0) = -403.50611364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12769 total energy-change (2. order) :-0.3885732E+01 (-0.1672927E+00) number of electron 674.0000009 magnetization 26.1666470 augmentation part 200.1295760 magnetization 18.1827376 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.290185 electrons x Angstroem Tr[quadrupol] -14406.845926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002463 eV added-field ion interaction 12.830343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67221E+00 rms(broyden)= 0.67219E+00 rms(prec ) = 0.78836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8757 4.7344 2.4160 1.4573 1.4573 0.6789 0.6789 0.7058 0.7058 0.5880 0.3958 0.3958 0.1229 0.3082 0.2656 0.2415 0.2305 0.1857 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.48016097 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402790.24810784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02754447 PAW double counting = 61892.03861778 -60268.70835628 entropy T*S EENTRO = -0.02589704 eigenvalues EBANDS = -2417.54421905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.39628722 eV energy without entropy = -407.37039018 energy(sigma->0) = -407.38765488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11847 total energy-change (2. order) :-0.1423803E+01 (-0.6622065E-01) number of electron 674.0000009 magnetization 25.2589755 augmentation part 200.0051309 magnetization 18.8472045 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.061922 electrons x Angstroem Tr[quadrupol] -14408.833954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 2.368325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69442E+00 rms(broyden)= 0.69441E+00 rms(prec ) = 0.82856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8297 4.7119 2.3980 1.4510 1.4510 0.6780 0.6780 0.7076 0.7076 0.5880 0.3957 0.3957 0.1229 0.3089 0.2655 0.2448 0.2316 0.1858 0.1947 0.0482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02049480 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402830.50193086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.05347124 PAW double counting = 61804.69137665 -60180.95998831 entropy T*S EENTRO = -0.02345401 eigenvalues EBANDS = -2367.68402910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.82008981 eV energy without entropy = -408.79663580 energy(sigma->0) = -408.81227181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) :-0.1349934E+00 (-0.7169997E-02) number of electron 674.0000009 magnetization 25.1391042 augmentation part 199.9769559 magnetization 19.1150126 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.020128 electrons x Angstroem Tr[quadrupol] -14409.667753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.610611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63669E+00 rms(broyden)= 0.63669E+00 rms(prec ) = 0.74917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8137 4.7053 2.3785 1.4386 1.4386 0.6777 0.6777 0.7141 0.7141 0.4181 0.6041 0.3952 0.3952 0.1229 0.3101 0.2697 0.2543 0.2329 0.1857 0.1950 0.1455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.26288071 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402844.53373851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96548049 PAW double counting = 61776.03252725 -60152.15921867 entropy T*S EENTRO = -0.02322304 eigenvalues EBANDS = -2353.08376120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.95508321 eV energy without entropy = -408.93186017 energy(sigma->0) = -408.94734219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11015 total energy-change (2. order) :-0.1456602E+00 (-0.1448143E-02) number of electron 674.0000009 magnetization 24.5599096 augmentation part 199.9739148 magnetization 18.5915254 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.035590 electrons x Angstroem Tr[quadrupol] -14409.867752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 3.591091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61965E+00 rms(broyden)= 0.61965E+00 rms(prec ) = 0.72233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7887 4.7194 2.3705 1.4391 1.4391 0.6760 0.6760 0.7221 0.7221 0.5901 0.3385 0.3385 0.3955 0.3955 0.1229 0.3128 0.2722 0.2592 0.2334 0.1857 0.1954 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.24333496 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402846.19156175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81242288 PAW double counting = 61773.19456414 -60149.31608495 entropy T*S EENTRO = -0.02360887 eigenvalues EBANDS = -2353.40377963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.10074345 eV energy without entropy = -409.07713458 energy(sigma->0) = -409.09287383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.3824141E+00 (-0.1662416E-02) number of electron 674.0000009 magnetization 26.3338098 augmentation part 199.9715554 magnetization 20.7285746 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.043302 electrons x Angstroem Tr[quadrupol] -14409.842992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -2.948167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70777E+00 rms(broyden)= 0.70777E+00 rms(prec ) = 0.85406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8379 4.6862 2.2967 1.8725 1.3968 1.3968 0.6795 0.6795 0.7403 0.7403 0.5557 0.4235 0.4235 0.3971 0.3971 0.1229 0.3188 0.2653 0.2627 0.2337 0.1858 0.1958 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70405967 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402848.79986462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52470359 PAW double counting = 61763.22112264 -60139.38167792 entropy T*S EENTRO = -0.01902366 eigenvalues EBANDS = -2344.31644698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.48315750 eV energy without entropy = -409.46413384 energy(sigma->0) = -409.47681628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12718 total energy-change (2. order) : 0.1018356E+01 (-0.8413659E-02) number of electron 674.0000009 magnetization 28.8644543 augmentation part 199.9756500 magnetization 22.2534428 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.035412 electrons x Angstroem Tr[quadrupol] -14409.277392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.777041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65694E+00 rms(broyden)= 0.65694E+00 rms(prec ) = 0.78212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9136 4.8301 3.7647 2.3267 1.3624 1.3624 0.6825 0.6825 0.7421 0.7421 0.6004 0.5670 0.5670 0.3920 0.3920 0.1229 0.3013 0.2777 0.2602 0.2602 0.2341 0.1858 0.1961 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.42928576 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402841.39629852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50288211 PAW double counting = 61800.01692521 -60176.25292764 entropy T*S EENTRO = -0.02433573 eigenvalues EBANDS = -2356.32430245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.46480149 eV energy without entropy = -408.44046576 energy(sigma->0) = -408.45668958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14183 total energy-change (2. order) : 0.8051502E+00 (-0.1636586E-01) number of electron 674.0000009 magnetization 31.8206680 augmentation part 200.0004223 magnetization 23.6243636 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.128130 electrons x Angstroem Tr[quadrupol] -14408.395460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction 6.047465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55563E+00 rms(broyden)= 0.55562E+00 rms(prec ) = 0.64505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 5.9622 5.3104 2.3761 1.3672 1.3672 0.8164 0.8164 0.6769 0.6769 0.6299 0.6071 0.6071 0.3874 0.3874 0.3350 0.3350 0.1229 0.3037 0.2629 0.2369 0.2335 0.1858 0.1958 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.69926584 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402833.78967168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.30320462 PAW double counting = 61827.60005798 -60203.81447727 entropy T*S EENTRO = -0.01801384 eigenvalues EBANDS = -2368.22398676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65965133 eV energy without entropy = -407.64163749 energy(sigma->0) = -407.65364671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14709 total energy-change (2. order) : 0.3996946E+00 (-0.1477833E-01) number of electron 674.0000009 magnetization 33.9793736 augmentation part 199.9838939 magnetization 24.5683315 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.206690 electrons x Angstroem Tr[quadrupol] -14407.703458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001250 eV added-field ion interaction 8.521954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54009E+00 rms(broyden)= 0.54008E+00 rms(prec ) = 0.56789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0288 7.1525 5.2369 2.3939 1.3689 1.3689 0.8335 0.8335 0.6743 0.6743 0.6365 0.6365 0.5863 0.3876 0.3876 0.3599 0.3599 0.3067 0.1229 0.2626 0.2386 0.2336 0.1858 0.1958 0.1610 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.17298616 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402833.58657092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.92036166 PAW double counting = 61841.74642350 -60217.87082993 entropy T*S EENTRO = -0.00838506 eigenvalues EBANDS = -2371.21791189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.25995671 eV energy without entropy = -407.25157165 energy(sigma->0) = -407.25716169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12423 total energy-change (2. order) :-0.1766494E-01 (-0.4773416E-02) number of electron 674.0000009 magnetization 21.5117075 augmentation part 199.9719338 magnetization 11.5232139 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.276284 electrons x Angstroem Tr[quadrupol] -14407.038678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002233 eV added-field ion interaction 10.567044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57498E+00 rms(broyden)= 0.57498E+00 rms(prec ) = 0.58481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 7.4928 2.3113 1.9542 1.9542 1.4311 1.4311 0.8487 0.8487 0.6759 0.6759 0.7732 0.5540 0.5540 0.3878 0.3878 0.4221 0.1229 0.3377 0.3107 0.2621 0.2428 0.2339 0.1858 0.1959 0.1978 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.21709275 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402828.19121178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.02087078 PAW double counting = 61865.44544288 -60241.61731682 entropy T*S EENTRO = -0.01114630 eigenvalues EBANDS = -2378.72532292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.27762165 eV energy without entropy = -407.26647535 energy(sigma->0) = -407.27390621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17200 total energy-change (2. order) :-0.4275987E+01 (-0.2049423E+00) number of electron 674.0000009 magnetization 21.4264332 augmentation part 199.1857882 magnetization 16.3795029 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.267119 electrons x Angstroem Tr[quadrupol] -14413.216846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002087 eV added-field ion interaction -7.825583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10154E+01 rms(broyden)= 0.10141E+01 rms(prec ) = 0.11711E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9480 7.6118 2.3745 2.1176 2.1176 1.4192 1.4192 0.8679 0.8679 0.6752 0.6752 0.7756 0.5601 0.5601 0.3892 0.3892 0.4292 0.3400 0.1229 0.3058 0.2631 0.2425 0.2338 0.1858 0.1958 0.2005 0.1612 0.0964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.82461112 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402908.01231190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06994199 PAW double counting = 61697.78033018 -60073.58042855 entropy T*S EENTRO = -0.02784931 eigenvalues EBANDS = -2281.19187220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55360889 eV energy without entropy = -411.52575959 energy(sigma->0) = -411.54432579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13600 total energy-change (2. order) : 0.1021250E+01 (-0.9574126E-02) number of electron 674.0000009 magnetization 13.9782424 augmentation part 199.9917420 magnetization 8.6201062 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.145667 electrons x Angstroem Tr[quadrupol] -14412.361127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000621 eV added-field ion interaction -3.832891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54351E+00 rms(broyden)= 0.54191E+00 rms(prec ) = 0.55620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0745 10.6153 2.5497 2.5497 2.2162 1.5283 1.5283 0.9410 0.9410 0.6757 0.6757 0.6731 0.6731 0.5376 0.5376 0.3878 0.3878 0.1229 0.3225 0.3225 0.2714 0.2714 0.2368 0.2348 0.1858 0.1962 0.1992 0.1616 0.1422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81876954 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402879.51100276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.95686160 PAW double counting = 61644.62956725 -60020.17530318 entropy T*S EENTRO = -0.02932045 eigenvalues EBANDS = -2313.80590071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53235896 eV energy without entropy = -410.50303850 energy(sigma->0) = -410.52258547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16229 total energy-change (2. order) :-0.2840216E+01 (-0.6067513E-01) number of electron 674.0000009 magnetization 13.2086225 augmentation part 199.5154465 magnetization 10.2220565 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.458335 electrons x Angstroem Tr[quadrupol] -14417.719489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006146 eV added-field ion interaction -10.692495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80205E+00 rms(broyden)= 0.80144E+00 rms(prec ) = 0.88126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 10.7455 2.6066 2.6066 2.2057 1.5398 1.5398 0.9260 0.9260 0.6759 0.6759 0.6931 0.6931 0.5255 0.5255 0.3874 0.3874 0.3241 0.3241 0.1229 0.2715 0.2715 0.2392 0.2327 0.1858 0.1963 0.2020 0.1619 0.1488 0.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.95364112 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402955.05744015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47949489 PAW double counting = 61632.56285636 -60008.53890328 entropy T*S EENTRO = -0.00157877 eigenvalues EBANDS = -2231.35461486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37257493 eV energy without entropy = -413.37099616 energy(sigma->0) = -413.37204867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11533 total energy-change (2. order) :-0.6038861E+00 (-0.3285018E-02) number of electron 674.0000009 magnetization 8.1233371 augmentation part 199.7931281 magnetization 5.9441668 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.419803 electrons x Angstroem Tr[quadrupol] -14417.066595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005156 eV added-field ion interaction -26.076442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60236E+00 rms(broyden)= 0.60202E+00 rms(prec ) = 0.67629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 11.8376 2.7500 2.7500 2.1968 1.5259 1.5259 0.9866 0.9866 0.6765 0.6765 0.6763 0.6763 0.4871 0.4871 0.3882 0.3882 0.3164 0.3164 0.1229 0.2448 0.2448 0.2594 0.2351 0.2351 0.2301 0.1946 0.1861 0.1829 0.1626 0.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.57068387 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402948.90862434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84135335 PAW double counting = 61638.54220770 -60014.61533869 entropy T*S EENTRO = -0.00281792 eigenvalues EBANDS = -2221.98789474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97646101 eV energy without entropy = -413.97364309 energy(sigma->0) = -413.97552170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14474 total energy-change (2. order) :-0.8775422E+00 (-0.1542451E-01) number of electron 674.0000009 magnetization 6.5145387 augmentation part 199.7917422 magnetization 5.2090169 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.613043 electrons x Angstroem Tr[quadrupol] -14419.858234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010995 eV added-field ion interaction -25.276181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52254E+00 rms(broyden)= 0.52253E+00 rms(prec ) = 0.63999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 12.2519 2.8385 2.8385 2.1579 1.5280 1.5280 0.9661 0.9661 0.6765 0.6765 0.6667 0.6667 0.5272 0.5272 0.4241 0.4241 0.3897 0.3897 0.3154 0.3154 0.1229 0.2671 0.2671 0.2393 0.2320 0.2058 0.1964 0.1858 0.1609 0.1737 0.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.36510566 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402973.15827909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06180564 PAW double counting = 61613.27643812 -59989.51171901 entropy T*S EENTRO = 0.01122006 eigenvalues EBANDS = -2198.48254436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85400320 eV energy without entropy = -414.86522327 energy(sigma->0) = -414.85774322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11014 total energy-change (2. order) :-0.1171811E-01 (-0.1606264E-02) number of electron 674.0000009 magnetization 4.8083671 augmentation part 199.9232916 magnetization 3.8976524 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.663818 electrons x Angstroem Tr[quadrupol] -14420.407623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012891 eV added-field ion interaction -21.427937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41964E+00 rms(broyden)= 0.41950E+00 rms(prec ) = 0.52232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 14.3869 2.9825 2.9825 2.0186 1.5723 1.5723 1.0198 1.0198 0.8179 0.8179 0.6775 0.6775 0.6045 0.6045 0.5618 0.5618 0.4783 0.3889 0.3889 0.3206 0.3206 0.1229 0.2679 0.2679 0.2337 0.2316 0.2100 0.1958 0.1858 0.1612 0.1746 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.21145272 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402968.92192311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92896643 PAW double counting = 61629.01410121 -60005.53328530 entropy T*S EENTRO = 0.01074519 eigenvalues EBANDS = -2206.15974821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86572131 eV energy without entropy = -414.87646650 energy(sigma->0) = -414.86930304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12665 total energy-change (2. order) :-0.2802211E+00 (-0.4388483E-02) number of electron 674.0000009 magnetization 1.7192554 augmentation part 199.9883251 magnetization 1.1511785 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.688256 electrons x Angstroem Tr[quadrupol] -14420.201619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013858 eV added-field ion interaction -42.751688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41562E+00 rms(broyden)= 0.41560E+00 rms(prec ) = 0.54179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 17.9786 2.8390 2.8390 1.8455 1.8455 1.7371 1.2694 1.2694 0.8891 0.8891 0.6779 0.6779 0.5943 0.5943 0.5333 0.5333 0.5563 0.3885 0.3885 0.3342 0.3342 0.1229 0.2947 0.2612 0.2612 0.2337 0.2273 0.2127 0.1958 0.1858 0.1612 0.1765 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.88673531 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402963.47060712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55434756 PAW double counting = 61674.41208489 -60051.60167263 entropy T*S EENTRO = 0.00546015 eigenvalues EBANDS = -2189.51626038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14594245 eV energy without entropy = -415.15140261 energy(sigma->0) = -415.14776250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13451 total energy-change (2. order) :-0.3517852E-01 (-0.6373187E-02) number of electron 674.0000009 magnetization 0.2552242 augmentation part 200.0695525 magnetization 0.3410578 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.775609 electrons x Angstroem Tr[quadrupol] -14420.733071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017599 eV added-field ion interaction -55.120084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39226E+00 rms(broyden)= 0.39226E+00 rms(prec ) = 0.52214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 19.8180 2.7763 2.7763 2.1112 2.1112 1.5239 1.3181 1.3181 0.9461 0.9461 0.6782 0.6782 0.6059 0.5771 0.5771 0.5463 0.5463 0.3895 0.3895 0.4069 0.3122 0.3122 0.1229 0.2711 0.2711 0.2459 0.2346 0.2161 0.2161 0.1957 0.1858 0.1612 0.1763 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.51459863 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402958.21587047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33788325 PAW double counting = 61697.20519674 -60075.07466153 entropy T*S EENTRO = 0.00308567 eigenvalues EBANDS = -2181.53532304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18112097 eV energy without entropy = -415.18420664 energy(sigma->0) = -415.18214953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11937 total energy-change (2. order) :-0.9885782E-01 (-0.2300373E-02) number of electron 674.0000009 magnetization 0.0412334 augmentation part 200.1071577 magnetization 0.4238908 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.823644 electrons x Angstroem Tr[quadrupol] -14420.740269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019846 eV added-field ion interaction -60.991159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34582E+00 rms(broyden)= 0.34582E+00 rms(prec ) = 0.44971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 20.3509 2.8072 2.8072 2.1589 2.1589 1.5013 1.3496 1.3496 0.9782 0.9782 0.6791 0.6791 0.6154 0.6154 0.6296 0.5222 0.5222 0.4460 0.3902 0.3902 0.3152 0.3152 0.3078 0.1229 0.2622 0.2622 0.2341 0.2203 0.2203 0.1612 0.1858 0.1958 0.1915 0.1756 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.64127666 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402951.22906317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06845354 PAW double counting = 61704.31947800 -60082.49364001 entropy T*S EENTRO = 0.00811838 eigenvalues EBANDS = -2182.17857195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27997879 eV energy without entropy = -415.28809717 energy(sigma->0) = -415.28268491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10574 total energy-change (2. order) :-0.2218723E+00 (-0.7494086E-03) number of electron 674.0000009 magnetization 0.0602988 augmentation part 200.1154775 magnetization 0.4788759 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.819354 electrons x Angstroem Tr[quadrupol] -14420.336422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019640 eV added-field ion interaction -63.118177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30079E+00 rms(broyden)= 0.30079E+00 rms(prec ) = 0.39053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 21.1886 2.7402 2.7402 2.2131 2.2131 1.5062 1.4171 1.4171 1.0167 1.0167 0.6808 0.6808 0.6623 0.6623 0.6446 0.5235 0.5235 0.4823 0.3891 0.3891 0.4111 0.3304 0.3304 0.1229 0.2700 0.2635 0.2584 0.2344 0.2264 0.2135 0.1958 0.1858 0.1612 0.1755 0.1701 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.51446408 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402942.14173274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74942919 PAW double counting = 61707.88698437 -60086.15623250 entropy T*S EENTRO = 0.00789195 eigenvalues EBANDS = -2188.94662522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50185111 eV energy without entropy = -415.50974306 energy(sigma->0) = -415.50448176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) :-0.1958796E+00 (-0.5214288E-03) number of electron 674.0000009 magnetization -0.2139854 augmentation part 200.1151870 magnetization 0.1763901 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.795754 electrons x Angstroem Tr[quadrupol] -14419.783443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018525 eV added-field ion interaction -61.300163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25105E+00 rms(broyden)= 0.25105E+00 rms(prec ) = 0.32139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 22.1168 2.6153 2.6153 2.2519 2.2519 1.4627 1.4627 1.4971 1.0968 1.0968 0.6802 0.6802 0.7232 0.7232 0.6142 0.5215 0.5215 0.5293 0.5293 0.3886 0.3886 0.3813 0.3148 0.3148 0.1229 0.2689 0.2689 0.2513 0.2340 0.2176 0.2176 0.1957 0.1858 0.1762 0.1612 0.1643 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.33359310 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402927.86767412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44945889 PAW double counting = 61711.65229059 -60089.96182944 entropy T*S EENTRO = 0.00648188 eigenvalues EBANDS = -2204.89402142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69773075 eV energy without entropy = -415.70421263 energy(sigma->0) = -415.69989138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10686 total energy-change (2. order) :-0.1293931E+00 (-0.4660789E-03) number of electron 674.0000009 magnetization -0.4575686 augmentation part 200.1178093 magnetization -0.0480718 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.802146 electrons x Angstroem Tr[quadrupol] -14420.371904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018824 eV added-field ion interaction -40.252918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20503E+00 rms(broyden)= 0.20503E+00 rms(prec ) = 0.25219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2938 22.4205 2.5683 2.5683 2.2558 2.2558 1.5499 1.4761 1.4761 1.1060 1.1060 0.7857 0.7857 0.6786 0.6786 0.6167 0.5415 0.5415 0.5459 0.5459 0.3891 0.3891 0.4169 0.3139 0.3139 0.1229 0.2755 0.2755 0.2588 0.2341 0.2303 0.2303 0.2118 0.1957 0.1858 0.1761 0.1612 0.1642 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.38053938 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402914.82802708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23444860 PAW double counting = 61708.84674722 -60087.14797378 entropy T*S EENTRO = 0.00516686 eigenvalues EBANDS = -2238.90199478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82712381 eV energy without entropy = -415.83229066 energy(sigma->0) = -415.82884609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10493 total energy-change (2. order) :-0.1329522E+00 (-0.2525469E-03) number of electron 674.0000009 magnetization -0.2806781 augmentation part 200.1256547 magnetization 0.1563455 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.774476 electrons x Angstroem Tr[quadrupol] -14419.831384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017547 eV added-field ion interaction -45.796621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20834E+00 rms(broyden)= 0.20834E+00 rms(prec ) = 0.26124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 22.5750 2.5539 2.5539 2.3477 2.3477 1.6824 1.4405 1.4405 1.0184 1.0184 1.0296 1.0296 0.6785 0.6785 0.6036 0.6036 0.6083 0.5367 0.5367 0.4444 0.3897 0.3897 0.3299 0.3299 0.1229 0.3044 0.3017 0.2679 0.2679 0.2484 0.2341 0.2175 0.2175 0.1957 0.1858 0.1762 0.1612 0.1641 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.83811319 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402906.66458443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05773479 PAW double counting = 61705.42926352 -60083.72305209 entropy T*S EENTRO = 0.00532768 eigenvalues EBANDS = -2241.48684844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96007602 eV energy without entropy = -415.96540370 energy(sigma->0) = -415.96185191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.3329499E-01 (-0.4801074E-03) number of electron 674.0000009 magnetization 0.0912251 augmentation part 200.1376997 magnetization 0.4583133 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.725221 electrons x Angstroem Tr[quadrupol] -14418.995393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015386 eV added-field ion interaction -45.047830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18180E+00 rms(broyden)= 0.18180E+00 rms(prec ) = 0.22996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 22.4369 2.5755 2.5755 2.4780 2.4780 1.6661 1.4735 1.4735 1.0797 1.0797 1.1003 1.1003 0.6798 0.6798 0.6500 0.6500 0.5749 0.5173 0.5173 0.4881 0.4881 0.3888 0.3888 0.3661 0.3176 0.3176 0.1229 0.2692 0.2692 0.2563 0.2341 0.2265 0.2200 0.2200 0.1957 0.1858 0.1762 0.1612 0.1641 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.58906499 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402888.99989516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92848587 PAW double counting = 61706.27475781 -60084.60640409 entropy T*S EENTRO = 0.00393427 eigenvalues EBANDS = -2259.76728446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99337101 eV energy without entropy = -415.99730527 energy(sigma->0) = -415.99468243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10919 total energy-change (2. order) :-0.5947487E-01 (-0.2995108E-03) number of electron 674.0000009 magnetization 0.6747233 augmentation part 200.1447558 magnetization 0.9386578 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.685433 electrons x Angstroem Tr[quadrupol] -14418.221975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013744 eV added-field ion interaction -44.621387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15100E+00 rms(broyden)= 0.15100E+00 rms(prec ) = 0.19033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 22.1945 2.6038 2.6038 2.5784 2.5784 1.7237 1.7237 1.4018 1.1595 1.1595 1.1920 1.1920 0.6798 0.6798 0.6691 0.6691 0.6021 0.6021 0.5258 0.5258 0.5232 0.3890 0.3890 0.3596 0.3208 0.3208 0.1229 0.2775 0.2662 0.2662 0.2400 0.2344 0.2186 0.2186 0.1171 0.1957 0.1858 0.1762 0.1836 0.1612 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.01715049 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402874.54373688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79682684 PAW double counting = 61710.19822801 -60088.58404314 entropy T*S EENTRO = 0.00253870 eigenvalues EBANDS = -2274.52377966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05284588 eV energy without entropy = -416.05538458 energy(sigma->0) = -416.05369211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11700 total energy-change (2. order) :-0.1265624E+00 (-0.5042404E-03) number of electron 674.0000009 magnetization 1.0467562 augmentation part 200.1569717 magnetization 1.1467068 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.638786 electrons x Angstroem Tr[quadrupol] -14417.833326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011937 eV added-field ion interaction -28.243474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10250E+00 rms(broyden)= 0.10250E+00 rms(prec ) = 0.12614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2735 22.0198 2.6178 2.6178 2.5143 2.5143 2.1647 2.1647 1.4084 1.1955 1.1955 1.1631 1.1631 0.6796 0.6796 0.6681 0.6681 0.6062 0.5819 0.5819 0.5296 0.5296 0.4517 0.3891 0.3891 0.3409 0.3232 0.3232 0.1229 0.2693 0.2693 0.2595 0.2449 0.2340 0.2180 0.2180 0.1957 0.1858 0.1171 0.1612 0.1762 0.1640 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.39687029 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402853.24101912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56621004 PAW double counting = 61715.60406467 -60094.08595494 entropy T*S EENTRO = 0.00082073 eigenvalues EBANDS = -2312.00436969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17940825 eV energy without entropy = -416.18022898 energy(sigma->0) = -416.17968182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11650 total energy-change (2. order) :-0.1998655E+00 (-0.4933834E-03) number of electron 674.0000009 magnetization 1.2513238 augmentation part 200.1715940 magnetization 1.2184828 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.578405 electrons x Angstroem Tr[quadrupol] -14416.559142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009787 eV added-field ion interaction -29.025269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83474E-01 rms(broyden)= 0.83473E-01 rms(prec ) = 0.10738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 21.6990 2.9463 2.9463 2.6070 2.6070 2.3269 2.3269 1.6593 1.2311 1.2311 1.1273 1.1273 0.6795 0.6795 0.7146 0.7146 0.6589 0.6589 0.6456 0.5309 0.5309 0.5301 0.3891 0.3891 0.3598 0.3410 0.3174 0.3174 0.1229 0.2732 0.2664 0.2584 0.2410 0.2340 0.2183 0.2183 0.1957 0.1858 0.1171 0.1762 0.1612 0.1641 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.61722549 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402830.34781410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26694663 PAW double counting = 61715.09860072 -60093.63758826 entropy T*S EENTRO = 0.00027763 eigenvalues EBANDS = -2333.96089167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37927377 eV energy without entropy = -416.37955141 energy(sigma->0) = -416.37936632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13067 total energy-change (2. order) :-0.1582422E+00 (-0.1124889E-02) number of electron 674.0000009 magnetization 1.2093067 augmentation part 200.1894154 magnetization 1.0551605 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.483782 electrons x Angstroem Tr[quadrupol] -14415.232808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006847 eV added-field ion interaction -17.059835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67764E-01 rms(broyden)= 0.67763E-01 rms(prec ) = 0.89050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 21.5644 2.6049 2.6049 2.9535 2.9535 2.3075 2.3075 2.2981 1.2560 1.2560 1.1134 1.1134 0.6795 0.6795 0.7911 0.7911 0.6598 0.6598 0.5845 0.5845 0.5300 0.5300 0.4629 0.3891 0.3891 0.3405 0.3361 0.3151 0.3151 0.1229 0.2711 0.2675 0.2562 0.2416 0.2341 0.2182 0.2182 0.1957 0.1858 0.1171 0.1762 0.1612 0.1641 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.58559970 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402793.92524644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96475688 PAW double counting = 61715.71169326 -60094.31633107 entropy T*S EENTRO = 0.00010921 eigenvalues EBANDS = -2382.14206730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53751599 eV energy without entropy = -416.53762520 energy(sigma->0) = -416.53755239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12338 total energy-change (2. order) :-0.9418928E-01 (-0.7148558E-03) number of electron 674.0000009 magnetization 0.1546584 augmentation part 200.1960454 magnetization -0.0341631 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.437689 electrons x Angstroem Tr[quadrupol] -14414.353064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005604 eV added-field ion interaction -11.516747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50815E-01 rms(broyden)= 0.50814E-01 rms(prec ) = 0.61136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 22.2862 4.2151 2.7334 2.7334 2.3787 1.9651 1.9651 1.1151 1.1151 0.9365 0.9365 0.8019 0.8019 0.6770 0.6770 0.5124 0.5124 0.5472 0.5472 0.4861 0.4861 0.3821 0.1068 0.1068 0.3353 0.3022 0.3022 0.2889 0.2775 0.2547 0.2430 0.2355 0.2213 0.2213 0.1586 0.1956 0.1859 0.1639 0.1777 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.12992997 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402771.72226350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79193143 PAW double counting = 61718.27624171 -60096.91837774 entropy T*S EENTRO = 0.00019708 eigenvalues EBANDS = -2409.77333399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63170527 eV energy without entropy = -416.63190235 energy(sigma->0) = -416.63177096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12897 total energy-change (2. order) :-0.7618477E-01 (-0.1246954E-02) number of electron 674.0000009 magnetization 0.1553922 augmentation part 200.1886380 magnetization 0.2014914 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.506340 electrons x Angstroem Tr[quadrupol] -14415.003173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007500 eV added-field ion interaction -11.812416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33870E-01 rms(broyden)= 0.33865E-01 rms(prec ) = 0.34836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 22.2384 4.9877 2.7255 2.7255 2.5883 1.6708 1.6708 1.6999 1.0598 0.9332 0.9332 0.8295 0.8295 0.6739 0.6739 0.5188 0.5188 0.5427 0.5427 0.5020 0.4685 0.1067 0.1067 0.3959 0.3405 0.3405 0.3028 0.3028 0.1586 0.1639 0.1686 0.1778 0.1860 0.1956 0.2213 0.2213 0.2733 0.2614 0.2356 0.2438 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.83236504 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402782.44357858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75122431 PAW double counting = 61713.34836160 -60091.93235163 entropy T*S EENTRO = -0.00000804 eigenvalues EBANDS = -2398.84787250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70789004 eV energy without entropy = -416.70788200 energy(sigma->0) = -416.70788736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) :-0.2306360E-01 (-0.2223829E-03) number of electron 674.0000009 magnetization 0.2659944 augmentation part 200.1844285 magnetization 0.3003163 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.503229 electrons x Angstroem Tr[quadrupol] -14414.693173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007408 eV added-field ion interaction -10.238404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30780E-01 rms(broyden)= 0.30779E-01 rms(prec ) = 0.35204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 22.1555 5.7049 2.7233 2.7233 2.7118 1.9068 1.6325 1.6325 0.9364 0.9364 1.0104 0.9041 0.9041 0.6918 0.6918 0.5307 0.5307 0.5506 0.5506 0.4945 0.4602 0.4323 0.4323 0.3734 0.1068 0.1068 0.3110 0.3110 0.2897 0.2813 0.2683 0.2538 0.2435 0.2356 0.2215 0.2215 0.1563 0.1956 0.1859 0.1777 0.1639 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.40646869 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402776.48329025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71646547 PAW double counting = 61716.18316926 -60094.76301857 entropy T*S EENTRO = -0.00005394 eigenvalues EBANDS = -2406.37466407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73095364 eV energy without entropy = -416.73089970 energy(sigma->0) = -416.73093566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.1439074E-01 (-0.1768918E-03) number of electron 674.0000009 magnetization 0.1845413 augmentation part 200.1799610 magnetization 0.1802730 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.492350 electrons x Angstroem Tr[quadrupol] -14414.255725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007092 eV added-field ion interaction -11.486033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23438E-01 rms(broyden)= 0.23438E-01 rms(prec ) = 0.25975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 22.2080 6.8349 2.7359 2.7359 2.8091 2.0392 1.7035 1.7035 1.1730 0.9477 0.9477 0.9645 0.9645 0.6857 0.6857 0.5167 0.5167 0.6324 0.6324 0.5339 0.5339 0.4978 0.4480 0.1072 0.1072 0.3830 0.3369 0.3082 0.3082 0.1561 0.1639 0.1689 0.1777 0.1859 0.2878 0.1955 0.2215 0.2215 0.2766 0.2602 0.2356 0.2435 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.15915702 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402771.50333819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70120351 PAW double counting = 61719.34821074 -60097.92194637 entropy T*S EENTRO = 0.00000326 eigenvalues EBANDS = -2410.11260413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74534438 eV energy without entropy = -416.74534765 energy(sigma->0) = -416.74534547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11992 total energy-change (2. order) :-0.7198708E-01 (-0.3306652E-03) number of electron 674.0000009 magnetization 0.0308170 augmentation part 200.1766786 magnetization 0.0262266 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.482517 electrons x Angstroem Tr[quadrupol] -14413.894223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006811 eV added-field ion interaction -12.696282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16831E-01 rms(broyden)= 0.16830E-01 rms(prec ) = 0.17977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 22.2891 7.9707 2.7365 2.7365 2.8310 2.2350 1.6226 1.6226 1.3653 0.9433 0.9433 0.9465 0.8923 0.8923 0.6568 0.6568 0.5242 0.5242 0.5643 0.5643 0.5355 0.4944 0.4944 0.4626 0.1081 0.1081 0.3731 0.3331 0.3067 0.3067 0.1552 0.2798 0.2798 0.1639 0.1689 0.1776 0.1859 0.1955 0.2213 0.2213 0.2585 0.2356 0.2443 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.94918817 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402767.92372383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64519891 PAW double counting = 61723.53915127 -60102.09937540 entropy T*S EENTRO = -0.00009493 eigenvalues EBANDS = -2412.51164543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81733147 eV energy without entropy = -416.81723653 energy(sigma->0) = -416.81729982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11321 total energy-change (2. order) :-0.3873737E-01 (-0.1082892E-03) number of electron 674.0000009 magnetization -0.1494183 augmentation part 200.1779210 magnetization -0.1303718 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.484131 electrons x Angstroem Tr[quadrupol] -14412.817947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006857 eV added-field ion interaction -31.516741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14299E-01 rms(broyden)= 0.14299E-01 rms(prec ) = 0.15536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 17.5859 6.0185 2.6460 2.6460 2.4883 2.3982 1.8543 1.0303 1.0303 0.9642 0.9642 0.9181 0.6825 0.6825 0.6719 0.6719 0.5816 0.5816 0.4691 0.4070 0.4070 0.0734 0.0885 0.3842 0.3596 0.3165 0.3081 0.2982 0.1537 0.1638 0.1694 0.1757 0.1958 0.2078 0.2131 0.2785 0.2615 0.2343 0.2452 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.12868405 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402765.99003866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60866832 PAW double counting = 61724.87651622 -60103.43902253 entropy T*S EENTRO = -0.00021170 eigenvalues EBANDS = -2395.62463430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85606884 eV energy without entropy = -416.85585713 energy(sigma->0) = -416.85599827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11276 total energy-change (2. order) :-0.2962625E-01 (-0.8168897E-04) number of electron 674.0000009 magnetization -0.1264391 augmentation part 200.1838469 magnetization -0.0753574 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.497082 electrons x Angstroem Tr[quadrupol] -14412.248892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007229 eV added-field ion interaction -42.741572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19760E-01 rms(broyden)= 0.19759E-01 rms(prec ) = 0.24714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 18.4642 6.4537 2.6543 2.6543 2.6155 2.4712 1.8711 1.1270 1.1270 1.0224 1.0224 0.8572 0.7373 0.7373 0.6159 0.6159 0.6184 0.5907 0.5379 0.0621 0.4433 0.3929 0.3929 0.0940 0.3904 0.3400 0.3205 0.3058 0.2955 0.1534 0.1639 0.1693 0.1763 0.2794 0.1960 0.2085 0.2110 0.2347 0.2550 0.2455 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.90348113 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402765.17141445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58006684 PAW double counting = 61722.74594873 -60101.30256267 entropy T*S EENTRO = -0.00022093 eigenvalues EBANDS = -2385.22496350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88569509 eV energy without entropy = -416.88547416 energy(sigma->0) = -416.88562144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11117 total energy-change (2. order) :-0.3895554E-01 (-0.5455308E-04) number of electron 674.0000009 magnetization -0.0621805 augmentation part 200.1849539 magnetization -0.0206870 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.500542 electrons x Angstroem Tr[quadrupol] -14411.927262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007330 eV added-field ion interaction -47.519354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19403E-01 rms(broyden)= 0.19403E-01 rms(prec ) = 0.26056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 18.6244 6.9952 2.6937 2.6937 2.7261 2.4875 1.8701 1.2674 1.2674 1.0196 1.0196 0.8277 0.7611 0.7611 0.6642 0.6642 0.6871 0.5429 0.5429 0.5047 0.3959 0.3959 0.0702 0.0882 0.4004 0.3730 0.3382 0.1534 0.1639 0.1693 0.1753 0.3135 0.2993 0.2969 0.1959 0.2108 0.2108 0.2780 0.2344 0.2525 0.2456 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.12559771 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402763.94361010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54238393 PAW double counting = 61723.27446444 -60101.83665712 entropy T*S EENTRO = -0.00023194 eigenvalues EBANDS = -2381.67056731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92465063 eV energy without entropy = -416.92441869 energy(sigma->0) = -416.92457332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11578 total energy-change (2. order) :-0.4981775E-01 (-0.5685785E-04) number of electron 674.0000009 magnetization 0.0503756 augmentation part 200.1850170 magnetization 0.0741180 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.502681 electrons x Angstroem Tr[quadrupol] -14411.855815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007392 eV added-field ion interaction -47.722357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16257E-01 rms(broyden)= 0.16257E-01 rms(prec ) = 0.22430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 18.3890 8.7508 2.5831 2.5831 2.7769 2.4859 1.8512 1.8512 1.1729 1.1729 0.9607 0.9607 0.7395 0.7395 0.7665 0.7665 0.5910 0.5794 0.5794 0.5420 0.4913 0.0828 0.0828 0.4025 0.4025 0.3850 0.3584 0.1535 0.1639 0.1694 0.1747 0.3159 0.3130 0.2987 0.2847 0.2782 0.1958 0.2104 0.2126 0.2340 0.2444 0.2514 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.92253236 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402763.24192544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49739604 PAW double counting = 61722.69543806 -60101.25164258 entropy T*S EENTRO = -0.00025170 eigenvalues EBANDS = -2382.17998490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97446838 eV energy without entropy = -416.97421669 energy(sigma->0) = -416.97438448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11627 total energy-change (2. order) :-0.2905131E-01 (-0.4405806E-04) number of electron 674.0000009 magnetization 0.0866683 augmentation part 200.1825917 magnetization 0.0820419 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.502399 electrons x Angstroem Tr[quadrupol] -14411.951353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007384 eV added-field ion interaction -44.697701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10689E-01 rms(broyden)= 0.10688E-01 rms(prec ) = 0.14091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 18.3161 10.4680 2.4919 2.4919 2.7581 2.4845 2.0674 2.0674 1.2458 1.2458 0.9711 0.9711 0.8365 0.7341 0.7341 0.6378 0.6378 0.6171 0.5958 0.5446 0.4845 0.4006 0.4006 0.0833 0.0833 0.4077 0.3704 0.3538 0.1535 0.1639 0.1694 0.1752 0.3138 0.3138 0.2974 0.1958 0.2101 0.2126 0.2774 0.2726 0.2335 0.2438 0.2507 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.94719619 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402762.87514286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47456438 PAW double counting = 61721.65043558 -60100.18852930 entropy T*S EENTRO = -0.00018991 eigenvalues EBANDS = -2385.59582354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00351969 eV energy without entropy = -417.00332978 energy(sigma->0) = -417.00345639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9825 total energy-change (2. order) :-0.5264007E-02 (-0.1101862E-04) number of electron 674.0000009 magnetization 0.0750311 augmentation part 200.1820796 magnetization 0.0589165 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.503130 electrons x Angstroem Tr[quadrupol] -14412.093058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007406 eV added-field ion interaction -41.760460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85815E-02 rms(broyden)= 0.85812E-02 rms(prec ) = 0.10565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2290 11.4048 11.4048 2.1541 2.1541 2.6190 2.3677 2.3677 1.1763 1.1763 1.0034 1.0034 0.7349 0.7349 0.7338 0.5926 0.5926 0.5928 0.5643 0.4452 0.4452 0.4724 0.0814 0.0814 0.3704 0.3704 0.1562 0.1709 0.1709 0.1638 0.2014 0.3139 0.3139 0.2155 0.2920 0.2291 0.2773 0.2670 0.2537 0.2482 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.88441602 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402762.86549961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47054248 PAW double counting = 61720.37236067 -60098.90054801 entropy T*S EENTRO = -0.00015213 eigenvalues EBANDS = -2388.55387289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00878370 eV energy without entropy = -417.00863157 energy(sigma->0) = -417.00873299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7636 total energy-change (2. order) :-0.8270355E-03 (-0.2844165E-05) number of electron 674.0000009 magnetization 0.0493661 augmentation part 200.1825351 magnetization 0.0342623 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.505154 electrons x Angstroem Tr[quadrupol] -14412.122659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007465 eV added-field ion interaction -41.928379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65361E-02 rms(broyden)= 0.65360E-02 rms(prec ) = 0.84007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 11.5317 11.5317 2.1772 2.1772 2.6229 2.3912 2.3912 1.2041 1.2041 0.9788 0.9788 0.7779 0.7779 0.7429 0.5880 0.5880 0.5740 0.5740 0.5061 0.5061 0.4749 0.0788 0.0788 0.3999 0.3697 0.1578 0.1636 0.1707 0.1707 0.3457 0.2017 0.2159 0.3133 0.3067 0.2912 0.2781 0.2284 0.2556 0.2513 0.2472 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.71643768 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402763.29645353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47016088 PAW double counting = 61719.73037007 -60098.25789758 entropy T*S EENTRO = -0.00015183 eigenvalues EBANDS = -2387.95604619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00961073 eV energy without entropy = -417.00945891 energy(sigma->0) = -417.00956012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6622 total energy-change (2. order) :-0.3990062E-03 (-0.1365057E-05) number of electron 674.0000009 magnetization 0.0392170 augmentation part 200.1830431 magnetization 0.0292846 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.506785 electrons x Angstroem Tr[quadrupol] -14412.071068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007514 eV added-field ion interaction -43.575879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47833E-02 rms(broyden)= 0.47832E-02 rms(prec ) = 0.64593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2181 11.5696 11.5696 2.2832 2.2832 2.6245 2.4496 2.4496 1.2331 1.2331 0.9003 0.9003 0.9538 0.9538 0.7434 0.5700 0.5700 0.5792 0.5792 0.5688 0.5688 0.4889 0.0784 0.0784 0.4025 0.3635 0.3691 0.1579 0.1705 0.1705 0.1634 0.2011 0.3307 0.3129 0.3030 0.2157 0.2770 0.2735 0.2284 0.2558 0.2480 0.2458 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.06888904 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402763.62862950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46978573 PAW double counting = 61719.64806234 -60098.17789214 entropy T*S EENTRO = -0.00015943 eigenvalues EBANDS = -2385.97403554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01000974 eV energy without entropy = -417.00985031 energy(sigma->0) = -417.00995660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6533 total energy-change (2. order) :-0.4435699E-03 (-0.9966723E-06) number of electron 674.0000009 magnetization 0.0076825 augmentation part 200.1834046 magnetization -0.0001112 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.508114 electrons x Angstroem Tr[quadrupol] -14412.024697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007553 eV added-field ion interaction -45.206111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29318E-02 rms(broyden)= 0.29315E-02 rms(prec ) = 0.37364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2281 11.9654 11.9654 2.2811 2.2811 2.7140 2.4341 2.4341 1.2417 1.2417 0.9760 0.9760 0.9888 0.9888 0.8267 0.6393 0.6393 0.6231 0.6231 0.5605 0.5605 0.4835 0.0709 0.0709 0.3917 0.3917 0.3644 0.3491 0.1536 0.1642 0.1708 0.1708 0.2011 0.3134 0.2195 0.2195 0.2969 0.2865 0.2787 0.2729 0.2321 0.2525 0.2479 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.43861745 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402764.09533214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47035189 PAW double counting = 61719.81735641 -60098.35079302 entropy T*S EENTRO = -0.00015167 eigenvalues EBANDS = -2383.87447199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01045331 eV energy without entropy = -417.01030164 energy(sigma->0) = -417.01040275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6972 total energy-change (2. order) :-0.9856528E-03 (-0.1577953E-05) number of electron 674.0000009 magnetization -0.0106775 augmentation part 200.1842642 magnetization -0.0120796 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.511447 electrons x Angstroem Tr[quadrupol] -14411.912206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007652 eV added-field ion interaction -48.554588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15678E-02 rms(broyden)= 0.15673E-02 rms(prec ) = 0.18274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2352 12.7313 11.4284 2.8315 2.2798 2.2798 2.4883 2.1874 1.9373 1.2405 1.2405 0.9700 0.9700 0.8345 0.8345 0.7180 0.7180 0.6483 0.6483 0.5645 0.5470 0.5470 0.0576 0.0750 0.4008 0.4008 0.3927 0.3669 0.3335 0.1539 0.1642 0.1708 0.1708 0.3136 0.3043 0.1972 0.2102 0.2102 0.2289 0.2779 0.2760 0.2524 0.2524 0.2490 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.09004124 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402764.81603720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46927293 PAW double counting = 61719.44740059 -60097.98486741 entropy T*S EENTRO = -0.00014516 eigenvalues EBANDS = -2379.80107372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01143896 eV energy without entropy = -417.01129380 energy(sigma->0) = -417.01139058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7188 total energy-change (2. order) :-0.9948031E-03 (-0.1912152E-05) number of electron 674.0000009 magnetization -0.0110817 augmentation part 200.1843174 magnetization -0.0089247 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.514227 electrons x Angstroem Tr[quadrupol] -14411.864926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007736 eV added-field ion interaction -50.352801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11125E-02 rms(broyden)= 0.11120E-02 rms(prec ) = 0.11834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1066 12.4146 5.9044 2.8044 2.3242 2.3242 1.7819 1.5438 1.5438 0.9849 0.9849 0.9189 0.9189 0.7147 0.7147 0.6059 0.6059 0.5954 0.5954 0.5217 0.5217 0.5038 0.0702 0.0702 0.3814 0.3623 0.1630 0.1694 0.1694 0.1847 0.1910 0.2037 0.3251 0.3128 0.3003 0.2769 0.2769 0.2342 0.2526 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.29174476 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402765.48074824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46949570 PAW double counting = 61719.38472415 -60097.92396140 entropy T*S EENTRO = -0.00014656 eigenvalues EBANDS = -2377.33751194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01243377 eV energy without entropy = -417.01228721 energy(sigma->0) = -417.01238491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6521 total energy-change (2. order) :-0.4992486E-03 (-0.8760791E-06) number of electron 674.0000009 magnetization -0.0119595 augmentation part 200.1839702 magnetization -0.0096561 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.515568 electrons x Angstroem Tr[quadrupol] -14411.870284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007776 eV added-field ion interaction -50.484098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96564E-03 rms(broyden)= 0.96506E-03 rms(prec ) = 0.11896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 12.4351 5.6593 3.6638 2.3785 2.3785 2.0471 1.4316 1.4316 0.9801 0.9801 0.9672 0.9672 0.8021 0.8021 0.6202 0.6202 0.6253 0.6253 0.5514 0.5514 0.4972 0.0733 0.0733 0.3907 0.3748 0.3501 0.1629 0.1697 0.1697 0.1890 0.1890 0.2004 0.3157 0.3045 0.3045 0.2759 0.2759 0.2346 0.2451 0.2451 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.16040762 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402765.71903980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46965951 PAW double counting = 61719.34676087 -60097.88518220 entropy T*S EENTRO = -0.00015219 eigenvalues EBANDS = -2376.96935659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01293301 eV energy without entropy = -417.01278083 energy(sigma->0) = -417.01288228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5474 total energy-change (2. order) :-0.3220551E-03 (-0.6272461E-06) number of electron 674.0000009 magnetization -0.0059300 augmentation part 200.1838088 magnetization -0.0034647 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.517257 electrons x Angstroem Tr[quadrupol] -14411.886154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007827 eV added-field ion interaction -50.649417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81377E-03 rms(broyden)= 0.81309E-03 rms(prec ) = 0.98721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 12.4417 5.7033 3.7870 2.3784 2.3784 2.0844 1.5149 1.5149 0.9860 0.9860 0.9346 0.9346 0.8698 0.8698 0.6327 0.6327 0.6155 0.6155 0.5667 0.5667 0.5531 0.0757 0.0757 0.4351 0.3837 0.3575 0.1633 0.1707 0.1707 0.1921 0.1921 0.1962 0.3302 0.3121 0.2906 0.2906 0.2767 0.2690 0.2368 0.2455 0.2455 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.99503698 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402766.11105224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47001770 PAW double counting = 61719.24156596 -60097.78015441 entropy T*S EENTRO = -0.00014819 eigenvalues EBANDS = -2376.41249063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01325507 eV energy without entropy = -417.01310688 energy(sigma->0) = -417.01320567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5087 total energy-change (2. order) :-0.7987164E-04 (-0.2312267E-06) number of electron 674.0000009 magnetization -0.0024780 augmentation part 200.1837094 magnetization -0.0013327 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.517224 electrons x Angstroem Tr[quadrupol] -14412.989264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007826 eV added-field ion interaction -29.041498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56444E-03 rms(broyden)= 0.56345E-03 rms(prec ) = 0.62835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1134 12.4411 5.7883 4.0606 2.3748 2.3748 2.1320 1.6150 1.6150 0.9952 0.9952 1.1723 0.9103 0.9103 0.7303 0.7303 0.6106 0.6106 0.6429 0.6429 0.5254 0.5254 0.4756 0.0723 0.0723 0.3899 0.3700 0.3512 0.1632 0.1689 0.1689 0.1797 0.1967 0.1967 0.2065 0.3047 0.3047 0.3130 0.2776 0.2776 0.2521 0.2450 0.2450 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.60295767 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402766.26887149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47043403 PAW double counting = 61719.23235394 -60097.77093190 entropy T*S EENTRO = -0.00014698 eigenvalues EBANDS = -2397.86309998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01333494 eV energy without entropy = -417.01318797 energy(sigma->0) = -417.01328595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.6251704E-04 (-0.1761615E-06) number of electron 674.0000009 magnetization -0.0051343 augmentation part 200.1835972 magnetization -0.0047038 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.518111 electrons x Angstroem Tr[quadrupol] -14413.545274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007853 eV added-field ion interaction -18.270379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44702E-03 rms(broyden)= 0.44580E-03 rms(prec ) = 0.56114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 12.5110 5.7799 4.4237 2.3688 2.3688 2.1618 1.6272 1.6272 1.3094 0.9870 0.9870 0.9762 0.9762 0.7927 0.7927 0.6125 0.6125 0.6411 0.6411 0.5292 0.5292 0.5182 0.0725 0.0725 0.3986 0.3986 0.3518 0.3518 0.1630 0.1698 0.1698 0.1714 0.1911 0.1911 0.2045 0.3094 0.3094 0.3027 0.2774 0.2774 0.2402 0.2454 0.2454 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.37404912 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402766.41991432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47072358 PAW double counting = 61719.18276151 -60097.72103909 entropy T*S EENTRO = -0.00014675 eigenvalues EBANDS = -2408.48380128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01339746 eV energy without entropy = -417.01325071 energy(sigma->0) = -417.01334854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3983 total energy-change (2. order) :-0.2447250E-04 (-0.1171113E-06) number of electron 674.0000009 magnetization -0.0025640 augmentation part 200.1836384 magnetization -0.0015690 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.519141 electrons x Angstroem Tr[quadrupol] -14413.790546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007884 eV added-field ion interaction -13.659976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68123E-03 rms(broyden)= 0.68043E-03 rms(prec ) = 0.97806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0922 10.2118 6.8061 3.3578 2.3194 2.2101 2.2101 1.8353 1.1810 1.1810 1.0410 0.9208 0.9208 0.6283 0.6283 0.6477 0.6477 0.6594 0.5176 0.5176 0.0739 0.0739 0.4035 0.3778 0.1635 0.1699 0.1746 0.1746 0.1901 0.3505 0.3505 0.3208 0.3149 0.2895 0.2895 0.2340 0.2689 0.2689 0.2595 0.2448 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.98442123 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402766.55411002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47071809 PAW double counting = 61719.09324209 -60097.63162397 entropy T*S EENTRO = -0.00014954 eigenvalues EBANDS = -2412.95988958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01342193 eV energy without entropy = -417.01327239 energy(sigma->0) = -417.01337209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3420 total energy-change (2. order) : 0.7570925E-06 (-0.5444490E-07) number of electron 674.0000009 magnetization -0.0025640 augmentation part 200.1836384 magnetization -0.0015690 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.519560 electrons x Angstroem Tr[quadrupol] -14413.873659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007897 eV added-field ion interaction -12.120823 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.52356125 Ewald energy TEWEN = 352744.63333646 -Hartree energ DENC = -402766.61792943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47094761 PAW double counting = 61719.07060599 -60097.60882857 entropy T*S EENTRO = -0.00014971 eigenvalues EBANDS = -2414.43559809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01342117 eV energy without entropy = -417.01327147 energy(sigma->0) = -417.01337127 -------------------------------------------------------------------------------------------------------- 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 -73.6554 2 -73.6462 3 -73.6486 4 -73.6496 5 -73.6588 6 -73.6545 7 -73.6545 8 -73.6584 9 -73.6572 10 -73.6451 11 -73.6542 12 -73.6404 13 -73.6534 14 -73.6404 15 -73.6624 16 -73.6529 17 -74.1663 18 -74.1806 19 -74.1706 20 -74.1674 21 -74.1606 22 -74.1754 23 -74.1703 24 -74.1892 25 -74.1743 26 -74.1646 27 -74.1666 28 -74.1648 29 -74.1712 30 -74.1702 31 -74.1681 32 -74.1840 33 -74.2190 34 -74.1661 35 -74.1952 36 -74.1772 37 -74.1570 38 -74.1606 39 -74.1655 40 -74.1626 41 -74.1805 42 -74.1677 43 -74.1715 44 -74.1728 45 -74.1592 46 -74.1712 47 -74.1844 48 -74.1572 49 -73.7876 50 -73.6162 51 -73.6757 52 -73.6393 53 -73.6874 54 -73.6430 55 -73.6702 56 -73.6589 57 -73.6449 58 -73.6617 59 -73.6524 60 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-0.000 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.69983 E6 (eV) : -19.9325 E8 (eV) : -17.7673 % 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 388379.06343387615.36502************ -488.26227 -171.43302 44.15569 Hartree398701.38945398094.29277************ -303.61654 -116.96339 79.47948 E(xc) -2990.57915 -2991.14859 -3010.06993 -0.71893 -0.22388 -0.17803 Local ************************805079.03906 770.85151 291.31048 -122.81141 n-local 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0.492E+01 -.647E+01 0.520E-04 -.786E-03 0.661E-02 ----------------------------------------------------------------------------------------------- -.528E+02 0.220E+01 -.188E+02 0.199E-12 -.114E-12 -.682E-12 0.528E+02 -.221E+01 0.203E+02 -.181E-03 0.416E-02 -.149E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00382 6.36678 0.01769 0.001835 -0.002863 -0.006960 9.61979 8.76660 0.01344 -0.002500 -0.000537 -0.001703 8.23371 6.36707 0.01411 -0.001131 -0.000840 -0.015840 6.84561 8.76777 0.01963 -0.000174 -0.000799 -0.010763 12.38956 3.96452 0.01893 0.004516 -0.004212 -0.006920 11.00575 1.56255 0.02769 0.002445 -0.003986 -0.004093 9.61970 3.96422 0.01807 0.000592 -0.003602 -0.013667 2.69157 1.56663 0.02309 0.000151 -0.000164 -0.002242 15.16091 8.76664 0.02407 0.002722 -0.001964 -0.008719 13.77291 6.36748 0.01424 0.001467 -0.002991 -0.001636 12.38895 8.76516 0.02029 0.002687 -0.003993 0.002933 5.45937 6.36689 0.01098 0.000292 -0.000548 -0.007541 8.23221 1.56152 0.02397 0.001766 -0.003317 -0.004476 6.84761 3.96325 0.01516 -0.001800 -0.001101 -0.014359 5.46105 1.56355 0.02756 -0.000553 -0.002628 0.002340 4.07457 3.96369 0.01794 0.000219 0.000343 -0.001898 12.39020 7.16217 2.31727 0.002901 -0.000218 -0.010401 11.00799 4.75968 2.31203 0.003401 0.002363 -0.025071 9.62148 7.16578 2.31027 0.002691 0.001552 -0.022780 13.77751 4.76188 2.30991 0.006585 0.000295 -0.005831 11.00632 9.56210 2.32188 0.003311 0.005590 -0.011123 4.08432 2.36656 2.32869 0.007779 0.008750 0.006072 8.23789 9.56969 2.31110 0.000045 0.007365 -0.015243 12.39922 2.36211 2.32281 0.006932 0.006125 -0.009457 8.23521 4.76096 2.30385 -0.001737 -0.000729 -0.022345 6.84649 7.16391 2.30379 0.004462 -0.002207 -0.023616 5.46232 4.76072 2.30501 0.005693 0.000307 -0.011903 15.16109 7.16114 2.31028 0.000126 -0.000024 -0.015369 9.62120 2.35826 2.31678 -0.003993 0.007747 -0.015432 13.77512 9.56246 2.32348 0.001376 0.000946 -0.010256 6.84803 2.36203 2.32110 0.001155 0.009831 -0.009739 16.54973 9.56144 2.32617 0.001254 0.006888 -0.019675 5.46926 3.16166 4.58600 0.035384 0.023294 0.045392 4.07293 5.55778 4.55356 0.001175 0.004237 -0.003914 2.69539 3.15869 4.58455 0.014358 0.007273 -0.000221 12.38872 5.55442 4.56903 0.007060 0.004218 -0.016692 6.84711 0.75915 4.58615 0.003018 0.004860 -0.009470 11.00543 7.96185 4.57872 0.005055 0.009907 -0.021154 4.07753 0.76358 4.58368 0.004846 0.008023 -0.014647 13.77774 7.96564 4.57351 0.005135 0.005267 -0.012417 9.62794 5.55853 4.55578 0.002357 0.006667 -0.031394 8.24123 3.15489 4.56221 -0.011968 0.003990 -0.018894 6.85376 5.56213 4.54313 0.004039 0.007122 -0.028300 11.01477 3.14753 4.56919 0.006856 0.005821 -0.034619 8.23338 7.98066 4.55175 0.000206 0.007405 -0.033732 1.30695 0.76240 4.58434 0.004135 0.010442 -0.017239 5.46254 7.96516 4.56981 0.004564 0.015814 -0.040081 9.62198 0.75832 4.58501 -0.000627 0.012957 -0.018436 6.84803 3.95567 6.83735 -0.010019 0.010630 0.023395 5.45780 1.54785 6.88909 0.000168 -0.004026 0.001591 4.05697 3.96303 6.86537 0.000711 0.024410 0.031639 8.23614 1.55270 6.87958 0.009567 -0.002137 -0.010531 5.46471 6.37501 6.81556 -0.009010 0.043851 -0.034555 15.15980 8.76100 6.88595 0.005107 0.012274 -0.009410 13.76248 6.36821 6.84507 0.007431 0.008819 0.009187 12.38971 8.76068 6.88534 0.005770 0.011564 -0.005652 2.68613 1.55350 6.88865 0.011864 0.012438 -0.006132 12.38653 3.95682 6.87703 0.012087 0.011418 -0.010785 11.00519 1.55402 6.88844 0.009561 0.008544 -0.018660 9.64376 3.95483 6.83769 0.052675 0.006371 -0.056315 9.62178 8.76587 6.87816 0.006263 0.010382 -0.012608 8.25799 6.39225 6.80532 0.046644 0.070319 -0.050113 6.85134 8.76536 6.87759 0.002647 0.012785 -0.014955 11.00844 6.36188 6.87509 0.006694 0.006523 -0.017402 8.22725 3.91162 9.28012 -0.009382 0.033127 -0.018720 8.12030 5.37417 8.78415 -0.414162 -0.215113 0.152132 5.57045 4.83605 9.49437 0.072611 0.053537 -0.020559 4.67669 6.09302 9.45803 -0.110947 -0.024118 -0.022649 7.56528 4.63002 9.17790 -0.038682 0.172008 -0.963255 4.64260 5.12166 9.35202 -0.011709 -0.078489 0.180374 8.74197 3.68229 11.12656 -0.002490 -0.023657 0.553959 6.56642 4.93641 11.55918 0.370559 -0.095655 0.330119 7.52335 3.89678 11.89643 -0.154065 -0.224484 0.563436 ----------------------------------------------------------------------------------- total drift: 0.000008 0.000152 -0.003602 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7132517431 eV energy without entropy= -454.7131020377 energy(sigma->0) = -454.71320184 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 2 0.375 0.213 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.273 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.274 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.195 7.834 33 0.367 0.276 7.189 7.832 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.199 7.835 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 7.840 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.840 45 0.366 0.274 7.202 7.842 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 0.361 0.222 7.204 7.787 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.208 7.783 52 0.375 0.214 7.207 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.214 7.204 7.794 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.793 60 0.378 0.218 7.215 7.811 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.221 7.831 63 0.375 0.215 7.203 7.794 64 0.376 0.216 7.203 7.795 65 1.165 0.655 0.362 2.181 66 1.142 0.642 0.335 2.119 67 1.165 0.651 0.351 2.166 68 1.177 0.629 0.350 2.156 69 0.149 0.638 0.000 0.787 70 0.148 0.638 0.000 0.786 71 0.155 0.623 0.000 0.778 72 0.156 0.621 0.000 0.777 73 0.522 0.696 0.110 1.327 -------------------------------------------------- tot 29.47 21.43 462.37 513.27 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): 5627.812 User time (sec): 4985.928 System time (sec): 641.883 Elapsed time (sec): 5634.317 Maximum memory used (kb): 220860. Average memory used (kb): N/A Minor page faults: 209622 Major page faults: 0 Voluntary context switches: 3556