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 2024.09.30 02:14:40 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 18 2.80 17 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 12 2.77 7 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 2.80 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 17 2.80 21 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 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 8 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 5 2.77 15 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 11 2.80 1 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 29 2.77 25 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.079- 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 2 2.80 3 2.80 20 0.995 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 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 2.77 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 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77 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 2.77 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 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 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 31 2.77 18 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 48 2.77 31 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 27 2.77 33 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 2.77 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 37 2.77 42 2.77 43 2.77 31 2.77 34 2.77 39 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 2.76 39 2.77 34 2.77 24 2.77 44 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 0.579 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 30 2.77 38 2.77 42 2.77 21 2.77 48 2.77 31 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 40 2.77 45 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 21 2.77 46 2.77 38 2.77 33 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 17 2.77 37 2.77 28 2.77 47 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 19 2.76 36 2.76 62 2.76 25 2.76 38 2.77 43 2.77 42 2.78 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 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78 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 0.829 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 18 2.77 42 2.77 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 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 24 2.77 35 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 28 2.77 45 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 42 2.77 47 2.77 32 2.77 40 2.77 30 2.77 46 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 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 34 2.78 68 2.78 43 2.78 49 2.79 55 2.79 51 2.79 62 2.79 54 0.911 0.912 0.237- 53 2.76 52 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 2.77 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 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.22 61 2.74 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.79 60 2.81 49 2.82 63 0.162 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 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 2.77 38 2.80 36 2.81 41 2.82 65 0.537 0.410 0.319- 69 0.99 66 1.53 66 0.453 0.560 0.302- 69 1.00 65 1.53 62 2.22 49 2.72 67 0.250 0.505 0.327- 70 0.98 68 1.54 68 0.104 0.635 0.326- 70 0.98 67 1.54 53 2.78 69 0.439 0.483 0.314- 65 0.99 66 1.00 70 0.152 0.534 0.322- 68 0.98 67 0.98 71 0.597 0.381 0.384- 72 0.338 0.511 0.398- 73 0.477 0.406 0.411- 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) 0.660966580 0.663074570 0.000595140 0.411138310 0.913029630 0.000466020 0.411067870 0.663115630 0.000449690 0.160863330 0.913143990 0.000663890 0.911065880 0.412874580 0.000630670 0.911313450 0.162710270 0.000944170 0.661225800 0.412844810 0.000592270 0.161166280 0.163159330 0.000784570 0.910956140 0.913028070 0.000827020 0.910690170 0.663157670 0.000487870 0.661006630 0.912868320 0.000711950 0.160863170 0.663096550 0.000370190 0.661200440 0.162623560 0.000818290 0.411222930 0.412768020 0.000499490 0.411144710 0.162821350 0.000943670 0.161090620 0.412824930 0.000593170 0.744590100 0.745923100 0.079750830 0.745008120 0.495716500 0.079539720 0.494649970 0.746313310 0.079487390 0.994728560 0.495942770 0.079500780 0.494763100 0.995915440 0.079912460 0.245120410 0.246503520 0.080135740 0.244652240 0.996690510 0.079536450 0.995330560 0.246030530 0.079940970 0.494813380 0.495866450 0.079272270 0.244493330 0.746090310 0.079289700 0.244757840 0.495843740 0.079330390 0.994568220 0.745814980 0.079519060 0.744939920 0.245643910 0.079732850 0.744510450 0.995920500 0.079966780 0.494644170 0.246038710 0.079874230 0.994818880 0.995804510 0.080058550 0.328734850 0.329337480 0.157887140 0.077945720 0.578836530 0.156743030 0.078640940 0.328991550 0.157790120 0.828169960 0.578501330 0.157232160 0.578062380 0.079090170 0.157841450 0.578021010 0.829268550 0.157561590 0.327998870 0.079534260 0.157741310 0.827897360 0.829604530 0.157413700 0.578891190 0.578933500 0.156768470 0.578888290 0.328626650 0.157031640 0.328546840 0.579224650 0.156373730 0.829495860 0.327877360 0.157231560 0.327053550 0.831116950 0.156643950 0.078150040 0.079395680 0.157761990 0.077939950 0.829518000 0.157275490 0.828320320 0.079017200 0.157794730 0.411630240 0.412013050 0.235429130 0.411690780 0.161212090 0.237097920 0.159638330 0.412754240 0.236301180 0.662021890 0.161735990 0.236800180 0.160838170 0.663997810 0.234585120 0.911130960 0.912456280 0.236995550 0.909703540 0.663228270 0.235613010 0.661267940 0.912465820 0.236966380 0.161399440 0.161798310 0.237061340 0.911151410 0.412127250 0.236657030 0.911679780 0.161877680 0.237047460 0.663953600 0.411873310 0.235302610 0.411363130 0.912906070 0.236698140 0.411931430 0.665965710 0.234150610 0.161518160 0.912860690 0.236690650 0.661594920 0.662562940 0.236574630 0.537014930 0.409771930 0.319419650 0.452514230 0.559941700 0.302009910 0.250461130 0.504834700 0.326999540 0.104184700 0.635162660 0.325840400 0.439289080 0.483274600 0.314359140 0.151877170 0.533878920 0.321935500 0.596871670 0.380895290 0.384025310 0.338156720 0.510981920 0.397650710 0.477152100 0.405667770 0.411252040 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) 0.66096658 0.66307457 0.00059514 0.41113831 0.91302963 0.00046602 0.41106787 0.66311563 0.00044969 0.16086333 0.91314399 0.00066389 0.91106588 0.41287458 0.00063067 0.91131345 0.16271027 0.00094417 0.66122580 0.41284481 0.00059227 0.16116628 0.16315933 0.00078457 0.91095614 0.91302807 0.00082702 0.91069017 0.66315767 0.00048787 0.66100663 0.91286832 0.00071195 0.16086317 0.66309655 0.00037019 0.66120044 0.16262356 0.00081829 0.41122293 0.41276802 0.00049949 0.41114471 0.16282135 0.00094367 0.16109062 0.41282493 0.00059317 0.74459010 0.74592310 0.07975083 0.74500812 0.49571650 0.07953972 0.49464997 0.74631331 0.07948739 0.99472856 0.49594277 0.07950078 0.49476310 0.99591544 0.07991246 0.24512041 0.24650352 0.08013574 0.24465224 0.99669051 0.07953645 0.99533056 0.24603053 0.07994097 0.49481338 0.49586645 0.07927227 0.24449333 0.74609031 0.07928970 0.24475784 0.49584374 0.07933039 0.99456822 0.74581498 0.07951906 0.74493992 0.24564391 0.07973285 0.74451045 0.99592050 0.07996678 0.49464417 0.24603871 0.07987423 0.99481888 0.99580451 0.08005855 0.32873485 0.32933748 0.15788714 0.07794572 0.57883653 0.15674303 0.07864094 0.32899155 0.15779012 0.82816996 0.57850133 0.15723216 0.57806238 0.07909017 0.15784145 0.57802101 0.82926855 0.15756159 0.32799887 0.07953426 0.15774131 0.82789736 0.82960453 0.15741370 0.57889119 0.57893350 0.15676847 0.57888829 0.32862665 0.15703164 0.32854684 0.57922465 0.15637373 0.82949586 0.32787736 0.15723156 0.32705355 0.83111695 0.15664395 0.07815004 0.07939568 0.15776199 0.07793995 0.82951800 0.15727549 0.82832032 0.07901720 0.15779473 0.41163024 0.41201305 0.23542913 0.41169078 0.16121209 0.23709792 0.15963833 0.41275424 0.23630118 0.66202189 0.16173599 0.23680018 0.16083817 0.66399781 0.23458512 0.91113096 0.91245628 0.23699555 0.90970354 0.66322827 0.23561301 0.66126794 0.91246582 0.23696638 0.16139944 0.16179831 0.23706134 0.91115141 0.41212725 0.23665703 0.91167978 0.16187768 0.23704746 0.66395360 0.41187331 0.23530261 0.41136313 0.91290607 0.23669814 0.41193143 0.66596571 0.23415061 0.16151816 0.91286069 0.23669065 0.66159492 0.66256294 0.23657463 0.53701493 0.40977193 0.31941965 0.45251423 0.55994170 0.30200991 0.25046113 0.50483470 0.32699954 0.10418470 0.63516266 0.32584040 0.43928908 0.48327460 0.31435914 0.15187717 0.53387892 0.32193550 0.59687167 0.38089529 0.38402531 0.33815672 0.51098192 0.39765071 0.47715210 0.40566777 0.41125204 position of ions in cartesian coordinates (Angst): 11.00379011 6.36653469 0.01729025 9.61958247 8.76648732 0.01353900 8.23341592 6.36692893 0.01306458 6.84544295 8.76758535 0.01928761 12.38964487 3.96423035 0.01832248 11.00561648 1.56226860 0.02743042 9.61952806 3.96394451 0.01720687 2.69129977 1.56658026 0.02279365 15.16100372 8.76647234 0.02402693 13.77291103 6.36733257 0.01417380 12.38895313 8.76493849 0.02068386 5.45931587 6.36674573 0.01075491 8.23215808 1.56143605 0.02377330 6.84734577 3.96320721 0.01451139 5.46091185 1.56333514 0.02741589 4.07446954 3.96375363 0.01723302 12.39018227 7.16200787 2.31695394 11.00780921 4.75964007 2.31082069 9.62128436 7.16575449 2.30930037 13.77768887 4.76181261 2.30968939 11.00619538 9.56231845 2.32164968 4.08410504 2.36681254 2.32813651 8.23753805 9.56976031 2.31072569 12.39898734 2.36227111 2.32247797 8.23475659 4.76107982 2.30305062 6.84658672 7.16361334 2.30355700 5.46229014 4.76086177 2.30473915 15.16106513 7.16096975 2.31022046 9.62078835 2.35855897 2.31643158 13.77514712 9.56236703 2.32322781 6.84797316 2.36234965 2.32053901 16.54964846 9.56125335 2.32589395 5.47031577 3.16214584 4.58700218 4.07292731 5.55772007 4.55376303 2.69563216 3.15882438 4.58418352 12.38872965 5.55450164 4.56797344 6.84735168 0.75938715 4.58567478 11.00546884 7.96225225 4.57754417 4.07738454 0.76365110 4.58276547 13.77768523 7.96547818 4.57324761 9.62739678 5.55865113 4.55450212 8.23980129 3.15532077 4.56214785 6.85346818 5.56144662 4.54303397 11.01410850 3.14812644 4.56795600 8.23326443 7.97999973 4.55088452 1.30656754 0.76232052 4.58336627 5.46250336 7.96464735 4.56923228 9.62153172 0.75868653 4.58431745 6.84767643 3.95595834 6.83978400 5.45804522 1.54788377 6.88826637 4.05797628 3.96307490 6.86511915 8.23634521 1.55291401 6.87961631 5.46403478 6.37539921 6.81526347 15.15977224 8.76098228 6.88529228 13.76236373 6.36801044 6.84512615 12.38961901 8.76107388 6.88444482 2.68634005 1.55351238 6.88720363 12.38645034 3.95705483 6.87545745 11.00506252 1.55427445 6.88680039 9.64438544 3.95461662 6.83610829 9.62139008 8.76530095 6.87665180 8.25878940 6.39429407 6.80263991 6.85113253 8.76486523 6.87643420 11.00792026 6.36162225 6.87306353 8.22538031 3.93444014 9.27991116 8.12098808 5.37630067 8.77411622 5.57536287 4.84718880 9.50012524 4.67607728 6.09853746 9.46644943 7.54936199 4.64017871 9.13289114 4.64337761 5.12605794 9.35300267 8.72892977 3.65718003 11.15686139 6.58171184 4.90621156 11.55271212 7.53893595 3.89503390 11.94786355 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4224150E+04 (-0.2538359E+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] -14410.967155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634461 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -403215.62280626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66443848 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00111246 eigenvalues EBANDS = 2467.28206551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.14967696 eV energy without entropy = 4224.14856450 energy(sigma->0) = 4224.14930614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4328860E+04 (-0.3924978E+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] -14410.967155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634461 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -403215.62280626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66443848 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00177979 eigenvalues EBANDS = -1861.57901412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.71073534 eV energy without entropy = -104.71251512 energy(sigma->0) = -104.71132860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3224808E+03 (-0.3012941E+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] -14410.967155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634461 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -403215.62280626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66443848 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01061272 eigenvalues EBANDS = -2184.06868175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.19157004 eV energy without entropy = -427.20218275 energy(sigma->0) = -427.19510761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.8452294E+01 (-0.8353428E+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] -14410.967155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634461 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -403215.62280626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66443848 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01184771 eigenvalues EBANDS = -2192.52221053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.64386382 eV energy without entropy = -435.65571153 energy(sigma->0) = -435.64781306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.3036515E+00 (-0.3028454E+00) number of electron 674.0000009 magnetization 69.8745774 augmentation part 188.3438667 magnetization 53.6038821 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.967155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99690E+01 rms(broyden)= 0.99686E+01 rms(prec ) = 0.10045E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634461 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -403215.62280626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66443848 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01187460 eigenvalues EBANDS = -2192.82588891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.94751532 eV energy without entropy = -435.95938992 energy(sigma->0) = -435.95147352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4672921E+02 (-0.1114369E+02) number of electron 674.0000009 magnetization 67.1926486 augmentation part 199.3616521 magnetization 50.4167245 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.814164 electrons x Angstroem Tr[quadrupol] -14397.932810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019392 eV added-field ion interaction 9.284688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73244E+01 rms(broyden)= 0.73237E+01 rms(prec ) = 0.78623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 0.8981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.91757791 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402380.10032216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06809357 PAW double counting = 52089.71723243 -50381.67834748 entropy T*S EENTRO = 0.01144550 eigenvalues EBANDS = -2905.47058290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.21830467 eV energy without entropy = -389.22975017 energy(sigma->0) = -389.22211983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11306 total energy-change (2. order) :-0.4200594E+03 (-0.4495594E+02) number of electron 674.0000008 magnetization 65.6795394 augmentation part 181.1713032 magnetization 46.8772066 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.529220 electrons x Angstroem Tr[quadrupol] -14404.398658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.247155 eV added-field ion interaction -347.188137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14982E+02 rms(broyden)= 0.14981E+02 rms(prec ) = 0.20288E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6004 1.0546 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1005.21698908 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -403187.60922942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41699909 PAW double counting = 55969.00899087 -54293.34394224 entropy T*S EENTRO = 0.00887642 eigenvalues EBANDS = -2120.29295620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -809.27767393 eV energy without entropy = -809.28655035 energy(sigma->0) = -809.28063274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10024 total energy-change (2. order) : 0.3111371E+03 (-0.1167949E+02) number of electron 674.0000009 magnetization 62.8261211 augmentation part 195.8370990 magnetization 50.7265772 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.421921 electrons x Angstroem Tr[quadrupol] -14412.365427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.171600 eV added-field ion interaction 107.106276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91574E+01 rms(broyden)= 0.91571E+01 rms(prec ) = 0.10299E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6239 1.3900 0.3230 0.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.58695692 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402906.98555951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28516685 PAW double counting = 57906.29688394 -56255.08951091 entropy T*S EENTRO = -0.01099032 eigenvalues EBANDS = -2520.54009554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.14055011 eV energy without entropy = -498.12955979 energy(sigma->0) = -498.13688667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.7946731E+02 (-0.6637546E+01) number of electron 674.0000009 magnetization 60.2744127 augmentation part 200.6045900 magnetization 49.4141995 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.241580 electrons x Angstroem Tr[quadrupol] -14389.395083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001707 eV added-field ion interaction -8.521213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57455E+01 rms(broyden)= 0.57453E+01 rms(prec ) = 0.76357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 1.6860 0.6606 0.3741 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.12936127 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402274.63198446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.84565887 PAW double counting = 60725.60654797 -59104.71409779 entropy T*S EENTRO = -0.01979901 eigenvalues EBANDS = -2932.20552486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.67323955 eV energy without entropy = -418.65344054 energy(sigma->0) = -418.66663988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10331 total energy-change (2. order) : 0.1791647E+02 (-0.4222591E+01) number of electron 674.0000009 magnetization 58.4930182 augmentation part 199.2543309 magnetization 43.5461416 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.838848 electrons x Angstroem Tr[quadrupol] -14420.694670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.235767 eV added-field ion interaction -100.134258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47264E+01 rms(broyden)= 0.47261E+01 rms(prec ) = 0.68776E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6823 1.8170 0.5694 0.5694 0.3319 0.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1253.28225737 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -403043.40994608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.86810125 PAW double counting = 61235.69141236 -59607.41162888 entropy T*S EENTRO = 0.00636162 eigenvalues EBANDS = -2063.09992464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.75676855 eV energy without entropy = -400.76313017 energy(sigma->0) = -400.75888909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10325 total energy-change (2. order) : 0.1646452E+02 (-0.2432747E+01) number of electron 674.0000009 magnetization 56.9458978 augmentation part 199.4103988 magnetization 39.8927352 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -1.246980 electrons x Angstroem Tr[quadrupol] -14433.811965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.045490 eV added-field ion interaction -58.866556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42617E+01 rms(broyden)= 0.42614E+01 rms(prec ) = 0.52538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6653 2.0919 0.6748 0.4361 0.4361 0.1251 0.2280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.74023513 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -403275.42472691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.07581137 PAW double counting = 61777.26018265 -60150.75246139 entropy T*S EENTRO = -0.02683644 eigenvalues EBANDS = -1857.48104719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.29224431 eV energy without entropy = -384.26540787 energy(sigma->0) = -384.28329883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10000 total energy-change (2. order) : 0.1125026E+02 (-0.7907114E+00) number of electron 674.0000010 magnetization 55.7867158 augmentation part 200.5698141 magnetization 39.2143664 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.442874 electrons x Angstroem Tr[quadrupol] -14425.945422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005738 eV added-field ion interaction -20.906884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28290E+01 rms(broyden)= 0.28284E+01 rms(prec ) = 0.35883E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 2.0873 0.5474 0.5474 0.4444 0.4444 0.1246 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.73965977 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -403070.14414197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.32760413 PAW double counting = 62409.99910609 -60791.77397391 entropy T*S EENTRO = 0.00428944 eigenvalues EBANDS = -2079.51112387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.04198185 eV energy without entropy = -373.04627129 energy(sigma->0) = -373.04341166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) :-0.5190765E+00 (-0.3569066E+00) number of electron 674.0000010 magnetization 55.0825687 augmentation part 200.9128754 magnetization 39.2156959 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.007225 electrons x Angstroem Tr[quadrupol] -14419.269719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.211728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21721E+01 rms(broyden)= 0.21720E+01 rms(prec ) = 0.27284E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6036 2.0880 0.5098 0.5098 0.1247 0.4826 0.4826 0.3976 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86400786 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402919.64028428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.00893002 PAW double counting = 62347.91971949 -60730.19665748 entropy T*S EENTRO = -0.00288628 eigenvalues EBANDS = -2248.83048611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.56105833 eV energy without entropy = -373.55817205 energy(sigma->0) = -373.56009623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) : 0.7726059E+00 (-0.1367940E+00) number of electron 674.0000009 magnetization 53.5048862 augmentation part 200.9775998 magnetization 37.8175299 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.117120 electrons x Angstroem Tr[quadrupol] -14416.035226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction 4.480614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14552E+01 rms(broyden)= 0.14552E+01 rms(prec ) = 0.16867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6290 2.0911 0.7621 0.7621 0.5016 0.5016 0.4665 0.1247 0.2517 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13249463 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402848.71396119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.72364270 PAW double counting = 62328.13831824 -60710.43747660 entropy T*S EENTRO = -0.01544653 eigenvalues EBANDS = -2321.93262219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.78845247 eV energy without entropy = -372.77300594 energy(sigma->0) = -372.78330363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.4305272E+01 (-0.1414191E+00) number of electron 674.0000009 magnetization 51.6156221 augmentation part 201.1462238 magnetization 36.0449649 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.342907 electrons x Angstroem Tr[quadrupol] -14409.712756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003440 eV added-field ion interaction 10.049090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12045E+01 rms(broyden)= 0.12045E+01 rms(prec ) = 0.12786E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6387 2.0673 0.9808 0.9808 0.5372 0.5372 0.1247 0.3490 0.3490 0.2503 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.69793184 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402726.11175931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.03156952 PAW double counting = 62321.44975218 -60703.85033483 entropy T*S EENTRO = -0.00691843 eigenvalues EBANDS = -2450.62056402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.09372458 eV energy without entropy = -377.08680615 energy(sigma->0) = -377.09141844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) :-0.4985304E+01 (-0.1203715E+00) number of electron 674.0000009 magnetization 48.5871533 augmentation part 201.1445421 magnetization 33.2429197 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.538172 electrons x Angstroem Tr[quadrupol] -14406.839806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008473 eV added-field ion interaction 28.617059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12328E+01 rms(broyden)= 0.12328E+01 rms(prec ) = 0.14442E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6645 1.9390 1.2121 1.2121 0.6192 0.6192 0.4038 0.4038 0.1247 0.3245 0.2592 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.26086757 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402666.53476800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.03389788 PAW double counting = 62287.88487149 -60669.20839568 entropy T*S EENTRO = -0.00782524 eigenvalues EBANDS = -2531.82427514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.07902865 eV energy without entropy = -382.07120341 energy(sigma->0) = -382.07642024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11410 total energy-change (2. order) :-0.6233072E+01 (-0.2386107E+00) number of electron 674.0000009 magnetization 46.3627343 augmentation part 200.7169515 magnetization 31.8689806 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.681995 electrons x Angstroem Tr[quadrupol] -14406.743509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013607 eV added-field ion interaction 46.438772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10305E+01 rms(broyden)= 0.10304E+01 rms(prec ) = 0.11353E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6753 1.8495 1.8495 0.8527 0.6475 0.6475 0.6793 0.3827 0.3827 0.1247 0.2594 0.2381 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.07744694 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402675.29553017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.44200242 PAW double counting = 62219.53126067 -60598.13814786 entropy T*S EENTRO = -0.00190828 eigenvalues EBANDS = -2546.24382267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.31210048 eV energy without entropy = -388.31019220 energy(sigma->0) = -388.31146439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10600 total energy-change (2. order) :-0.3023792E+01 (-0.9197232E-01) number of electron 674.0000009 magnetization 44.6554956 augmentation part 200.5537998 magnetization 30.5581212 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.781781 electrons x Angstroem Tr[quadrupol] -14406.620861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017880 eV added-field ion interaction 53.233459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69402E+00 rms(broyden)= 0.69400E+00 rms(prec ) = 0.72991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6789 1.9817 1.9817 0.7869 0.7869 0.6521 0.6521 0.4209 0.4209 0.1247 0.3309 0.2490 0.2490 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.86786083 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402680.84939798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.35579681 PAW double counting = 62199.38851368 -60577.04647976 entropy T*S EENTRO = -0.00853825 eigenvalues EBANDS = -2549.36024626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.33589247 eV energy without entropy = -391.32735422 energy(sigma->0) = -391.33304639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.2703017E+01 (-0.3459666E-01) number of electron 674.0000009 magnetization 42.2111583 augmentation part 200.5495954 magnetization 28.6084746 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.793625 electrons x Angstroem Tr[quadrupol] -14406.089337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018426 eV added-field ion interaction 54.040004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67079E+00 rms(broyden)= 0.67079E+00 rms(prec ) = 0.73558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6908 2.1083 2.1083 0.7110 0.7110 0.6834 0.6834 0.6551 0.4438 0.4438 0.1247 0.3203 0.2575 0.2308 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.67385963 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402672.89043824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.21161975 PAW double counting = 62208.40869027 -60586.28377662 entropy T*S EENTRO = -0.01252728 eigenvalues EBANDS = -2558.46293590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.03890993 eV energy without entropy = -394.02638265 energy(sigma->0) = -394.03473417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11262 total energy-change (2. order) :-0.2994573E+01 (-0.6296249E-01) number of electron 674.0000009 magnetization 38.5829774 augmentation part 200.5261214 magnetization 25.8509702 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.767390 electrons x Angstroem Tr[quadrupol] -14405.985352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017228 eV added-field ion interaction 52.253553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68917E+00 rms(broyden)= 0.68917E+00 rms(prec ) = 0.77793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 2.2916 2.2916 1.0146 1.0146 0.7218 0.6264 0.6264 0.4119 0.4119 0.3751 0.1247 0.1892 0.2645 0.2469 0.2253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.88860648 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402675.38975970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.00512749 PAW double counting = 62196.67198701 -60574.58117491 entropy T*S EENTRO = -0.01395482 eigenvalues EBANDS = -2554.93091337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.03348336 eV energy without entropy = -397.01952854 energy(sigma->0) = -397.02883175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12143 total energy-change (2. order) :-0.3465276E+01 (-0.1148514E+00) number of electron 674.0000009 magnetization 33.8593585 augmentation part 200.4613654 magnetization 22.3805714 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.701466 electrons x Angstroem Tr[quadrupol] -14406.500529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014395 eV added-field ion interaction 43.578799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60809E+00 rms(broyden)= 0.60807E+00 rms(prec ) = 0.67518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7661 2.6463 2.5408 1.2140 1.2140 0.6309 0.6309 0.6220 0.6220 0.4035 0.4035 0.1247 0.3180 0.2540 0.2396 0.1894 0.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.21668576 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402696.87497637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.48064369 PAW double counting = 62145.48664606 -60522.97336094 entropy T*S EENTRO = -0.01841668 eigenvalues EBANDS = -2526.13257941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.49875941 eV energy without entropy = -400.48034273 energy(sigma->0) = -400.49262052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12624 total energy-change (2. order) :-0.3882571E+01 (-0.1609408E+00) number of electron 674.0000009 magnetization 28.4020854 augmentation part 200.2769140 magnetization 18.4756466 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.531177 electrons x Angstroem Tr[quadrupol] -14407.826633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008254 eV added-field ion interaction 23.490587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47871E+00 rms(broyden)= 0.47869E+00 rms(prec ) = 0.51781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8615 4.3982 2.2834 1.3559 1.3559 0.6396 0.6396 0.7102 0.7102 0.4167 0.4167 0.4126 0.1247 0.3041 0.2560 0.2355 0.1896 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.13461469 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402741.48672528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.57812285 PAW double counting = 62054.96957512 -60431.62511805 entropy T*S EENTRO = -0.01374503 eigenvalues EBANDS = -2463.25465350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.38133073 eV energy without entropy = -404.36758570 energy(sigma->0) = -404.37674905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12924 total energy-change (2. order) :-0.4178541E+01 (-0.1819696E+00) number of electron 674.0000009 magnetization 25.7560271 augmentation part 200.0574195 magnetization 18.0262845 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.211853 electrons x Angstroem Tr[quadrupol] -14410.423673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001313 eV added-field ion interaction 8.736844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61531E+00 rms(broyden)= 0.61529E+00 rms(prec ) = 0.71775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8662 4.9065 2.3465 1.4069 1.4069 0.6465 0.6465 0.6913 0.6913 0.4877 0.4132 0.4132 0.1247 0.3058 0.2597 0.2312 0.2275 0.1893 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.38781276 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402799.31068966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36431343 PAW double counting = 61953.25449525 -60329.41508438 entropy T*S EENTRO = -0.02433350 eigenvalues EBANDS = -2392.13298398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.55987162 eV energy without entropy = -408.53553812 energy(sigma->0) = -408.55176045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11600 total energy-change (2. order) :-0.1172906E+01 (-0.4497352E-01) number of electron 674.0000009 magnetization 25.0855138 augmentation part 199.9640760 magnetization 18.6006434 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.006501 electrons x Angstroem Tr[quadrupol] -14412.287356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.248710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62341E+00 rms(broyden)= 0.62340E+00 rms(prec ) = 0.74415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8225 4.8810 2.3307 1.3986 1.3986 0.6450 0.6450 0.6989 0.6989 0.4841 0.4134 0.4134 0.1247 0.3067 0.2593 0.2330 0.2330 0.1893 0.1972 0.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90098991 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402835.17091420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.49436400 PAW double counting = 61889.61661986 -60265.55134447 entropy T*S EENTRO = -0.02331043 eigenvalues EBANDS = -2348.31578046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73277733 eV energy without entropy = -409.70946690 energy(sigma->0) = -409.72500719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) :-0.7671043E-01 (-0.4992079E-02) number of electron 674.0000009 magnetization 24.9092343 augmentation part 199.9465866 magnetization 18.7276736 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.005785 electrons x Angstroem Tr[quadrupol] -14412.872772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.462931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57914E+00 rms(broyden)= 0.57913E+00 rms(prec ) = 0.67769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7972 4.8807 2.3260 1.3947 1.3947 0.6450 0.6450 0.7007 0.7007 0.4963 0.4126 0.4126 0.2736 0.1247 0.3072 0.2605 0.2362 0.2362 0.1893 0.1974 0.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18934914 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402846.12460405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43738464 PAW double counting = 61870.97380918 -60246.85002974 entropy T*S EENTRO = -0.02404096 eigenvalues EBANDS = -2336.72795445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80948777 eV energy without entropy = -409.78544681 energy(sigma->0) = -409.80147412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.1742225E+00 (-0.1369597E-02) number of electron 674.0000009 magnetization 24.7667378 augmentation part 199.9423181 magnetization 18.6774597 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.007932 electrons x Angstroem Tr[quadrupol] -14413.048298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.800434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56652E+00 rms(broyden)= 0.56652E+00 rms(prec ) = 0.65600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7757 4.8802 2.3240 1.3949 1.3949 0.6437 0.6437 0.7067 0.7067 0.4855 0.4132 0.4132 0.2889 0.2889 0.1247 0.3079 0.2614 0.2391 0.2391 0.1893 0.1974 0.1456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45271398 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402848.57136699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.26131295 PAW double counting = 61866.89144648 -60242.76666640 entropy T*S EENTRO = -0.02438362 eigenvalues EBANDS = -2335.54336513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98371026 eV energy without entropy = -409.95932664 energy(sigma->0) = -409.97558239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.1303022E+00 (-0.3342955E-03) number of electron 674.0000009 magnetization 27.7146711 augmentation part 199.9406746 magnetization 21.7121566 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.013522 electrons x Angstroem Tr[quadrupol] -14413.019053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 1.485520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57408E+00 rms(broyden)= 0.57408E+00 rms(prec ) = 0.66651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 5.1120 2.9404 2.1882 1.3649 1.3649 0.6516 0.6516 0.6997 0.6997 0.7238 0.7238 0.4080 0.4080 0.3601 0.1247 0.3158 0.2528 0.2528 0.2357 0.1895 0.1968 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.13779593 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402849.15502701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.13632475 PAW double counting = 61864.56276483 -60240.45209091 entropy T*S EENTRO = -0.02402720 eigenvalues EBANDS = -2335.63635133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11401247 eV energy without entropy = -410.08998527 energy(sigma->0) = -410.10600340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16862 total energy-change (2. order) : 0.7095588E+00 (-0.2847405E-01) number of electron 674.0000009 magnetization 31.0042367 augmentation part 199.9108489 magnetization 23.2736642 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.204315 electrons x Angstroem Tr[quadrupol] -14413.362208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001221 eV added-field ion interaction 14.521918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49276E+00 rms(broyden)= 0.49273E+00 rms(prec ) = 0.55210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 5.1278 4.9996 2.1804 1.3436 1.3436 0.8501 0.8501 0.6502 0.6502 0.6364 0.6364 0.4030 0.4030 0.1247 0.3364 0.3364 0.2722 0.2722 0.2515 0.2360 0.1895 0.1966 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.17297792 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402855.60941610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96308967 PAW double counting = 61935.47022325 -60311.43786598 entropy T*S EENTRO = -0.02082959 eigenvalues EBANDS = -2342.25923127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.40445364 eV energy without entropy = -409.38362405 energy(sigma->0) = -409.39751044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16355 total energy-change (2. order) :-0.8717287E-01 (-0.2433826E-01) number of electron 674.0000009 magnetization 30.8395338 augmentation part 199.9211208 magnetization 21.5412527 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.386582 electrons x Angstroem Tr[quadrupol] -14412.327953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004372 eV added-field ion interaction 21.709733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63236E+00 rms(broyden)= 0.63235E+00 rms(prec ) = 0.79522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 5.4301 5.0959 2.1928 1.3402 1.3402 0.8604 0.8604 0.6496 0.6496 0.6232 0.6232 0.4013 0.4013 0.1247 0.3353 0.3314 0.2656 0.2656 0.2522 0.2361 0.1896 0.1964 0.1669 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.35764295 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402844.37933961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16490288 PAW double counting = 62000.08185210 -60376.19227259 entropy T*S EENTRO = -0.01068303 eigenvalues EBANDS = -2360.83032768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49162651 eV energy without entropy = -409.48094348 energy(sigma->0) = -409.48806550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) : 0.1994751E+00 (-0.3710870E-03) number of electron 674.0000009 magnetization 26.9603553 augmentation part 199.9163886 magnetization 17.7331246 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.372671 electrons x Angstroem Tr[quadrupol] -14412.308140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004063 eV added-field ion interaction 18.704674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62501E+00 rms(broyden)= 0.62501E+00 rms(prec ) = 0.78326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 5.4057 3.9778 2.1812 1.3468 1.3468 0.8688 0.8688 0.5420 0.6509 0.6509 0.6255 0.6255 0.4023 0.4023 0.1247 0.3398 0.3398 0.3053 0.3053 0.2531 0.2381 0.2381 0.1895 0.1967 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.35289215 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402845.37716849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35410783 PAW double counting = 61997.78761794 -60373.88729791 entropy T*S EENTRO = -0.01120059 eigenvalues EBANDS = -2356.82770081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29215140 eV energy without entropy = -409.28095081 energy(sigma->0) = -409.28841787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16568 total energy-change (2. order) :-0.5933262E+00 (-0.2301972E-01) number of electron 674.0000009 magnetization 22.1323828 augmentation part 199.9123543 magnetization 14.6296395 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.187969 electrons x Angstroem Tr[quadrupol] -14414.178864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001034 eV added-field ion interaction 8.312664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62638E+00 rms(broyden)= 0.62637E+00 rms(prec ) = 0.77657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 5.8341 2.2724 2.2724 2.1796 1.3552 1.3552 0.9105 0.9105 0.6533 0.6533 0.5838 0.5838 0.4211 0.4211 0.4028 0.4028 0.1247 0.3325 0.3207 0.2500 0.2500 0.2351 0.1895 0.1962 0.2065 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.96391214 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402870.84630016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.72589393 PAW double counting = 61940.94523830 -60317.04422418 entropy T*S EENTRO = -0.02370214 eigenvalues EBANDS = -2320.92289390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88547756 eV energy without entropy = -409.86177541 energy(sigma->0) = -409.87757684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17071 total energy-change (2. order) :-0.3252058E+00 (-0.2866667E-01) number of electron 674.0000009 magnetization 18.8257251 augmentation part 199.8994285 magnetization 13.7241853 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.033782 electrons x Angstroem Tr[quadrupol] -14416.981028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -0.989989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76941E+00 rms(broyden)= 0.76940E+00 rms(prec ) = 0.97345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 5.8524 2.4207 2.4207 2.1714 1.3572 1.3572 0.9163 0.9163 0.6536 0.6536 0.5778 0.5778 0.4271 0.4271 0.4009 0.4009 0.3263 0.3263 0.1247 0.2500 0.2500 0.2352 0.1895 0.1962 0.2085 0.1660 0.0739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66225884 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402909.01972820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.58742062 PAW double counting = 61872.12721237 -60248.12978212 entropy T*S EENTRO = -0.01660608 eigenvalues EBANDS = -2273.73805724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.21068336 eV energy without entropy = -410.19407728 energy(sigma->0) = -410.20514800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15839 total energy-change (2. order) : 0.4820533E-01 (-0.7534378E-02) number of electron 674.0000009 magnetization 16.3701208 augmentation part 199.8796291 magnetization 12.5459968 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.109383 electrons x Angstroem Tr[quadrupol] -14419.141461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -2.226458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91577E+00 rms(broyden)= 0.91577E+00 rms(prec ) = 0.12243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9381 6.4154 2.9558 2.9558 2.1185 1.3760 1.3760 0.8954 0.8954 0.6492 0.6492 0.6024 0.6024 0.4756 0.4756 0.4044 0.4044 0.4371 0.1247 0.3353 0.3353 0.3022 0.2544 0.2440 0.2355 0.1661 0.1896 0.1969 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42547311 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402937.01540595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.98436455 PAW double counting = 61852.31851659 -60228.33909484 entropy T*S EENTRO = -0.00977688 eigenvalues EBANDS = -2244.84315308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16247803 eV energy without entropy = -410.15270116 energy(sigma->0) = -410.15921907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15055 total energy-change (2. order) : 0.8393833E-01 (-0.4904642E-02) number of electron 674.0000009 magnetization 11.0757239 augmentation part 199.8630681 magnetization 8.3421854 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.204042 electrons x Angstroem Tr[quadrupol] -14420.213682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001218 eV added-field ion interaction -3.544450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82367E+00 rms(broyden)= 0.82367E+00 rms(prec ) = 0.10770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9916 7.3941 3.3780 3.3780 2.1437 1.3808 1.3808 0.8344 0.8344 0.6383 0.6383 0.6471 0.6471 0.6565 0.6565 0.5170 0.4058 0.4058 0.3439 0.3439 0.1247 0.3045 0.2537 0.2442 0.2388 0.2327 0.1966 0.1895 0.1662 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10661391 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402948.90765395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91842262 PAW double counting = 61840.11769988 -60216.27308721 entropy T*S EENTRO = 0.00023858 eigenvalues EBANDS = -2231.35737199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07853971 eV energy without entropy = -410.07877829 energy(sigma->0) = -410.07861923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17182 total energy-change (2. order) :-0.1089738E+01 (-0.2411681E-01) number of electron 674.0000009 magnetization 10.9519169 augmentation part 199.1179674 magnetization 9.8389766 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.448573 electrons x Angstroem Tr[quadrupol] -14422.526567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005887 eV added-field ion interaction -9.130601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10762E+01 rms(broyden)= 0.10748E+01 rms(prec ) = 0.12760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 7.5055 3.5251 3.5251 2.2186 1.3391 1.3391 0.6762 0.6762 0.8077 0.8077 0.6471 0.6471 0.6612 0.6612 0.5705 0.4074 0.4074 0.3475 0.3475 0.1247 0.2983 0.2576 0.2417 0.2417 0.2337 0.1895 0.1966 0.1662 0.1780 0.1151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.51579397 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402978.44915488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.17138725 PAW double counting = 61774.42848561 -60150.49196222 entropy T*S EENTRO = 0.01817720 eigenvalues EBANDS = -2196.67760355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16827815 eV energy without entropy = -411.18645535 energy(sigma->0) = -411.17433721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15377 total energy-change (2. order) : 0.3190813E+00 (-0.6321424E-02) number of electron 674.0000009 magnetization 2.3753936 augmentation part 199.9315978 magnetization 0.8918592 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.340789 electrons x Angstroem Tr[quadrupol] -14421.304551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003398 eV added-field ion interaction -6.936692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75158E+00 rms(broyden)= 0.75029E+00 rms(prec ) = 0.99793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 10.7606 3.5147 3.5147 2.0904 1.4058 1.4058 0.8154 0.8154 0.8307 0.8307 0.6524 0.6524 0.6464 0.6464 0.6033 0.4545 0.4069 0.4069 0.3256 0.3256 0.1247 0.2763 0.2644 0.2390 0.2390 0.2324 0.1968 0.1894 0.1661 0.1862 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.71219202 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402948.43793822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31869785 PAW double counting = 61736.94893871 -60112.74717092 entropy T*S EENTRO = 0.01262122 eigenvalues EBANDS = -2228.97313597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84919686 eV energy without entropy = -410.86181808 energy(sigma->0) = -410.85340393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17790 total energy-change (2. order) :-0.1652298E+01 (-0.5718443E-01) number of electron 674.0000009 magnetization 3.5181299 augmentation part 199.2092075 magnetization 3.4366930 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.809143 electrons x Angstroem Tr[quadrupol] -14425.364990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019154 eV added-field ion interaction -18.884106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91314E+00 rms(broyden)= 0.91198E+00 rms(prec ) = 0.10571E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 12.0870 3.2067 3.2067 2.0410 1.4598 1.4598 0.8854 0.8854 0.8206 0.8206 0.6844 0.6844 0.6263 0.6263 0.6559 0.4929 0.4054 0.4054 0.3391 0.3391 0.3154 0.1247 0.2761 0.2566 0.2454 0.2361 0.2018 0.1968 0.1895 0.1662 0.1845 0.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.74902245 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -403000.07701339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05359291 PAW double counting = 61684.03493426 -60060.30770356 entropy T*S EENTRO = 0.02804554 eigenvalues EBANDS = -2165.29897107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50149441 eV energy without entropy = -412.52953995 energy(sigma->0) = -412.51084292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15840 total energy-change (2. order) :-0.3967184E+00 (-0.7210630E-02) number of electron 674.0000009 magnetization 4.5680326 augmentation part 199.2075145 magnetization 4.3593611 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.782510 electrons x Angstroem Tr[quadrupol] -14424.667128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017913 eV added-field ion interaction -18.262542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83167E+00 rms(broyden)= 0.83162E+00 rms(prec ) = 0.96923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 14.0136 2.9860 2.9860 2.0473 1.5886 1.5886 1.0647 1.0647 0.7553 0.7553 0.8116 0.8116 0.6379 0.6379 0.5643 0.5453 0.5453 0.4044 0.4044 0.3369 0.3369 0.3139 0.1247 0.2594 0.2594 0.2374 0.2374 0.1966 0.1894 0.1909 0.1661 0.1808 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.37182595 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402983.70678320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25806346 PAW double counting = 61708.70838195 -60085.28558048 entropy T*S EENTRO = 0.03212073 eigenvalues EBANDS = -2181.59283965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.89821277 eV energy without entropy = -412.93033350 energy(sigma->0) = -412.90891968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16077 total energy-change (2. order) :-0.6881425E+00 (-0.9568682E-02) number of electron 674.0000009 magnetization 4.7381985 augmentation part 199.7597446 magnetization 3.9297591 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.747140 electrons x Angstroem Tr[quadrupol] -14423.274787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016331 eV added-field ion interaction -44.187144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44815E+00 rms(broyden)= 0.44649E+00 rms(prec ) = 0.52048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1289 14.6268 2.9986 2.9986 2.0764 1.6235 1.6235 1.1187 1.1187 0.7632 0.7632 0.7826 0.7826 0.6404 0.6404 0.6094 0.5435 0.5435 0.4043 0.4043 0.3395 0.3395 0.3169 0.1247 0.2618 0.2618 0.2381 0.2381 0.1894 0.1956 0.1956 0.1661 0.1832 0.1480 0.1229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.44880652 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402967.78717161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29147361 PAW double counting = 61726.88918968 -60103.76725478 entropy T*S EENTRO = 0.00254688 eigenvalues EBANDS = -2170.98054402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58635526 eV energy without entropy = -413.58890214 energy(sigma->0) = -413.58720422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14500 total energy-change (2. order) :-0.1107257E+01 (-0.4453039E-02) number of electron 674.0000009 magnetization 2.9200773 augmentation part 200.0004423 magnetization 2.4310448 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.686577 electrons x Angstroem Tr[quadrupol] -14422.365066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013790 eV added-field ion interaction -50.847780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36965E+00 rms(broyden)= 0.36880E+00 rms(prec ) = 0.47109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 17.2696 2.9864 2.9864 1.9027 1.9027 1.8729 1.2259 1.2259 0.8143 0.8143 0.8180 0.8180 0.6412 0.6412 0.6406 0.6406 0.4898 0.4898 0.4057 0.4057 0.3326 0.3326 0.3095 0.1247 0.2599 0.2599 0.2401 0.2367 0.2042 0.1969 0.1895 0.1910 0.1661 0.1768 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.79071070 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402951.54581400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16030706 PAW double counting = 61735.43512746 -60112.41833727 entropy T*S EENTRO = 0.00543741 eigenvalues EBANDS = -2180.43764251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69361269 eV energy without entropy = -414.69905010 energy(sigma->0) = -414.69542516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15106 total energy-change (2. order) :-0.5463548E+00 (-0.4440586E-02) number of electron 674.0000009 magnetization 1.9517431 augmentation part 200.0578507 magnetization 1.8203342 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.743752 electrons x Angstroem Tr[quadrupol] -14422.459094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016183 eV added-field ion interaction -59.520278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31841E+00 rms(broyden)= 0.31837E+00 rms(prec ) = 0.41053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 18.8773 2.9432 2.9432 2.0768 2.0768 1.6602 1.2096 1.2096 0.8280 0.8280 0.8961 0.8961 0.6431 0.6431 0.6440 0.6440 0.5211 0.4047 0.4047 0.4073 0.4073 0.3495 0.3495 0.3064 0.1247 0.2622 0.2622 0.2376 0.2376 0.2300 0.1968 0.1661 0.1894 0.1888 0.1769 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.11582036 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402937.44551510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43414483 PAW double counting = 61761.77248364 -60139.33209791 entropy T*S EENTRO = 0.00256801 eigenvalues EBANDS = -2185.10396976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23996746 eV energy without entropy = -415.24253547 energy(sigma->0) = -415.24082347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13057 total energy-change (2. order) :-0.1150209E+00 (-0.1383426E-02) number of electron 674.0000009 magnetization 0.2749234 augmentation part 200.0916596 magnetization 0.3537100 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.764038 electrons x Angstroem Tr[quadrupol] -14422.449762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017078 eV added-field ion interaction -61.143681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29284E+00 rms(broyden)= 0.29283E+00 rms(prec ) = 0.36882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 20.7930 2.8223 2.8223 2.2827 2.2827 1.4674 1.2271 1.2271 1.0084 1.0084 0.8297 0.8297 0.6469 0.6469 0.6783 0.6783 0.6235 0.4684 0.4684 0.4038 0.4038 0.3340 0.3340 0.3118 0.1247 0.2636 0.2636 0.2390 0.2370 0.2207 0.1969 0.1661 0.1895 0.1861 0.1861 0.1738 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.49152284 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402928.84598168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21092157 PAW double counting = 61773.01114900 -60150.84411393 entropy T*S EENTRO = 0.00180532 eigenvalues EBANDS = -2191.69688989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35498833 eV energy without entropy = -415.35679364 energy(sigma->0) = -415.35559010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13232 total energy-change (2. order) :-0.1143684E+00 (-0.1640331E-02) number of electron 674.0000009 magnetization -1.6544455 augmentation part 200.1439837 magnetization -1.2390875 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.780338 electrons x Angstroem Tr[quadrupol] -14422.312786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017814 eV added-field ion interaction -62.448099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23494E+00 rms(broyden)= 0.23494E+00 rms(prec ) = 0.28618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 22.1886 2.6831 2.6831 2.3638 2.3638 1.4908 1.3550 1.3550 1.0216 1.0216 0.8289 0.8289 0.7085 0.7085 0.6458 0.6458 0.6678 0.5052 0.5052 0.4046 0.4046 0.3826 0.3255 0.3255 0.3069 0.1247 0.2618 0.2618 0.2383 0.2383 0.2327 0.1968 0.1894 0.1894 0.1772 0.1661 0.1652 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.18636851 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402912.41886414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91518742 PAW double counting = 61786.37151576 -60164.57644042 entropy T*S EENTRO = 0.00539981 eigenvalues EBANDS = -2206.26912216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46935674 eV energy without entropy = -415.47475655 energy(sigma->0) = -415.47115668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13067 total energy-change (2. order) : 0.1993489E-01 (-0.1629294E-02) number of electron 674.0000009 magnetization -1.7881952 augmentation part 200.1648235 magnetization -1.0707100 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.848867 electrons x Angstroem Tr[quadrupol] -14423.755785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021080 eV added-field ion interaction -42.605404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24555E+00 rms(broyden)= 0.24555E+00 rms(prec ) = 0.28691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 22.3567 2.6856 2.6856 2.4872 2.4872 1.5161 1.3241 1.3241 0.9744 0.9744 0.8307 0.8307 0.7322 0.7322 0.6438 0.6438 0.6708 0.4991 0.4991 0.4062 0.4062 0.4185 0.3189 0.3189 0.3026 0.3026 0.2937 0.1247 0.2569 0.2443 0.2345 0.2320 0.1968 0.1894 0.1880 0.1772 0.1660 0.1660 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.02579763 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402908.27711138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80049345 PAW double counting = 61775.95091190 -60154.22675104 entropy T*S EENTRO = 0.01154446 eigenvalues EBANDS = -2230.05090534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44942186 eV energy without entropy = -415.46096632 energy(sigma->0) = -415.45327001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10508 total energy-change (2. order) :-0.1681968E-01 (-0.2309366E-03) number of electron 674.0000009 magnetization -1.3952822 augmentation part 200.1615587 magnetization -0.6841836 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.849354 electrons x Angstroem Tr[quadrupol] -14424.166705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021104 eV added-field ion interaction -32.493260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23384E+00 rms(broyden)= 0.23384E+00 rms(prec ) = 0.27119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 22.1839 2.7525 2.7525 2.5825 2.5825 1.5330 1.2824 1.2824 0.8351 0.8351 0.9141 0.9141 0.7343 0.7343 0.6315 0.6315 0.6699 0.5910 0.5910 0.4036 0.4036 0.4232 0.4232 0.3868 0.3206 0.3206 0.2973 0.1247 0.2588 0.2588 0.2384 0.2384 0.2326 0.1968 0.1893 0.1890 0.1772 0.1661 0.1652 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.13791721 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402905.65656899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72206784 PAW double counting = 61777.57673952 -60155.88934582 entropy T*S EENTRO = 0.01193648 eigenvalues EBANDS = -2242.68558624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46624153 eV energy without entropy = -415.47817802 energy(sigma->0) = -415.47022036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.1204210E+00 (-0.2190497E-03) number of electron 674.0000009 magnetization -0.3740003 augmentation part 200.1550372 magnetization 0.2548511 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.838131 electrons x Angstroem Tr[quadrupol] -14424.168555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020550 eV added-field ion interaction -27.062599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20736E+00 rms(broyden)= 0.20736E+00 rms(prec ) = 0.24212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 21.6582 2.8684 2.8684 2.5100 2.5100 1.4081 1.3375 1.3375 1.1058 1.1058 0.9321 0.9321 0.8048 0.8048 0.6940 0.6940 0.6461 0.6461 0.6323 0.5284 0.5284 0.4047 0.4047 0.3722 0.3320 0.3320 0.3144 0.1247 0.2683 0.2574 0.2574 0.2401 0.2371 0.2311 0.1968 0.1894 0.1886 0.1771 0.1660 0.1655 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.56913167 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402902.30938179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54734457 PAW double counting = 61781.21183639 -60159.55748675 entropy T*S EENTRO = 0.01010090 eigenvalues EBANDS = -2251.37480596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58666251 eV energy without entropy = -415.59676340 energy(sigma->0) = -415.59002947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12238 total energy-change (2. order) :-0.2766037E+00 (-0.6285042E-03) number of electron 674.0000009 magnetization -0.1626349 augmentation part 200.1569700 magnetization 0.2719159 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.811324 electrons x Angstroem Tr[quadrupol] -14422.897470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019257 eV added-field ion interaction -40.721102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16137E+00 rms(broyden)= 0.16137E+00 rms(prec ) = 0.19421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2562 21.7441 2.8806 2.8806 2.6065 2.6065 1.3567 1.3567 1.3740 1.3740 1.0009 1.0009 1.0904 0.8147 0.8147 0.7088 0.7088 0.6450 0.6450 0.6243 0.6243 0.4672 0.4672 0.4050 0.4050 0.3479 0.3479 0.3199 0.3199 0.1247 0.2772 0.2549 0.2549 0.2367 0.2367 0.2308 0.1968 0.1894 0.1886 0.1770 0.1660 0.1655 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.91192303 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402891.73079462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18653468 PAW double counting = 61783.68677014 -60162.08523650 entropy T*S EENTRO = 0.00709208 eigenvalues EBANDS = -2248.15615344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86326617 eV energy without entropy = -415.87035825 energy(sigma->0) = -415.86563019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12312 total energy-change (2. order) :-0.1886351E+00 (-0.5175108E-03) number of electron 674.0000009 magnetization -0.1608206 augmentation part 200.1677440 magnetization 0.2015636 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.775571 electrons x Angstroem Tr[quadrupol] -14422.022169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017597 eV added-field ion interaction -45.868640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14759E+00 rms(broyden)= 0.14759E+00 rms(prec ) = 0.18408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 21.9682 2.9234 2.9234 2.9226 2.9226 1.3823 1.3823 1.4453 1.4453 1.0086 1.0086 1.0677 0.8222 0.8222 0.7221 0.7221 0.6440 0.6440 0.6939 0.6939 0.5154 0.5154 0.4048 0.4048 0.3591 0.3591 0.3179 0.3179 0.3134 0.1247 0.2683 0.2602 0.2451 0.2372 0.2372 0.2318 0.1968 0.1894 0.1886 0.1771 0.1660 0.1655 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.76604413 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402878.92388316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91168545 PAW double counting = 61781.65791939 -60160.11133731 entropy T*S EENTRO = 0.00717951 eigenvalues EBANDS = -2255.67610778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05190130 eV energy without entropy = -416.05908081 energy(sigma->0) = -416.05429447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13895 total energy-change (2. order) :-0.2154211E+00 (-0.1453170E-02) number of electron 674.0000009 magnetization 0.2211278 augmentation part 200.0776150 magnetization 0.5117851 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.726685 electrons x Angstroem Tr[quadrupol] -14420.981647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015449 eV added-field ion interaction -40.809289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13997E+00 rms(broyden)= 0.13977E+00 rms(prec ) = 0.16165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 22.0297 2.9627 2.9627 3.0465 3.0465 1.7557 1.3869 1.3869 1.3697 1.3697 0.9762 0.9762 0.8266 0.8266 0.7615 0.7615 0.7243 0.7243 0.6441 0.6441 0.6508 0.4845 0.4845 0.4047 0.4047 0.3584 0.3337 0.3337 0.3149 0.1247 0.2769 0.2769 0.2580 0.2447 0.2369 0.2369 0.2319 0.1968 0.1894 0.1886 0.1771 0.1660 0.1655 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.82754353 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402853.37529101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53157433 PAW double counting = 61782.08475831 -60160.65273683 entropy T*S EENTRO = 0.00090118 eigenvalues EBANDS = -2286.00067034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26732237 eV energy without entropy = -416.26822355 energy(sigma->0) = -416.26762277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13657 total energy-change (2. order) :-0.2035927E+00 (-0.1081671E-02) number of electron 674.0000009 magnetization 0.1604557 augmentation part 200.0308244 magnetization 0.6032250 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.672648 electrons x Angstroem Tr[quadrupol] -14419.959846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013237 eV added-field ion interaction -33.760806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20722E+00 rms(broyden)= 0.20696E+00 rms(prec ) = 0.23122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 21.9906 2.9401 2.9401 3.2522 2.4613 1.0099 1.0099 1.1269 1.1269 1.1144 1.1144 0.8279 0.8279 0.6786 0.6786 0.6535 0.5234 0.5234 0.5097 0.5097 0.4323 0.1092 0.3583 0.1270 0.3132 0.3132 0.2822 0.2486 0.2486 0.2597 0.2356 0.2356 0.2378 0.2357 0.1666 0.1658 0.1854 0.1854 0.1959 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.87823904 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402829.01528694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22547878 PAW double counting = 61783.37869759 -60161.99519265 entropy T*S EENTRO = -0.00028429 eigenvalues EBANDS = -2317.25916510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47091510 eV energy without entropy = -416.47063081 energy(sigma->0) = -416.47082034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.2456767E-01 (-0.1929101E-03) number of electron 674.0000009 magnetization 0.0746249 augmentation part 200.0064626 magnetization 0.5941183 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.664125 electrons x Angstroem Tr[quadrupol] -14420.016501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012903 eV added-field ion interaction -31.351552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23712E+00 rms(broyden)= 0.23706E+00 rms(prec ) = 0.26336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2417 21.9788 2.9611 2.9611 3.2264 2.4949 1.1429 1.1429 1.0181 1.0181 1.1080 1.1080 0.8319 0.8319 0.6726 0.6726 0.6534 0.5168 0.5168 0.5316 0.5316 0.2565 0.2565 0.4132 0.0671 0.3611 0.3120 0.3120 0.2847 0.2688 0.2688 0.1550 0.1653 0.1763 0.1763 0.1785 0.1959 0.1906 0.2446 0.2359 0.2359 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.28782620 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402828.04593676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20957552 PAW double counting = 61782.21916868 -60160.80600432 entropy T*S EENTRO = -0.00035084 eigenvalues EBANDS = -2320.67635972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49548277 eV energy without entropy = -416.49513193 energy(sigma->0) = -416.49536582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) : 0.1408275E-01 (-0.3004869E-03) number of electron 674.0000009 magnetization -0.2273062 augmentation part 199.9268601 magnetization 0.4660549 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.654391 electrons x Angstroem Tr[quadrupol] -14419.821508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012528 eV added-field ion interaction -30.892040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33504E+00 rms(broyden)= 0.33491E+00 rms(prec ) = 0.37448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2614 22.6276 3.4786 2.9519 2.9519 2.4640 0.7305 1.2570 1.2570 0.9980 0.9980 1.0267 1.0267 0.8291 0.8291 0.6957 0.6957 0.6673 0.5807 0.5807 0.5078 0.5078 0.4581 0.4581 0.1141 0.1141 0.3526 0.3379 0.3122 0.3122 0.1657 0.1663 0.1881 0.1881 0.1894 0.1962 0.2825 0.2750 0.2436 0.2334 0.2364 0.2364 0.2585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.74771413 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402823.84472146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22292801 PAW double counting = 61780.33112308 -60158.92045794 entropy T*S EENTRO = 0.00059642 eigenvalues EBANDS = -2325.33518073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48140002 eV energy without entropy = -416.48199644 energy(sigma->0) = -416.48159883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11819 total energy-change (2. order) : 0.1280562E-01 (-0.7516801E-03) number of electron 674.0000009 magnetization -0.2281330 augmentation part 199.7111623 magnetization 0.4866429 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.678892 electrons x Angstroem Tr[quadrupol] -14419.959846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013483 eV added-field ion interaction -32.048636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52982E+00 rms(broyden)= 0.52957E+00 rms(prec ) = 0.61213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2435 22.6738 3.3850 2.9467 2.9467 2.5026 0.9713 1.2667 1.2667 1.0002 1.0002 1.0203 1.0203 0.8199 0.8199 0.7314 0.7314 0.6847 0.5941 0.5941 0.5241 0.5241 0.4540 0.4540 0.0629 0.1547 0.1547 0.3478 0.3478 0.3113 0.3113 0.2785 0.2785 0.1657 0.1657 0.1794 0.1849 0.1896 0.1964 0.2323 0.2425 0.2378 0.2378 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.59016250 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402826.53406769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23745335 PAW double counting = 61775.95644260 -60154.52720566 entropy T*S EENTRO = 0.00925992 eigenvalues EBANDS = -2321.51723789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46859440 eV energy without entropy = -416.47785433 energy(sigma->0) = -416.47168104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10494 total energy-change (2. order) : 0.1659238E+00 (-0.9234378E-04) number of electron 674.0000009 magnetization -0.2056658 augmentation part 199.7173480 magnetization 0.5336364 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.679017 electrons x Angstroem Tr[quadrupol] -14419.962524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013488 eV added-field ion interaction -32.054545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52783E+00 rms(broyden)= 0.52782E+00 rms(prec ) = 0.60867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2154 22.6781 3.3645 2.9465 2.9465 2.4772 0.8713 1.2531 1.2531 1.0050 1.0050 1.0521 1.0521 0.8139 0.8139 0.7339 0.7339 0.7174 0.5845 0.5845 0.5030 0.5030 0.4933 0.1427 0.1427 0.4470 0.1073 0.1073 0.3354 0.3354 0.3126 0.3126 0.2798 0.2798 0.1658 0.1658 0.1831 0.1831 0.1896 0.1964 0.2576 0.2423 0.2326 0.2371 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.58424855 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402826.51964515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39786132 PAW double counting = 61775.94475888 -60154.51475098 entropy T*S EENTRO = 0.00953815 eigenvalues EBANDS = -2321.52127986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30267063 eV energy without entropy = -416.31220878 energy(sigma->0) = -416.30585001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10672 total energy-change (2. order) : 0.2040289E-01 (-0.6146229E-04) number of electron 674.0000009 magnetization -0.3685776 augmentation part 199.9053710 magnetization 0.4436463 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.665271 electrons x Angstroem Tr[quadrupol] -14419.793632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012948 eV added-field ion interaction -31.405623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38466E+00 rms(broyden)= 0.38445E+00 rms(prec ) = 0.42602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 17.1583 2.7186 2.7186 2.7222 2.1430 1.6283 0.8156 0.9518 0.9518 0.9417 0.8957 0.8957 0.7303 0.7303 0.6496 0.5766 0.5299 0.5299 0.1372 0.1372 0.4896 0.4119 0.0977 0.3869 0.3442 0.2861 0.2861 0.3070 0.2965 0.1633 0.1673 0.1673 0.1882 0.1976 0.2116 0.2771 0.2374 0.2374 0.2497 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.23371039 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402822.64223478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39018766 PAW double counting = 61777.15126610 -60155.72891357 entropy T*S EENTRO = 0.00521966 eigenvalues EBANDS = -2326.00810165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28226774 eV energy without entropy = -416.28748739 energy(sigma->0) = -416.28400762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12603 total energy-change (2. order) :-0.1605826E+00 (-0.1602838E-03) number of electron 674.0000009 magnetization -0.4665522 augmentation part 199.9744929 magnetization 0.2009141 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.664445 electrons x Angstroem Tr[quadrupol] -14419.869639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012916 eV added-field ion interaction -29.384209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29506E+00 rms(broyden)= 0.29493E+00 rms(prec ) = 0.32630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0972 17.3143 2.8011 2.8011 2.6965 2.4902 1.5881 0.7464 0.9625 0.9625 0.9193 0.9193 0.8870 0.7186 0.7186 0.7348 0.6384 0.5466 0.5466 0.1505 0.1505 0.5134 0.4550 0.0879 0.2923 0.2923 0.3912 0.3778 0.3372 0.3075 0.2977 0.1631 0.1672 0.1672 0.1873 0.2096 0.1977 0.2743 0.2515 0.2370 0.2392 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.25515654 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402821.95384384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22488947 PAW double counting = 61780.25582588 -60158.85329306 entropy T*S EENTRO = 0.00195050 eigenvalues EBANDS = -2328.69013429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44285035 eV energy without entropy = -416.44480085 energy(sigma->0) = -416.44350052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13250 total energy-change (2. order) :-0.1103727E+00 (-0.2137112E-03) number of electron 674.0000009 magnetization 0.0107543 augmentation part 199.9030049 magnetization 0.7661274 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.661471 electrons x Angstroem Tr[quadrupol] -14419.483305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012800 eV added-field ion interaction -29.252686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37288E+00 rms(broyden)= 0.37285E+00 rms(prec ) = 0.41880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0979 17.3035 2.8099 2.8099 2.9660 2.3610 1.7237 0.7037 0.9823 0.9823 0.9766 0.9766 0.9568 0.7291 0.7291 0.8152 0.6767 0.5988 0.5988 0.1426 0.1426 0.5463 0.4637 0.4637 0.0906 0.3879 0.3513 0.3262 0.3262 0.3337 0.2839 0.2839 0.1630 0.1667 0.1667 0.1830 0.2102 0.1942 0.1978 0.2603 0.2380 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.38679503 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402815.55780443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10596999 PAW double counting = 61778.14846343 -60156.72709773 entropy T*S EENTRO = 0.00318323 eigenvalues EBANDS = -2335.22933105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55322307 eV energy without entropy = -416.55640629 energy(sigma->0) = -416.55428414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14197 total energy-change (2. order) : 0.2964924E-01 (-0.3198104E-03) number of electron 674.0000009 magnetization -0.0562713 augmentation part 200.1498852 magnetization 0.1030919 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.632987 electrons x Angstroem Tr[quadrupol] -14417.409741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011722 eV added-field ion interaction -54.433211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66613E-01 rms(broyden)= 0.62737E-01 rms(prec ) = 0.69363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0960 17.6229 3.2077 2.7681 2.7681 2.2785 1.8917 0.6617 0.9876 0.9876 0.9596 0.9054 0.9054 0.8505 0.8505 0.7128 0.7128 0.6638 0.6638 0.5586 0.1435 0.1435 0.4571 0.4571 0.0846 0.4058 0.3600 0.3600 0.3179 0.3179 0.3130 0.2825 0.2825 0.1569 0.1652 0.1652 0.1826 0.2103 0.1898 0.1973 0.2527 0.2372 0.2443 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.20734927 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402802.91721485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12158842 PAW double counting = 61786.47240675 -60165.04871237 entropy T*S EENTRO = 0.00165715 eigenvalues EBANDS = -2322.67724667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52357383 eV energy without entropy = -416.52523098 energy(sigma->0) = -416.52412622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13714 total energy-change (2. order) :-0.1081276E+00 (-0.2926918E-03) number of electron 674.0000009 magnetization -0.0090515 augmentation part 200.1891810 magnetization 0.0465013 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.596190 electrons x Angstroem Tr[quadrupol] -14418.117571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010398 eV added-field ion interaction -29.923311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47359E-01 rms(broyden)= 0.46609E-01 rms(prec ) = 0.50226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0916 17.5590 3.4090 2.7251 2.7251 2.3233 1.8851 0.6560 0.9576 0.9576 0.9868 0.9868 0.9222 0.9222 0.9500 0.7618 0.7618 0.6543 0.6543 0.5596 0.4866 0.4866 0.1439 0.1439 0.4686 0.0845 0.3834 0.3494 0.3494 0.3497 0.3110 0.3110 0.1571 0.1654 0.1654 0.2798 0.2798 0.1828 0.1889 0.1970 0.2115 0.2384 0.2417 0.2417 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.71857187 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402793.60786802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00422068 PAW double counting = 61788.30617200 -60166.88358458 entropy T*S EENTRO = 0.00313250 eigenvalues EBANDS = -2356.48894432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63170140 eV energy without entropy = -416.63483390 energy(sigma->0) = -416.63274556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12797 total energy-change (2. order) :-0.8550840E-01 (-0.1591834E-03) number of electron 674.0000009 magnetization 0.1562129 augmentation part 200.1903123 magnetization 0.2030992 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.571483 electrons x Angstroem Tr[quadrupol] -14418.298549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009554 eV added-field ion interaction -18.452750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42789E-01 rms(broyden)= 0.42761E-01 rms(prec ) = 0.45932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0237 13.0514 3.8947 2.5836 2.5836 2.4149 0.5865 1.2178 1.2178 0.9364 0.9364 0.9451 0.9451 0.8632 0.7306 0.7306 0.6023 0.5237 0.5237 0.5385 0.1581 0.1581 0.0987 0.4208 0.3620 0.3620 0.3601 0.1542 0.1662 0.1662 0.1903 0.2001 0.2001 0.3056 0.2930 0.2766 0.2766 0.2455 0.2455 0.2431 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.18997655 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402786.41158024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92461644 PAW double counting = 61791.00554133 -60169.58710308 entropy T*S EENTRO = 0.00138805 eigenvalues EBANDS = -2375.15664733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71720980 eV energy without entropy = -416.71859785 energy(sigma->0) = -416.71767248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14000 total energy-change (2. order) :-0.9221028E-01 (-0.3044558E-03) number of electron 674.0000009 magnetization 0.0950937 augmentation part 200.1915428 magnetization 0.0960012 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.542670 electrons x Angstroem Tr[quadrupol] -14417.944397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008615 eV added-field ion interaction -12.665042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38398E-01 rms(broyden)= 0.38394E-01 rms(prec ) = 0.39155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 13.6799 4.7538 2.5090 2.5090 2.4653 1.5637 1.5637 0.5895 0.9625 0.9625 0.9243 0.9243 0.8660 0.7274 0.7274 0.1618 0.1618 0.5970 0.5741 0.5741 0.5122 0.5122 0.0869 0.3810 0.3810 0.3614 0.1568 0.1662 0.1662 0.3194 0.1883 0.2037 0.2037 0.2997 0.2769 0.2769 0.2785 0.2445 0.2445 0.2431 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.97862443 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402775.19349716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84028484 PAW double counting = 61795.92898813 -60174.51213000 entropy T*S EENTRO = 0.00013561 eigenvalues EBANDS = -2392.16842438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80942008 eV energy without entropy = -416.80955569 energy(sigma->0) = -416.80946529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14591 total energy-change (2. order) :-0.9062925E-01 (-0.5891287E-03) number of electron 674.0000009 magnetization 0.1639963 augmentation part 200.2004426 magnetization 0.1471554 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.515946 electrons x Angstroem Tr[quadrupol] -14416.035143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007788 eV added-field ion interaction -35.132095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47438E-01 rms(broyden)= 0.47436E-01 rms(prec ) = 0.48623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0751 13.6164 5.7916 2.4776 2.4776 2.4677 1.6908 1.6908 0.5931 0.9308 0.9308 0.9299 0.9299 0.7538 0.7538 0.8277 0.7646 0.1659 0.1659 0.5718 0.5437 0.4902 0.4902 0.4613 0.0870 0.3767 0.3767 0.3608 0.3134 0.1559 0.1660 0.1660 0.1880 0.2042 0.2042 0.2820 0.2820 0.2707 0.2271 0.2427 0.2427 0.2405 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.51239922 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402761.02515701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74727643 PAW double counting = 61798.57067030 -60177.15552173 entropy T*S EENTRO = 0.00012210 eigenvalues EBANDS = -2383.86643709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90004933 eV energy without entropy = -416.90017143 energy(sigma->0) = -416.90009003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12613 total energy-change (2. order) :-0.4950634E-01 (-0.1175362E-03) number of electron 674.0000009 magnetization 0.1416808 augmentation part 200.2008937 magnetization 0.0992345 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.504412 electrons x Angstroem Tr[quadrupol] -14415.194855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007443 eV added-field ion interaction -44.881470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49661E-01 rms(broyden)= 0.49661E-01 rms(prec ) = 0.50966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1042 13.9680 6.9102 2.5522 2.5522 2.6054 1.6179 1.6179 0.5793 1.0460 1.0460 0.8887 0.8887 0.8184 0.8184 0.7907 0.7907 0.5733 0.5733 0.1832 0.1832 0.5513 0.5077 0.5077 0.0824 0.3847 0.3847 0.3576 0.1427 0.3115 0.3115 0.1652 0.1652 0.1752 0.1924 0.2106 0.2106 0.2840 0.2840 0.2670 0.2427 0.2427 0.2522 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.76336835 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402754.79767500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70437805 PAW double counting = 61801.75264906 -60180.33770511 entropy T*S EENTRO = 0.00009071 eigenvalues EBANDS = -2380.35126021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94955567 eV energy without entropy = -416.94964638 energy(sigma->0) = -416.94958591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11852 total energy-change (2. order) :-0.4416584E-01 (-0.7985323E-04) number of electron 674.0000009 magnetization 0.1142245 augmentation part 200.2027590 magnetization 0.0659866 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.494258 electrons x Angstroem Tr[quadrupol] -14414.788096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007147 eV added-field ion interaction -48.402040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54890E-01 rms(broyden)= 0.54890E-01 rms(prec ) = 0.58555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 14.0667 7.3100 2.5511 2.5511 2.7038 1.6855 1.4566 0.5845 1.1477 1.1477 0.8556 0.8556 0.8314 0.8314 0.8156 0.8156 0.6628 0.6628 0.1648 0.1648 0.5518 0.5116 0.5116 0.0774 0.4322 0.1381 0.3714 0.3714 0.3521 0.3521 0.1653 0.1653 0.1747 0.1866 0.2093 0.2093 0.3052 0.2782 0.2782 0.2437 0.2437 0.2527 0.2527 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.24309454 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402750.69178277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66321681 PAW double counting = 61802.91197184 -60181.49570396 entropy T*S EENTRO = 0.00019008 eigenvalues EBANDS = -2380.94130652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99372151 eV energy without entropy = -416.99391159 energy(sigma->0) = -416.99378487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11223 total energy-change (2. order) :-0.2575454E-01 (-0.4205789E-04) number of electron 674.0000009 magnetization 0.0332665 augmentation part 200.2040237 magnetization -0.0135607 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.491592 electrons x Angstroem Tr[quadrupol] -14414.614148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007070 eV added-field ion interaction -49.607693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58300E-01 rms(broyden)= 0.58300E-01 rms(prec ) = 0.61117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 9.1368 5.9145 2.7874 1.7881 1.7881 1.2172 1.2172 1.1822 1.1822 0.5189 0.8388 0.8388 0.7149 0.7149 0.6753 0.6753 0.5903 0.5903 0.5704 0.5164 0.2871 0.2871 0.0683 0.0683 0.3971 0.3577 0.3284 0.3284 0.1643 0.1738 0.1738 0.2087 0.2087 0.1971 0.2859 0.2769 0.2769 0.2478 0.2486 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.03751876 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402748.73776787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63982676 PAW double counting = 61802.92584178 -60181.51070203 entropy T*S EENTRO = 0.00018741 eigenvalues EBANDS = -2381.69097931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01947604 eV energy without entropy = -417.01966346 energy(sigma->0) = -417.01953851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.1974261E-01 (-0.2201817E-04) number of electron 674.0000009 magnetization -0.0872052 augmentation part 200.2046359 magnetization -0.1163104 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.494619 electrons x Angstroem Tr[quadrupol] -14414.486609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007157 eV added-field ion interaction -51.388876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59569E-01 rms(broyden)= 0.59569E-01 rms(prec ) = 0.60787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 9.5926 5.7722 2.8026 1.8580 1.8580 1.1983 1.1983 1.1612 1.1612 0.5579 0.9212 0.8298 0.8298 0.6967 0.6967 0.6226 0.6226 0.5665 0.5665 0.5188 0.5188 0.2794 0.2794 0.0732 0.0732 0.4099 0.3423 0.1645 0.1741 0.1741 0.2009 0.2091 0.2091 0.3298 0.3038 0.2756 0.2756 0.2843 0.2477 0.2485 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.25624834 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402748.03910311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62105575 PAW double counting = 61802.47981418 -60181.06533481 entropy T*S EENTRO = 0.00017179 eigenvalues EBANDS = -2380.60866926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03921865 eV energy without entropy = -417.03939044 energy(sigma->0) = -417.03927591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10723 total energy-change (2. order) :-0.1365343E-01 (-0.1914548E-04) number of electron 674.0000009 magnetization -0.0938152 augmentation part 200.2051767 magnetization -0.0980037 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.493989 electrons x Angstroem Tr[quadrupol] -14415.405428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007139 eV added-field ion interaction -33.637006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63339E-01 rms(broyden)= 0.63339E-01 rms(prec ) = 0.64835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9608 9.8043 6.0777 2.6262 1.8564 1.8564 1.1853 1.1853 0.5740 1.1512 1.1512 0.9421 0.9421 0.8019 0.8019 0.6957 0.6957 0.5966 0.5966 0.5916 0.5916 0.5230 0.2910 0.2910 0.0704 0.0704 0.4102 0.3596 0.3333 0.1642 0.1733 0.1733 0.1978 0.2063 0.2063 0.2953 0.2953 0.2854 0.2740 0.2740 0.2358 0.2493 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.00813674 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402748.27443419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60331730 PAW double counting = 61801.48213566 -60180.07023493 entropy T*S EENTRO = 0.00018689 eigenvalues EBANDS = -2398.11857803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05287208 eV energy without entropy = -417.05305897 energy(sigma->0) = -417.05293438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) :-0.7151377E-02 (-0.1319822E-04) number of electron 674.0000009 magnetization -0.1266007 augmentation part 200.2034485 magnetization -0.1318819 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.497127 electrons x Angstroem Tr[quadrupol] -14415.819021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007230 eV added-field ion interaction -24.951257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66076E-01 rms(broyden)= 0.66076E-01 rms(prec ) = 0.66808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 10.0980 6.0801 2.6290 1.8209 1.8209 1.1697 1.1697 0.6006 1.1753 1.1753 1.1591 1.1591 0.7879 0.7879 0.6802 0.6802 0.6317 0.6317 0.6013 0.5543 0.5543 0.2853 0.2853 0.0708 0.0708 0.4500 0.3952 0.3318 0.3318 0.3373 0.1644 0.1737 0.1737 0.1895 0.2011 0.2182 0.2182 0.2866 0.2810 0.2810 0.2376 0.2493 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.69379447 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402747.89638737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59401966 PAW double counting = 61801.66434236 -60180.25097671 entropy T*S EENTRO = 0.00014082 eigenvalues EBANDS = -2407.18155516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06002346 eV energy without entropy = -417.06016428 energy(sigma->0) = -417.06007040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9295 total energy-change (2. order) :-0.1394715E-02 (-0.1449840E-04) number of electron 674.0000009 magnetization -0.2131255 augmentation part 200.2022687 magnetization -0.2132143 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.502856 electrons x Angstroem Tr[quadrupol] -14416.058291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007398 eV added-field ion interaction -20.737820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70084E-01 rms(broyden)= 0.70084E-01 rms(prec ) = 0.70697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 11.1742 6.6944 2.7259 1.9424 1.9424 1.0736 1.0736 0.6707 1.2062 1.2062 1.2530 1.0646 0.8218 0.8218 0.7064 0.7064 0.6704 0.6704 0.6156 0.6048 0.5450 0.5450 0.2749 0.2749 0.0718 0.0718 0.4147 0.3561 0.3561 0.3381 0.1641 0.1737 0.1737 0.1690 0.2001 0.2001 0.2911 0.2911 0.2878 0.2688 0.2308 0.2371 0.2492 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.90706405 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402748.32195047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59007512 PAW double counting = 61801.39575939 -60179.98220010 entropy T*S EENTRO = 0.00014757 eigenvalues EBANDS = -2410.96691219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06141817 eV energy without entropy = -417.06156574 energy(sigma->0) = -417.06146736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9097 total energy-change (2. order) : 0.1221897E-02 (-0.1910500E-04) number of electron 674.0000009 magnetization -0.2462758 augmentation part 200.2015456 magnetization -0.2294375 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.510764 electrons x Angstroem Tr[quadrupol] -14416.273555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007632 eV added-field ion interaction -18.016104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74801E-01 rms(broyden)= 0.74800E-01 rms(prec ) = 0.75339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9162 7.0786 6.0021 2.3930 1.9298 1.9298 0.7893 1.1629 1.1629 1.2474 1.2474 0.9403 0.9403 0.8211 0.8211 0.6805 0.6241 0.6241 0.5966 0.5966 0.0968 0.0968 0.0619 0.2528 0.2528 0.4451 0.4074 0.1677 0.1677 0.1638 0.1761 0.1928 0.3507 0.3283 0.3088 0.3088 0.2832 0.2370 0.2469 0.2469 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.62854505 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402749.57753628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58613369 PAW double counting = 61800.40955913 -60178.99729819 entropy T*S EENTRO = 0.00015461 eigenvalues EBANDS = -2412.42635276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06019628 eV energy without entropy = -417.06035089 energy(sigma->0) = -417.06024781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7334 total energy-change (2. order) : 0.2825332E-02 (-0.2972340E-05) number of electron 674.0000009 magnetization -0.2414272 augmentation part 200.2016266 magnetization -0.2165583 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.512774 electrons x Angstroem Tr[quadrupol] -14416.410067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007692 eV added-field ion interaction -16.557084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75746E-01 rms(broyden)= 0.75746E-01 rms(prec ) = 0.76143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9233 7.4744 6.0512 2.3980 1.9700 1.9700 0.7743 1.2633 1.2633 1.3368 1.1959 0.9191 0.9191 0.8194 0.8194 0.6844 0.6477 0.6477 0.6286 0.6286 0.2745 0.2745 0.4522 0.4522 0.0588 0.0690 0.1030 0.1646 0.1693 0.1693 0.1780 0.1931 0.3506 0.3360 0.3147 0.3051 0.3051 0.2807 0.2669 0.2467 0.2437 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.08750571 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402750.58722891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58821958 PAW double counting = 61799.99775487 -60178.58711182 entropy T*S EENTRO = 0.00017016 eigenvalues EBANDS = -2412.87327900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05737094 eV energy without entropy = -417.05754110 energy(sigma->0) = -417.05742766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6674 total energy-change (2. order) : 0.9309072E-03 (-0.2049313E-05) number of electron 674.0000009 magnetization -0.2360430 augmentation part 200.2011577 magnetization -0.2124320 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.514182 electrons x Angstroem Tr[quadrupol] -14416.494492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007734 eV added-field ion interaction -15.068427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77191E-01 rms(broyden)= 0.77191E-01 rms(prec ) = 0.77565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 7.9420 6.0160 2.3938 2.3938 2.3740 1.4285 1.4285 1.4297 0.6727 0.9079 0.9079 1.0406 0.8416 0.8416 0.8192 0.6963 0.6390 0.6333 0.6333 0.4729 0.4729 0.0596 0.0694 0.2774 0.2774 0.3545 0.3488 0.3488 0.1539 0.1539 0.1648 0.1648 0.1797 0.1797 0.3064 0.3064 0.2871 0.2516 0.2516 0.2377 0.2524 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.57611968 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402750.82781895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58887737 PAW double counting = 61799.99237008 -60178.58185844 entropy T*S EENTRO = 0.00017473 eigenvalues EBANDS = -2414.12090298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05644004 eV energy without entropy = -417.05661476 energy(sigma->0) = -417.05649828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7214 total energy-change (2. order) : 0.2186881E-02 (-0.5500904E-05) number of electron 674.0000009 magnetization -0.2404876 augmentation part 200.2002179 magnetization -0.2188689 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.516539 electrons x Angstroem Tr[quadrupol] -14416.515678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007806 eV added-field ion interaction -15.137507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79779E-01 rms(broyden)= 0.79779E-01 rms(prec ) = 0.80098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 7.8352 5.5982 3.0484 3.0484 2.3771 1.4543 1.4543 1.4567 0.6387 1.0105 1.0105 0.8898 0.8898 0.9120 0.9120 0.7092 0.6273 0.6273 0.6334 0.5750 0.0628 0.1026 0.1026 0.4472 0.2219 0.2219 0.4062 0.1714 0.1714 0.1648 0.1702 0.1820 0.2996 0.2996 0.3483 0.2154 0.3153 0.3153 0.2377 0.2509 0.2468 0.2871 0.2935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.50696881 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402751.42013411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58955775 PAW double counting = 61799.93387411 -60178.52380033 entropy T*S EENTRO = 0.00018127 eigenvalues EBANDS = -2413.45749912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05425316 eV energy without entropy = -417.05443443 energy(sigma->0) = -417.05431358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6808 total energy-change (2. order) : 0.2215297E-02 (-0.4300697E-05) number of electron 674.0000009 magnetization -0.2404457 augmentation part 200.1994332 magnetization -0.2185631 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.518844 electrons x Angstroem Tr[quadrupol] -14416.539618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007875 eV added-field ion interaction -15.205050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82020E-01 rms(broyden)= 0.82020E-01 rms(prec ) = 0.82290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9731 7.4043 4.8785 4.8785 3.0881 2.4804 1.6016 1.6016 1.4560 0.5134 1.0398 1.0398 0.8789 0.8789 0.9039 0.9039 0.7050 0.7050 0.6363 0.6363 0.5654 0.5654 0.0649 0.0649 0.4591 0.0589 0.2743 0.2743 0.3912 0.3460 0.3396 0.1513 0.1934 0.1646 0.1667 0.1755 0.1755 0.2985 0.2985 0.2928 0.2699 0.2699 0.2458 0.2420 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.43935587 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402752.02217360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59061817 PAW double counting = 61799.81524826 -60178.40547484 entropy T*S EENTRO = 0.00018819 eigenvalues EBANDS = -2412.78639837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05203786 eV energy without entropy = -417.05222605 energy(sigma->0) = -417.05210059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4732 total energy-change (2. order) :-0.6846825E-04 (-0.1926359E-06) number of electron 674.0000009 magnetization -0.2209769 augmentation part 200.1994313 magnetization -0.1991035 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.518811 electrons x Angstroem Tr[quadrupol] -14416.539223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007874 eV added-field ion interaction -15.204075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81981E-01 rms(broyden)= 0.81981E-01 rms(prec ) = 0.82251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 6.4893 3.5732 2.1465 2.1465 2.1017 1.3625 1.1566 1.1566 1.2706 1.0145 1.0145 0.2349 0.8503 0.7503 0.7503 0.6802 0.2153 0.2153 0.6202 0.0039 0.0526 0.0526 0.5559 0.5214 0.4375 0.3909 0.3578 0.3578 0.1649 0.1681 0.1776 0.1922 0.3193 0.3005 0.2182 0.2632 0.2632 0.2733 0.2386 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.44033227 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402752.01330223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59057000 PAW double counting = 61799.81717151 -60178.40739740 entropy T*S EENTRO = 0.00018839 eigenvalues EBANDS = -2412.79626733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05210633 eV energy without entropy = -417.05229471 energy(sigma->0) = -417.05216912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6153 total energy-change (2. order) :-0.1167411E-03 (-0.3482119E-06) number of electron 674.0000009 magnetization -0.2203650 augmentation part 200.1993436 magnetization -0.2037630 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.517285 electrons x Angstroem Tr[quadrupol] -14416.519753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007828 eV added-field ion interaction -15.159349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82282E-01 rms(broyden)= 0.82282E-01 rms(prec ) = 0.82549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8273 6.6424 3.5677 2.1855 2.1855 2.1137 1.4148 1.1559 1.1559 1.1616 1.0739 1.0739 0.2492 0.8506 0.7468 0.7468 0.6847 0.6062 0.6062 0.5210 0.2270 0.2270 0.0046 0.0517 0.0517 0.4377 0.4067 0.3543 0.3543 0.1649 0.1676 0.1786 0.1786 0.2353 0.2353 0.3194 0.3005 0.2840 0.2384 0.2384 0.2533 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.48510414 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402751.67750443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59010073 PAW double counting = 61800.01162608 -60178.60150557 entropy T*S EENTRO = 0.00017971 eigenvalues EBANDS = -2413.17682218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05222307 eV energy without entropy = -417.05240278 energy(sigma->0) = -417.05228297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4238 total energy-change (2. order) : 0.6185943E-03 (-0.1596265E-06) number of electron 674.0000009 magnetization -0.2171482 augmentation part 200.1992108 magnetization -0.2007526 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.517919 electrons x Angstroem Tr[quadrupol] -14416.525065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007847 eV added-field ion interaction -15.177947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82614E-01 rms(broyden)= 0.82614E-01 rms(prec ) = 0.82875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 6.7676 3.6171 2.1149 2.1149 2.1406 1.4284 1.1308 1.1308 1.1845 1.1845 0.2865 1.0066 0.8712 0.8042 0.8042 0.6864 0.5796 0.5796 0.5926 0.0244 0.0470 0.0470 0.2416 0.2416 0.4821 0.4383 0.3834 0.3577 0.3577 0.1646 0.1682 0.1760 0.1845 0.3201 0.2309 0.2309 0.2378 0.2378 0.3005 0.2531 0.2822 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.46648678 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402751.81986061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59074524 PAW double counting = 61799.94500285 -60178.53459097 entropy T*S EENTRO = 0.00018024 eigenvalues EBANDS = -2413.01616647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05160447 eV energy without entropy = -417.05178471 energy(sigma->0) = -417.05166455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3458 total energy-change (2. order) :-0.2079994E-03 (-0.1142445E-06) number of electron 674.0000009 magnetization -0.2163388 augmentation part 200.1994362 magnetization -0.2007471 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.517187 electrons x Angstroem Tr[quadrupol] -14416.517720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007825 eV added-field ion interaction -15.156474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82304E-01 rms(broyden)= 0.82304E-01 rms(prec ) = 0.82577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8352 6.7666 3.5228 2.1866 1.9466 1.9466 1.7136 1.3846 1.3846 1.1374 1.1374 1.0239 1.0239 0.3360 0.7922 0.7922 0.7218 0.7218 0.6861 0.5394 0.5394 0.0022 0.0475 0.0475 0.2302 0.2302 0.4691 0.4385 0.3889 0.3541 0.3541 0.3222 0.1644 0.1680 0.1759 0.1840 0.2998 0.2233 0.2233 0.2423 0.2423 0.2543 0.2694 0.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.48798203 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402751.64073145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59102952 PAW double counting = 61799.97468317 -60178.56385046 entropy T*S EENTRO = 0.00017827 eigenvalues EBANDS = -2413.21770202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05181247 eV energy without entropy = -417.05199075 energy(sigma->0) = -417.05187190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2631 total energy-change (2. order) :-0.2463482E-04 (-0.2289144E-07) number of electron 674.0000009 magnetization -0.2165820 augmentation part 200.1994987 magnetization -0.2012542 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.516971 electrons x Angstroem Tr[quadrupol] -14416.515278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007819 eV added-field ion interaction -15.150149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82281E-01 rms(broyden)= 0.82281E-01 rms(prec ) = 0.82556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8442 6.8629 3.4630 2.1886 2.1886 2.0085 2.0085 1.4068 1.4068 1.1406 1.1406 0.3847 1.0218 1.0218 0.8583 0.7510 0.7510 0.7555 0.6860 0.0066 0.0469 0.0469 0.5535 0.5535 0.5445 0.2308 0.2308 0.4314 0.3899 0.3482 0.3482 0.1644 0.1680 0.1758 0.1844 0.2416 0.2416 0.2256 0.2256 0.3364 0.3034 0.3034 0.2541 0.2686 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.49431384 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402751.58257984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59106810 PAW double counting = 61799.97841826 -60178.56740900 entropy T*S EENTRO = 0.00017719 eigenvalues EBANDS = -2413.28242413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05183711 eV energy without entropy = -417.05201430 energy(sigma->0) = -417.05189617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2498 total energy-change (2. order) : 0.1074535E-04 (-0.1147657E-07) number of electron 674.0000009 magnetization -0.1935963 augmentation part 200.1995173 magnetization -0.1782609 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.516904 electrons x Angstroem Tr[quadrupol] -14416.514507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007817 eV added-field ion interaction -15.148180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82336E-01 rms(broyden)= 0.82336E-01 rms(prec ) = 0.82611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8011 5.5976 3.4485 2.5339 1.6424 1.6424 1.5033 1.5033 0.9419 0.9419 1.0769 1.0080 0.1488 0.8518 0.7538 0.7538 0.7702 0.6540 0.5818 0.5623 0.5623 0.0531 0.0531 0.0383 0.3909 0.3909 0.3521 0.3521 0.1528 0.1528 0.1684 0.1758 0.1758 0.2011 0.2236 0.3146 0.2952 0.2821 0.2642 0.2642 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.49628533 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402751.56324138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59104070 PAW double counting = 61799.98053517 -60178.56939727 entropy T*S EENTRO = 0.00017718 eigenvalues EBANDS = -2413.30382455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05182636 eV energy without entropy = -417.05200354 energy(sigma->0) = -417.05188542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7873 total energy-change (2. order) :-0.1261976E-02 (-0.8961465E-05) number of electron 674.0000009 magnetization -0.2016133 augmentation part 200.2015298 magnetization -0.1908118 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.510339 electrons x Angstroem Tr[quadrupol] -14416.460364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007619 eV added-field ion interaction -14.955805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79705E-01 rms(broyden)= 0.79705E-01 rms(prec ) = 0.80068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8076 5.9489 3.4839 2.4487 1.7105 1.7105 1.5224 1.5224 0.9521 0.9521 0.2872 1.0719 0.9921 0.9921 0.7689 0.7689 0.6925 0.6925 0.0365 0.0365 0.5818 0.5818 0.5828 0.0381 0.0998 0.4046 0.4046 0.3596 0.3596 0.3352 0.1624 0.1684 0.1805 0.1805 0.2043 0.2271 0.2951 0.2875 0.2831 0.2669 0.2669 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.68885725 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402750.12996500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59061678 PAW double counting = 61800.07322278 -60178.66048082 entropy T*S EENTRO = 0.00013368 eigenvalues EBANDS = -2414.93207148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05308834 eV energy without entropy = -417.05322202 energy(sigma->0) = -417.05313290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6422 total energy-change (2. order) :-0.1351840E-02 (-0.5967134E-06) number of electron 674.0000009 magnetization -0.2031394 augmentation part 200.2019419 magnetization -0.1908914 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.509397 electrons x Angstroem Tr[quadrupol] -14416.441414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007591 eV added-field ion interaction -14.928200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79962E-01 rms(broyden)= 0.79962E-01 rms(prec ) = 0.80350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8116 6.1106 3.7792 2.3247 1.8399 1.8399 1.4311 1.4311 0.9548 0.9548 1.0997 0.9945 0.9945 0.2164 0.7865 0.7865 0.6950 0.6950 0.6801 0.6264 0.5669 0.0547 0.0547 0.4450 0.4450 0.0580 0.3886 0.3536 0.3536 0.3254 0.1421 0.1421 0.1684 0.1757 0.1757 0.2019 0.2019 0.2305 0.2948 0.2504 0.2638 0.2800 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.71649028 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402749.70408063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58959712 PAW double counting = 61800.16404052 -60178.75091363 entropy T*S EENTRO = 0.00015094 eigenvalues EBANDS = -2415.38632325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05444018 eV energy without entropy = -417.05459112 energy(sigma->0) = -417.05449049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4309 total energy-change (2. order) :-0.3301182E-03 (-0.1391095E-06) number of electron 674.0000009 magnetization -0.2027853 augmentation part 200.2020766 magnetization -0.1901507 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.509031 electrons x Angstroem Tr[quadrupol] -14416.435927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007580 eV added-field ion interaction -14.917480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79867E-01 rms(broyden)= 0.79867E-01 rms(prec ) = 0.80263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8234 6.3065 4.2494 2.2408 1.9775 1.9775 1.4260 1.4260 0.9874 0.9874 1.0832 0.9868 0.9868 0.1688 0.7979 0.7979 0.7157 0.7157 0.6941 0.6205 0.5717 0.0486 0.0486 0.0425 0.4377 0.4377 0.3563 0.3563 0.3573 0.3573 0.3426 0.2360 0.2360 0.1598 0.1598 0.1684 0.1915 0.1915 0.2175 0.2949 0.2797 0.2645 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.72722123 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402749.56799650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58936236 PAW double counting = 61800.18307603 -60178.76978728 entropy T*S EENTRO = 0.00014982 eigenvalues EBANDS = -2415.53339443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05477030 eV energy without entropy = -417.05492012 energy(sigma->0) = -417.05482024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5267 total energy-change (2. order) :-0.1094176E-02 (-0.6476660E-06) number of electron 674.0000009 magnetization -0.1969227 augmentation part 200.2024734 magnetization -0.1841627 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.507664 electrons x Angstroem Tr[quadrupol] -14416.420004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007540 eV added-field ion interaction -14.877418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79106E-01 rms(broyden)= 0.79106E-01 rms(prec ) = 0.79530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8321 6.4403 4.6304 2.1492 2.1492 2.1280 1.3309 1.3309 0.9688 0.9688 1.0316 1.0316 1.0052 0.7513 0.7513 0.8030 0.8030 0.1250 0.7046 0.5673 0.5673 0.6065 0.5835 0.0487 0.0487 0.0381 0.4037 0.4037 0.3577 0.3567 0.3567 0.3221 0.1866 0.1866 0.1643 0.1643 0.1684 0.1969 0.1969 0.2225 0.2929 0.2517 0.2818 0.2648 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.76732339 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402749.17209336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58866965 PAW double counting = 61800.25640312 -60178.84269121 entropy T*S EENTRO = 0.00014658 eigenvalues EBANDS = -2415.97022110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05586447 eV energy without entropy = -417.05601105 energy(sigma->0) = -417.05591333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8045 total energy-change (2. order) :-0.5782430E-02 (-0.1737044E-04) number of electron 674.0000009 magnetization -0.1842622 augmentation part 200.2042859 magnetization -0.1708542 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.501586 electrons x Angstroem Tr[quadrupol] -14416.349037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007360 eV added-field ion interaction -14.699285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74153E-01 rms(broyden)= 0.74152E-01 rms(prec ) = 0.74734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8294 6.2457 4.5842 1.9834 1.9834 1.3012 1.3012 1.1802 1.0951 1.0951 0.9784 0.7276 0.7276 0.7821 0.7821 0.7215 0.7215 0.6668 0.5673 0.5295 0.2578 0.2578 0.0315 0.0531 0.0768 0.4358 0.4358 0.1708 0.1708 0.1714 0.1857 0.1998 0.3721 0.3568 0.3422 0.3422 0.2412 0.2954 0.2682 0.2799 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.94563630 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402747.42757701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58541113 PAW double counting = 61800.64660960 -60179.23251548 entropy T*S EENTRO = 0.00013996 eigenvalues EBANDS = -2417.89594986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06164690 eV energy without entropy = -417.06178686 energy(sigma->0) = -417.06169356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8835 total energy-change (2. order) :-0.5575488E-02 (-0.2178147E-04) number of electron 674.0000009 magnetization -0.1562887 augmentation part 200.2061045 magnetization -0.1438519 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.495725 electrons x Angstroem Tr[quadrupol] -14416.267995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007189 eV added-field ion interaction -14.527541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68603E-01 rms(broyden)= 0.68603E-01 rms(prec ) = 0.69339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8346 6.3264 4.6168 1.9794 1.9794 1.5200 1.5200 1.1784 1.0903 1.0903 0.9924 0.6341 0.6341 0.7995 0.7995 0.7190 0.7190 0.6951 0.4516 0.4516 0.5739 0.0434 0.0434 0.5345 0.1252 0.1252 0.4229 0.4229 0.1678 0.1713 0.1929 0.1929 0.2111 0.3807 0.3532 0.3425 0.3425 0.2953 0.2953 0.2688 0.2613 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.11755081 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402745.50173191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58192720 PAW double counting = 61801.16817658 -60179.75354042 entropy T*S EENTRO = 0.00013210 eigenvalues EBANDS = -2419.99633522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06722239 eV energy without entropy = -417.06735449 energy(sigma->0) = -417.06726643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9646 total energy-change (2. order) :-0.6934521E-02 (-0.4485292E-04) number of electron 674.0000009 magnetization -0.1226565 augmentation part 200.2083049 magnetization -0.1127859 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.487607 electrons x Angstroem Tr[quadrupol] -14416.170155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006956 eV added-field ion interaction -14.289634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60059E-01 rms(broyden)= 0.60059E-01 rms(prec ) = 0.61101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8398 6.3217 4.5904 1.9806 1.9806 1.7316 1.7316 1.1816 1.0760 1.0760 1.0293 0.4522 0.4522 0.6548 0.6548 0.8166 0.8166 0.6977 0.6977 0.7250 0.0420 0.0420 0.5732 0.0939 0.5338 0.5055 0.4606 0.1695 0.1720 0.1939 0.1939 0.2107 0.3797 0.3661 0.3559 0.3462 0.2835 0.2835 0.2561 0.2583 0.3007 0.3007 0.2847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.35569162 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402743.22701209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57947392 PAW double counting = 61801.75055727 -60180.33563088 entropy T*S EENTRO = 0.00010791 eigenvalues EBANDS = -2422.51394312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07415691 eV energy without entropy = -417.07426482 energy(sigma->0) = -417.07419288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) :-0.6737861E-02 (-0.6229606E-04) number of electron 674.0000009 magnetization -0.0664507 augmentation part 200.2106115 magnetization -0.0586433 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.479251 electrons x Angstroem Tr[quadrupol] -14416.065188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006719 eV added-field ion interaction -14.044759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50095E-01 rms(broyden)= 0.50095E-01 rms(prec ) = 0.51607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8444 6.3223 4.6803 2.0235 2.0235 1.6854 1.6854 0.6278 0.6278 1.1212 1.1212 1.0532 1.0532 0.8639 0.8639 0.7342 0.7342 0.7517 0.6357 0.6357 0.6685 0.5639 0.5639 0.0406 0.0406 0.0800 0.4580 0.3998 0.3725 0.3725 0.3525 0.3432 0.1665 0.1694 0.1792 0.1893 0.2016 0.2210 0.3213 0.2955 0.2738 0.2560 0.2560 0.2808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.60080273 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402740.80848339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57771690 PAW double counting = 61802.37914180 -60180.96448709 entropy T*S EENTRO = 0.00011307 eigenvalues EBANDS = -2425.18229726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08089477 eV energy without entropy = -417.08100785 energy(sigma->0) = -417.08093246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11433 total energy-change (2. order) :-0.7476460E-02 (-0.1313780E-03) number of electron 674.0000009 magnetization -0.0232354 augmentation part 200.2134768 magnetization -0.0202422 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.466491 electrons x Angstroem Tr[quadrupol] -14415.069172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006366 eV added-field ion interaction -30.372725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36621E-01 rms(broyden)= 0.36621E-01 rms(prec ) = 0.39191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8722 6.6472 4.8020 1.7183 2.2332 2.2332 1.6481 1.6481 0.4664 1.1735 0.9423 0.9423 0.9661 0.9661 0.7839 0.7839 0.8585 0.8585 0.7468 0.6307 0.5782 0.5782 0.5739 0.0401 0.0401 0.0673 0.4773 0.4224 0.1659 0.1683 0.1729 0.1944 0.1944 0.2146 0.3730 0.3730 0.3546 0.3416 0.3380 0.2920 0.2920 0.2947 0.2629 0.2629 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.27319017 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402737.67572239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57696812 PAW double counting = 61803.25511387 -60181.83978373 entropy T*S EENTRO = 0.00008675 eigenvalues EBANDS = -2411.99482249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08837123 eV energy without entropy = -417.08845798 energy(sigma->0) = -417.08840015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.4273018E-02 (-0.9154588E-04) number of electron 674.0000009 magnetization -0.0085298 augmentation part 200.2150950 magnetization -0.0082665 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.461444 electrons x Angstroem Tr[quadrupol] -14414.563575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006229 eV added-field ion interaction -38.304778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28808E-01 rms(broyden)= 0.28808E-01 rms(prec ) = 0.32432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8252 5.9719 3.9276 1.9131 1.7708 1.7708 1.3160 1.3160 1.3629 0.5546 1.1055 0.8558 0.8558 0.7363 0.7363 0.7741 0.7741 0.6554 0.6171 0.6171 0.0322 0.0322 0.0646 0.4621 0.3854 0.3854 0.4219 0.3840 0.1662 0.1752 0.1700 0.1973 0.1973 0.3482 0.2254 0.3173 0.3129 0.2593 0.2729 0.2797 0.2867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.34127389 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402735.66344867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57756443 PAW double counting = 61803.88023023 -60182.46424340 entropy T*S EENTRO = 0.00005816 eigenvalues EBANDS = -2406.08067736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09264425 eV energy without entropy = -417.09270241 energy(sigma->0) = -417.09266364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7095 total energy-change (2. order) :-0.6129878E-05 (-0.5484297E-05) number of electron 674.0000009 magnetization -0.0085298 augmentation part 200.2150950 magnetization -0.0082665 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.462502 electrons x Angstroem Tr[quadrupol] -14414.360711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006258 eV added-field ion interaction -42.532354 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.11366996 Ewald energy TEWEN = 352731.36596515 -Hartree energ DENC = -402735.95172192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57803221 PAW double counting = 61803.90782344 -60182.49200544 entropy T*S EENTRO = 0.00006650 eigenvalues EBANDS = -2401.56511360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09265038 eV energy without entropy = -417.09271688 energy(sigma->0) = -417.09267255 -------------------------------------------------------------------------------------------------------- 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 -73.6393 2 -73.6307 3 -73.6315 4 -73.6335 5 -73.6424 6 -73.6381 7 -73.6374 8 -73.6419 9 -73.6410 10 -73.6295 11 -73.6386 12 -73.6245 13 -73.6368 14 -73.6232 15 -73.6468 16 -73.6371 17 -74.1509 18 -74.1652 19 -74.1553 20 -74.1519 21 -74.1449 22 -74.1586 23 -74.1570 24 -74.1753 25 -74.1586 26 -74.1483 27 -74.1511 28 -74.1493 29 -74.1541 30 -74.1547 31 -74.1525 32 -74.1695 33 -74.2090 34 -74.1505 35 -74.1810 36 -74.1629 37 -74.1418 38 -74.1465 39 -74.1512 40 -74.1470 41 -74.1666 42 -74.1518 43 -74.1552 44 -74.1577 45 -74.1461 46 -74.1557 47 -74.1703 48 -74.1417 49 -73.7930 50 -73.6023 51 -73.6605 52 -73.6239 53 -73.6741 54 -73.6290 55 -73.6553 56 -73.6449 57 -73.6310 58 -73.6494 59 -73.6392 60 -73.6505 61 -73.6680 62 -73.6761 63 -73.6426 64 -73.6513 65 -40.1219 66 -39.9221 67 -39.3797 68 -39.7144 69 -76.7402 70 -75.9506 71 -77.1147 72 -77.0388 73 -95.1595 E-fermi : 0.0125 XC(G=0): -5.1110 alpha+bet : -5.4469 Fermi energy: 0.0124760284 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8647 1.00000 2 -21.5075 1.00000 3 -21.2217 1.00000 4 -20.4606 1.00000 5 -10.9306 1.00000 6 -9.5926 1.00000 7 -8.9782 1.00000 8 -8.3128 1.00000 9 -8.2237 1.00000 10 -7.7567 1.00000 11 -7.7544 1.00000 12 -7.7534 1.00000 13 -7.7473 1.00000 14 -7.7440 1.00000 15 -7.7434 1.00000 16 -7.2601 1.00000 17 -7.2055 1.00000 18 -7.1102 1.00000 19 -7.0642 1.00000 20 -7.0434 1.00000 21 -6.8224 1.00000 22 -6.8214 1.00000 23 -6.8191 1.00000 24 -6.6812 1.00000 25 -6.6794 1.00000 26 -6.6770 1.00000 27 -6.6742 1.00000 28 -6.6685 1.00000 29 -6.6600 1.00000 30 -6.6570 1.00000 31 -6.6538 1.00000 32 -6.6521 1.00000 33 -6.2282 1.00000 34 -6.2165 1.00000 35 -6.2141 1.00000 36 -6.0571 1.00000 37 -5.9254 1.00000 38 -5.9226 1.00000 39 -5.9181 1.00000 40 -5.9138 1.00000 41 -5.9100 1.00000 42 -5.9081 1.00000 43 -5.9054 1.00000 44 -5.9038 1.00000 45 -5.9029 1.00000 46 -5.9008 1.00000 47 -5.8986 1.00000 48 -5.8961 1.00000 49 -5.8930 1.00000 50 -5.8927 1.00000 51 -5.8667 1.00000 52 -5.8125 1.00000 53 -5.8065 1.00000 54 -5.7923 1.00000 55 -5.7512 1.00000 56 -5.7478 1.00000 57 -5.7457 1.00000 58 -5.7434 1.00000 59 -5.7409 1.00000 60 -5.7232 1.00000 61 -5.5667 1.00000 62 -5.5544 1.00000 63 -5.5521 1.00000 64 -5.5505 1.00000 65 -5.5449 1.00000 66 -5.5397 1.00000 67 -5.4339 1.00000 68 -5.4269 1.00000 69 -5.4235 1.00000 70 -5.4216 1.00000 71 -5.4199 1.00000 72 -5.4181 1.00000 73 -5.0868 1.00000 74 -5.0820 1.00000 75 -5.0774 1.00000 76 -5.0762 1.00000 77 -5.0747 1.00000 78 -5.0733 1.00000 79 -5.0053 1.00000 80 -4.9832 1.00000 81 -4.9781 1.00000 82 -4.9547 1.00000 83 -4.9257 1.00000 84 -4.9192 1.00000 85 -4.9115 1.00000 86 -4.9097 1.00000 87 -4.9068 1.00000 88 -4.8807 1.00000 89 -4.8767 1.00000 90 -4.8737 1.00000 91 -4.8703 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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) -37.69901 E6 (eV) : -19.9316 E8 (eV) : -17.7674 % 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 388364.89426387602.53983************ -486.83801 -176.99610 52.73176 Hartree398768.49624398167.76979************ -303.28776 -120.66497 82.16389 E(xc) -2990.66657 -2991.26419 -3010.15769 -0.69982 -0.21044 -0.13844 Local ************************805141.95178 770.74662 299.97083 -132.89228 n-local 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0.391E+01 -.591E+01 0.935E-02 0.686E-01 0.729E-01 ----------------------------------------------------------------------------------------------- -.535E+02 0.179E+01 -.275E+02 -.568E-12 0.313E-12 0.773E-11 0.534E+02 -.120E+01 0.255E+02 0.107E+00 -.582E+00 0.200E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00379 6.36653 0.01729 0.001660 -0.002698 -0.008471 9.61958 8.76649 0.01354 -0.002951 0.000381 -0.005858 8.23342 6.36693 0.01306 0.000112 -0.000504 -0.014182 6.84544 8.76759 0.01929 -0.000686 -0.000149 -0.012503 12.38964 3.96423 0.01832 0.003588 -0.004041 -0.007659 11.00562 1.56227 0.02743 0.002889 -0.004401 -0.005494 9.61953 3.96394 0.01721 0.000982 -0.003228 -0.012849 2.69130 1.56658 0.02279 0.000383 -0.001428 -0.006801 15.16100 8.76647 0.02403 0.001401 -0.001878 -0.010559 13.77291 6.36733 0.01417 0.000862 -0.002749 -0.003119 12.38895 8.76494 0.02068 0.002658 -0.003861 0.000041 5.45932 6.36675 0.01075 -0.000677 0.000935 -0.009765 8.23216 1.56144 0.02377 0.001792 -0.005192 -0.005610 6.84735 3.96321 0.01451 -0.000804 -0.001865 -0.015606 5.46091 1.56334 0.02742 -0.000832 -0.002603 0.001720 4.07447 3.96375 0.01723 -0.000235 -0.000851 0.000474 12.39018 7.16201 2.31695 0.002234 0.000355 -0.011522 11.00781 4.75964 2.31082 0.002556 0.003563 -0.023752 9.62128 7.16575 2.30930 0.004375 0.000740 -0.024281 13.77769 4.76181 2.30969 0.006275 0.000940 -0.008423 11.00620 9.56232 2.32165 0.004697 0.006058 -0.013788 4.08411 2.36681 2.32814 0.013944 0.010154 0.013716 8.23754 9.56976 2.31073 0.001667 0.006083 -0.015679 12.39899 2.36227 2.32248 0.007506 0.005686 -0.013346 8.23476 4.76108 2.30305 0.000120 -0.002167 -0.023137 6.84659 7.16361 2.30356 0.002612 -0.002558 -0.031390 5.46229 4.76086 2.30474 0.005090 -0.003236 -0.010512 15.16107 7.16097 2.31022 -0.000533 -0.001475 -0.017134 9.62079 2.35856 2.31643 -0.004989 0.006807 -0.020006 13.77515 9.56237 2.32323 -0.000667 0.001786 -0.011019 6.84797 2.36235 2.32054 -0.001426 0.010031 -0.006540 16.54965 9.56125 2.32589 -0.000601 0.007756 -0.021332 5.47032 3.16215 4.58700 0.038438 0.025062 0.057119 4.07293 5.55772 4.55376 -0.000999 0.002612 -0.009945 2.69563 3.15882 4.58418 0.014107 0.004563 -0.005917 12.38873 5.55450 4.56797 0.006818 0.003209 -0.017082 6.84735 0.75939 4.58567 0.000269 0.002505 -0.010319 11.00547 7.96225 4.57754 0.004802 0.008470 -0.021573 4.07738 0.76365 4.58277 0.005907 0.010899 -0.015097 13.77769 7.96548 4.57325 0.005591 0.006563 -0.013587 9.62740 5.55865 4.55450 0.007053 0.002683 -0.036986 8.23980 3.15532 4.56215 -0.000385 0.000162 -0.021178 6.85347 5.56145 4.54303 0.002688 0.016625 -0.032885 11.01411 3.14813 4.56796 0.010787 0.000606 -0.039476 8.23326 7.98000 4.55088 -0.001559 0.020010 -0.047024 1.30657 0.76232 4.58337 0.005533 0.011526 -0.014324 5.46250 7.96465 4.56923 0.004294 0.019802 -0.041048 9.62153 0.75869 4.58432 0.002054 0.011578 -0.018790 6.84768 3.95596 6.83978 -0.007116 0.009160 0.016401 5.45805 1.54788 6.88827 -0.007435 -0.017767 0.008460 4.05798 3.96307 6.86512 -0.016789 0.025327 0.040851 8.23635 1.55291 6.87962 0.011078 -0.008970 -0.013333 5.46403 6.37540 6.81526 -0.015608 0.043487 -0.028616 15.15977 8.76098 6.88529 0.003069 0.015139 -0.006829 13.76236 6.36801 6.84513 0.004706 0.010390 0.009237 12.38962 8.76107 6.88444 0.006582 0.008097 -0.001529 2.68634 1.55351 6.88720 0.010757 0.012378 -0.001416 12.38645 3.95705 6.87546 0.016733 0.010203 -0.003974 11.00506 1.55427 6.88680 0.013588 0.005078 -0.013018 9.64439 3.95462 6.83611 0.064256 0.005069 -0.063469 9.62139 8.76530 6.87665 0.013837 0.023053 -0.004645 8.25879 6.39429 6.80264 0.057901 0.095201 -0.091043 6.85113 8.76487 6.87643 0.000400 0.023245 -0.008366 11.00792 6.36162 6.87306 0.016596 0.009930 -0.009626 8.22538 3.93444 9.27991 -0.228763 0.088826 0.084827 8.12099 5.37630 8.77412 -0.281497 0.121073 0.014077 5.57536 4.84719 9.50013 -0.040602 0.053195 -0.006189 4.67608 6.09854 9.46645 -0.141362 -0.106630 -0.027969 7.54936 4.64018 9.13289 0.104185 -0.334520 -0.562526 4.64338 5.12606 9.35300 0.120600 0.011880 0.177398 8.72893 3.65718 11.15686 0.415582 -0.189038 0.129574 6.58171 4.90621 11.55271 0.025366 0.087157 0.334555 7.53894 3.89503 11.94786 -0.304461 -0.164225 0.669664 ----------------------------------------------------------------------------------- total drift: 0.000532 0.008771 0.001253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7916559476 eV energy without entropy= -454.7917224441 energy(sigma->0) = -454.79167811 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.791 2 0.375 0.213 7.202 7.791 3 0.374 0.214 7.202 7.790 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 7.793 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.201 7.791 10 0.375 0.213 7.202 7.790 11 0.375 0.214 7.201 7.790 12 0.374 0.213 7.203 7.790 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.202 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 7.836 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.366 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.837 26 0.365 0.274 7.199 7.838 27 0.366 0.274 7.199 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.198 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 7.196 7.835 33 0.367 0.277 7.190 7.833 34 0.366 0.274 7.201 7.841 35 0.366 0.275 7.195 7.836 36 0.365 0.273 7.199 7.838 37 0.365 0.272 7.200 7.837 38 0.365 0.272 7.200 7.836 39 0.365 0.273 7.200 7.838 40 0.365 0.273 7.199 7.837 41 0.367 0.275 7.200 7.842 42 0.366 0.274 7.200 7.841 43 0.367 0.275 7.201 7.844 44 0.366 0.275 7.200 7.841 45 0.366 0.274 7.204 7.844 46 0.366 0.274 7.199 7.839 47 0.366 0.275 7.197 7.838 48 0.365 0.273 7.200 7.838 49 0.360 0.224 7.204 7.788 50 0.374 0.212 7.211 7.797 51 0.363 0.212 7.210 7.784 52 0.375 0.214 7.209 7.798 53 0.372 0.217 7.218 7.807 54 0.375 0.214 7.206 7.795 55 0.376 0.216 7.209 7.801 56 0.376 0.215 7.204 7.794 57 0.375 0.214 7.205 7.794 58 0.376 0.215 7.205 7.796 59 0.375 0.215 7.204 7.794 60 0.378 0.218 7.218 7.814 61 0.377 0.217 7.202 7.796 62 0.384 0.225 7.225 7.834 63 0.375 0.215 7.205 7.796 64 0.376 0.216 7.205 7.797 65 1.154 0.643 0.355 2.152 66 1.155 0.659 0.345 2.159 67 1.161 0.647 0.349 2.156 68 1.175 0.626 0.349 2.150 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 0.155 0.620 0.000 0.776 73 0.520 0.695 0.112 1.326 -------------------------------------------------- tot 29.46 21.42 462.43 513.32 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 0.01 0.01 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): 7244.397 User time (sec): 6534.501 System time (sec): 709.896 Elapsed time (sec): 7249.413 Maximum memory used (kb): 217548. Average memory used (kb): N/A Minor page faults: 190966 Major page faults: 0 Voluntary context switches: 4510