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 06:32:27 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- 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 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 13 2.77 3 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 38 2.77 19 2.77 28 2.77 21 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 44 2.77 25 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 0.079- 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 2 2.80 4 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 0.245 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 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 48 2.77 17 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 2.75 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 46 2.77 26 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 42 2.77 43 2.77 22 2.77 37 2.77 31 2.77 34 2.77 39 2.77 35 2.78 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 39 2.76 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.78 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 38 2.77 30 2.77 39 2.77 42 2.77 21 2.77 48 2.77 31 2.78 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 2.76 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 37 2.77 17 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 62 2.76 19 2.76 36 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 2.75 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 42 2.78 47 2.78 34 2.78 45 2.78 53 2.79 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 60 2.77 35 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 32 2.77 47 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 2.79 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 43 2.79 49 2.79 55 2.79 51 2.79 62 2.80 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 2.78 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 57 2.78 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 2.79 41 2.79 42 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.73 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 2.21 61 2.73 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.80 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 0.536 0.411 0.320- 69 0.99 66 1.54 66 0.452 0.561 0.302- 69 1.01 65 1.54 62 2.21 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 69 0.438 0.483 0.313- 65 0.99 66 1.01 70 0.152 0.534 0.322- 68 0.98 67 0.98 71 0.597 0.379 0.385- 72 0.340 0.509 0.398- 73 0.478 0.406 0.412- 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) 0.660974830 0.663057600 0.000585530 0.411126330 0.913025450 0.000466200 0.411058750 0.663109180 0.000427770 0.160860610 0.913135320 0.000654530 0.911083660 0.412855190 0.000618700 0.911322290 0.162690130 0.000938940 0.661228460 0.412826890 0.000573430 0.161157680 0.163152640 0.000777990 0.910967950 0.913017090 0.000822760 0.910698120 0.663145330 0.000486660 0.661018150 0.912852620 0.000719390 0.160863900 0.663090560 0.000364060 0.661205930 0.162612770 0.000813480 0.411212020 0.412763960 0.000482200 0.411144870 0.162806600 0.000941970 0.161084220 0.412828650 0.000582840 0.744596210 0.745915360 0.079738350 0.745002250 0.495718240 0.079508560 0.494648120 0.746310290 0.079459010 0.994742770 0.495938470 0.079491730 0.494754180 0.995935520 0.079900580 0.245111820 0.246525750 0.080131000 0.244631420 0.996701880 0.079522340 0.995321810 0.246044760 0.079929100 0.494791660 0.495866100 0.079249180 0.244511100 0.746068080 0.079271040 0.244764460 0.495845340 0.079318230 0.994569950 0.745805200 0.079508860 0.744901610 0.245669660 0.079718630 0.744511950 0.995916820 0.079957660 0.494626190 0.246069840 0.079860820 0.994813040 0.995806860 0.080043660 0.328805930 0.329397590 0.157936040 0.077938110 0.578835600 0.156741980 0.078654940 0.329000980 0.157779750 0.828176580 0.578506830 0.157207030 0.578066370 0.079102900 0.157829860 0.578013000 0.829297620 0.157533300 0.327991080 0.079550600 0.157718790 0.827899410 0.829607200 0.157403400 0.578867360 0.578942880 0.156733230 0.578817000 0.328639490 0.157020680 0.328540100 0.579215320 0.156353760 0.829469360 0.327902750 0.157193390 0.327052950 0.831103050 0.156610260 0.078130100 0.079409710 0.157739610 0.077941720 0.829522130 0.157246830 0.828283290 0.079052280 0.157776260 0.411573500 0.412000640 0.235444740 0.411702150 0.161188030 0.237086790 0.159638830 0.412771170 0.236304330 0.662046990 0.161723020 0.236794470 0.160732590 0.664087570 0.234564230 0.911120090 0.912475750 0.236982730 0.909700000 0.663229500 0.235616610 0.661255150 0.912496850 0.236951020 0.161412110 0.161816910 0.237036240 0.911155260 0.412149920 0.236629560 0.911681000 0.161895070 0.237014310 0.664095470 0.411857700 0.235240940 0.411362350 0.912904980 0.236672260 0.411903530 0.666273290 0.234030390 0.161505030 0.912867640 0.236669880 0.661588480 0.662558290 0.236538320 0.536387540 0.410777810 0.319504990 0.452052830 0.561067110 0.301702870 0.250408100 0.505431170 0.327092420 0.103830110 0.635408110 0.325973780 0.438247240 0.483064910 0.313437700 0.151894650 0.534134210 0.322033990 0.597232620 0.378990290 0.384684230 0.339610480 0.509227620 0.397712110 0.478074420 0.405726800 0.412373120 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) 0.66097483 0.66305760 0.00058553 0.41112633 0.91302545 0.00046620 0.41105875 0.66310918 0.00042777 0.16086061 0.91313532 0.00065453 0.91108366 0.41285519 0.00061870 0.91132229 0.16269013 0.00093894 0.66122846 0.41282689 0.00057343 0.16115768 0.16315264 0.00077799 0.91096795 0.91301709 0.00082276 0.91069812 0.66314533 0.00048666 0.66101815 0.91285262 0.00071939 0.16086390 0.66309056 0.00036406 0.66120593 0.16261277 0.00081348 0.41121202 0.41276396 0.00048220 0.41114487 0.16280660 0.00094197 0.16108422 0.41282865 0.00058284 0.74459621 0.74591536 0.07973835 0.74500225 0.49571824 0.07950856 0.49464812 0.74631029 0.07945901 0.99474277 0.49593847 0.07949173 0.49475418 0.99593552 0.07990058 0.24511182 0.24652575 0.08013100 0.24463142 0.99670188 0.07952234 0.99532181 0.24604476 0.07992910 0.49479166 0.49586610 0.07924918 0.24451110 0.74606808 0.07927104 0.24476446 0.49584534 0.07931823 0.99456995 0.74580520 0.07950886 0.74490161 0.24566966 0.07971863 0.74451195 0.99591682 0.07995766 0.49462619 0.24606984 0.07986082 0.99481304 0.99580686 0.08004366 0.32880593 0.32939759 0.15793604 0.07793811 0.57883560 0.15674198 0.07865494 0.32900098 0.15777975 0.82817658 0.57850683 0.15720703 0.57806637 0.07910290 0.15782986 0.57801300 0.82929762 0.15753330 0.32799108 0.07955060 0.15771879 0.82789941 0.82960720 0.15740340 0.57886736 0.57894288 0.15673323 0.57881700 0.32863949 0.15702068 0.32854010 0.57921532 0.15635376 0.82946936 0.32790275 0.15719339 0.32705295 0.83110305 0.15661026 0.07813010 0.07940971 0.15773961 0.07794172 0.82952213 0.15724683 0.82828329 0.07905228 0.15777626 0.41157350 0.41200064 0.23544474 0.41170215 0.16118803 0.23708679 0.15963883 0.41277117 0.23630433 0.66204699 0.16172302 0.23679447 0.16073259 0.66408757 0.23456423 0.91112009 0.91247575 0.23698273 0.90970000 0.66322950 0.23561661 0.66125515 0.91249685 0.23695102 0.16141211 0.16181691 0.23703624 0.91115526 0.41214992 0.23662956 0.91168100 0.16189507 0.23701431 0.66409547 0.41185770 0.23524094 0.41136235 0.91290498 0.23667226 0.41190353 0.66627329 0.23403039 0.16150503 0.91286764 0.23666988 0.66158848 0.66255829 0.23653832 0.53638754 0.41077781 0.31950499 0.45205283 0.56106711 0.30170287 0.25040810 0.50543117 0.32709242 0.10383011 0.63540811 0.32597378 0.43824724 0.48306491 0.31343770 0.15189465 0.53413421 0.32203399 0.59723262 0.37899029 0.38468423 0.33961048 0.50922762 0.39771211 0.47807442 0.40572680 0.41237312 position of ions in cartesian coordinates (Angst): 11.00378750 6.36637175 0.01701106 9.61942648 8.76644718 0.01354423 8.23327905 6.36686700 0.01242775 6.84536473 8.76750210 0.01901567 12.38973451 3.96404418 0.01797473 11.00560284 1.56207522 0.02727847 9.61945821 3.96377245 0.01665952 2.69116734 1.56651603 0.02260249 15.16107378 8.76636691 0.02390316 13.77293077 6.36721409 0.01413865 12.38899382 8.76478775 0.02090001 5.45929075 6.36668821 0.01057682 8.23215913 1.56133245 0.02363356 6.84720230 3.96316823 0.01400907 5.46083186 1.56319351 0.02736650 4.07441921 3.96378935 0.01693291 12.39020711 7.16193355 2.31659137 11.00775378 4.75965678 2.30991541 9.62124711 7.16572549 2.30847587 13.77782258 4.76177132 2.30942646 11.00620779 9.56251125 2.32130454 4.08413304 2.36702599 2.32799880 8.23737025 9.56986948 2.31031576 12.39896922 2.36240774 2.32213312 8.23451384 4.76107646 2.30237980 6.84666050 7.16339990 2.30301489 5.46237240 4.76087713 2.30438587 15.16103009 7.16087585 2.30992413 9.62050636 2.35880621 2.31601845 13.77514335 9.56233170 2.32296285 6.84794639 2.36264855 2.32014942 16.54959674 9.56127591 2.32546136 5.47143704 3.16272298 4.58842285 4.07283778 5.55771114 4.55373252 2.69583965 3.15891492 4.58388225 12.38883354 5.55455444 4.56724335 6.84746648 0.75950938 4.58533806 11.00554118 7.96253137 4.57672228 4.07738876 0.76380799 4.58211121 13.77772276 7.96550381 4.57294837 9.62718457 5.55874119 4.55347832 8.23908208 3.15544406 4.56182943 6.85334174 5.56135704 4.54245380 11.01395544 3.14837022 4.56684707 8.23318072 7.97986627 4.54990574 1.30642424 0.76245523 4.58271608 5.46254588 7.96468701 4.56839963 9.62131564 0.75902335 4.58378085 6.84697857 3.95583918 6.84023750 5.45803790 1.54765275 6.88794302 4.05807568 3.96323745 6.86521067 8.23655160 1.55278948 6.87945042 5.46336181 6.37626104 6.81465657 15.15975965 8.76116922 6.88491982 13.76233130 6.36802225 6.84523074 12.38964922 8.76137181 6.88399857 2.68658363 1.55369097 6.88647442 12.38661870 3.95727250 6.87465938 11.00517245 1.55444142 6.88583730 9.64587181 3.95446674 6.83431662 9.62137539 8.76529049 6.87589992 8.26018513 6.39724731 6.79914723 6.85102548 8.76493197 6.87583078 11.00782308 6.36157760 6.87200864 8.22400055 3.94409814 9.28239049 8.12211124 5.38710634 8.76519597 5.57808143 4.85291583 9.50282363 4.67350662 6.10089416 9.47032444 7.53664881 4.63816537 9.10612108 4.64498659 5.12850911 9.35586404 8.72237131 3.63888910 11.17600460 6.58810466 4.88936758 11.55449593 7.54948885 3.89560068 11.98043363 -------------------------------------------------------------------------------------------------------- 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 4613 (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) : 0.4223830E+04 (-0.2538322E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14410.909447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65531171 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -403194.00440386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66558811 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00143219 eigenvalues EBANDS = 2467.16610533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.82997820 eV energy without entropy = 4223.82854601 energy(sigma->0) = 4223.82950080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328291E+04 (-0.3924048E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14410.909447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65531171 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -403194.00440386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66558811 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00272108 eigenvalues EBANDS = -1861.12637372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.46121196 eV energy without entropy = -104.46393304 energy(sigma->0) = -104.46211899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3227514E+03 (-0.3014558E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14410.909447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65531171 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -403194.00440386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66558811 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01021150 eigenvalues EBANDS = -2183.88529829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.21264612 eV energy without entropy = -427.22285761 energy(sigma->0) = -427.21604995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.8433400E+01 (-0.8334358E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14410.909447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65531171 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -403194.00440386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66558811 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01218795 eigenvalues EBANDS = -2192.32067522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.64604660 eV energy without entropy = -435.65823454 energy(sigma->0) = -435.65010924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.3067429E+00 (-0.3059093E+00) number of electron 674.0000009 magnetization 69.8755331 augmentation part 188.3451484 magnetization 53.5957779 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14410.909447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99753E+01 rms(broyden)= 0.99749E+01 rms(prec ) = 0.10051E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65531171 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -403194.00440386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66558811 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01227943 eigenvalues EBANDS = -2192.62750956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.95278945 eV energy without entropy = -435.96506888 energy(sigma->0) = -435.95688259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.4689340E+02 (-0.1114189E+02) number of electron 674.0000009 magnetization 67.1743776 augmentation part 199.3371260 magnetization 50.3851206 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.795744 electrons x Angstroem Tr[quadrupol] -14398.048720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018524 eV added-field ion interaction 11.454390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73146E+01 rms(broyden)= 0.73139E+01 rms(prec ) = 0.78432E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9015 0.9015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.08814749 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402359.72290773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03709007 PAW double counting = 52095.32433089 -50387.28899971 entropy T*S EENTRO = 0.01282264 eigenvalues EBANDS = -2906.00389389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05938923 eV energy without entropy = -389.07221187 energy(sigma->0) = -389.06366345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11333 total energy-change (2. order) :-0.4158767E+03 (-0.4454079E+02) number of electron 674.0000008 magnetization 65.6461217 augmentation part 181.2837800 magnetization 47.3185679 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.490170 electrons x Angstroem Tr[quadrupol] -14404.573693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.232282 eV added-field ion interaction -345.157051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14919E+02 rms(broyden)= 0.14918E+02 rms(prec ) = 0.20176E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6027 1.0578 0.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1007.26294824 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -403169.61141618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.26282901 PAW double counting = 56009.59035252 -54334.20880544 entropy T*S EENTRO = 0.00269613 eigenvalues EBANDS = -2113.72873906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -804.93611377 eV energy without entropy = -804.93880990 energy(sigma->0) = -804.93701248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10021 total energy-change (2. order) : 0.3066360E+03 (-0.1167917E+02) number of electron 674.0000009 magnetization 62.8007945 augmentation part 195.8965688 magnetization 50.6970879 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.445395 electrons x Angstroem Tr[quadrupol] -14412.630523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.174943 eV added-field ion interaction 108.161460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91510E+01 rms(broyden)= 0.91507E+01 rms(prec ) = 0.10302E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6261 1.3944 0.3242 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1461.63879884 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402886.39751342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.27222418 PAW double counting = 57954.73752056 -56303.85249969 entropy T*S EENTRO = -0.01458394 eigenvalues EBANDS = -2520.17803673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.30006919 eV energy without entropy = -498.28548525 energy(sigma->0) = -498.29520788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.8011734E+02 (-0.6663829E+01) number of electron 674.0000009 magnetization 60.2912623 augmentation part 200.6570049 magnetization 49.2269390 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.233681 electrons x Angstroem Tr[quadrupol] -14389.602176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001598 eV added-field ion interaction -8.244244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57241E+01 rms(broyden)= 0.57239E+01 rms(prec ) = 0.75911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.6923 0.6522 0.3774 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.40644012 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402255.17258661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.86992804 PAW double counting = 60765.35719574 -59144.61313610 entropy T*S EENTRO = -0.02163829 eigenvalues EBANDS = -2929.50295790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.18273398 eV energy without entropy = -418.16109569 energy(sigma->0) = -418.17552122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) : 0.1748668E+02 (-0.4203586E+01) number of electron 674.0000009 magnetization 58.5142923 augmentation part 199.5386161 magnetization 44.2262919 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.788645 electrons x Angstroem Tr[quadrupol] -14420.211282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.227502 eV added-field ion interaction -98.382960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45722E+01 rms(broyden)= 0.45718E+01 rms(prec ) = 0.67057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6937 1.8095 0.5950 0.5950 0.3447 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.04181986 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -403011.31372148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.52662096 PAW double counting = 61268.11541670 -59639.97380461 entropy T*S EENTRO = -0.00320062 eigenvalues EBANDS = -2074.58320710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.69605527 eV energy without entropy = -400.69285466 energy(sigma->0) = -400.69498840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) : 0.1354320E+02 (-0.2542776E+01) number of electron 674.0000009 magnetization 56.8660056 augmentation part 199.2734768 magnetization 40.1484012 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -1.220047 electrons x Angstroem Tr[quadrupol] -14434.517579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043546 eV added-field ion interaction -57.603650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44286E+01 rms(broyden)= 0.44284E+01 rms(prec ) = 0.55008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6691 2.0913 0.6963 0.4440 0.4440 0.1258 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.00508490 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -403276.93857532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.14185912 PAW double counting = 61720.87183444 -60093.92027245 entropy T*S EENTRO = -0.02099400 eigenvalues EBANDS = -1838.78581302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.15285531 eV energy without entropy = -387.13186131 energy(sigma->0) = -387.14585731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10012 total energy-change (2. order) : 0.1310329E+02 (-0.8019236E+00) number of electron 674.0000009 magnetization 55.7718837 augmentation part 200.4060416 magnetization 39.2059859 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.431053 electrons x Angstroem Tr[quadrupol] -14426.963222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005436 eV added-field ion interaction -20.351853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30001E+01 rms(broyden)= 0.29995E+01 rms(prec ) = 0.38343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6381 2.0857 0.5624 0.5624 0.4304 0.4304 0.1251 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.29499261 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -403078.94421152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.84055985 PAW double counting = 62396.93179904 -60778.71063100 entropy T*S EENTRO = 0.00243116 eigenvalues EBANDS = -2050.95852551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.04956435 eV energy without entropy = -374.05199551 energy(sigma->0) = -374.05037474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.8542597E-02 (-0.3658375E+00) number of electron 674.0000009 magnetization 55.1102736 augmentation part 200.8341038 magnetization 39.3644768 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.045386 electrons x Angstroem Tr[quadrupol] -14420.402832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -1.330379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23397E+01 rms(broyden)= 0.23397E+01 rms(prec ) = 0.29705E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6014 2.0868 0.4930 0.4930 0.5288 0.1252 0.4536 0.4027 0.2278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32184185 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402928.79543486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29594835 PAW double counting = 62339.09137341 -60721.44945846 entropy T*S EENTRO = -0.00403840 eigenvalues EBANDS = -2216.99527467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.04102176 eV energy without entropy = -374.03698336 energy(sigma->0) = -374.03967562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10126 total energy-change (2. order) : 0.1461291E+01 (-0.1352468E+00) number of electron 674.0000009 magnetization 53.7137499 augmentation part 200.9421318 magnetization 37.9241154 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.039522 electrons x Angstroem Tr[quadrupol] -14417.245467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 1.512253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15547E+01 rms(broyden)= 0.15547E+01 rms(prec ) = 0.18569E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6176 2.0971 0.6990 0.6990 0.5064 0.5064 0.4812 0.1252 0.2465 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16448920 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402858.25820466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.08607002 PAW double counting = 62322.91249183 -60705.27955254 entropy T*S EENTRO = -0.01572309 eigenvalues EBANDS = -2287.68332278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.57973100 eV energy without entropy = -372.56400791 energy(sigma->0) = -372.57448997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10429 total energy-change (2. order) :-0.3435871E+01 (-0.1348062E+00) number of electron 674.0000009 magnetization 51.9544799 augmentation part 201.0887193 magnetization 36.3469398 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.227534 electrons x Angstroem Tr[quadrupol] -14411.310505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001515 eV added-field ion interaction 6.669614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11637E+01 rms(broyden)= 0.11636E+01 rms(prec ) = 0.12068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6284 2.0896 0.9091 0.9091 0.5488 0.5488 0.1252 0.3688 0.3192 0.2580 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.32038119 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402742.13928436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.68158683 PAW double counting = 62334.92491706 -60717.43627817 entropy T*S EENTRO = -0.00991923 eigenvalues EBANDS = -2408.85102653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.01560219 eV energy without entropy = -376.00568296 energy(sigma->0) = -376.01229578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10391 total energy-change (2. order) :-0.4950806E+01 (-0.1092369E+00) number of electron 674.0000009 magnetization 48.8458247 augmentation part 201.1297136 magnetization 33.3841546 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.414280 electrons x Angstroem Tr[quadrupol] -14408.192119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005021 eV added-field ion interaction 22.032023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11573E+01 rms(broyden)= 0.11573E+01 rms(prec ) = 0.13268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6641 2.0047 1.1684 1.1684 0.6306 0.6306 0.4016 0.4016 0.1252 0.3249 0.2584 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.67928399 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402677.07721439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.49137712 PAW double counting = 62317.17159837 -60698.85481261 entropy T*S EENTRO = -0.00728353 eigenvalues EBANDS = -2491.86337862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.96640867 eV energy without entropy = -380.95912514 energy(sigma->0) = -380.96398083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11523 total energy-change (2. order) :-0.6817363E+01 (-0.2398691E+00) number of electron 674.0000009 magnetization 46.3419896 augmentation part 200.7606242 magnetization 31.8194761 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.584993 electrons x Angstroem Tr[quadrupol] -14407.505506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010012 eV added-field ion interaction 39.837790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10471E+01 rms(broyden)= 0.10470E+01 rms(prec ) = 0.11459E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6744 1.8039 1.8039 0.9213 0.6626 0.6626 0.6656 0.3791 0.3791 0.1252 0.2650 0.2355 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.48005994 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402672.41381711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.60132998 PAW double counting = 62246.47344665 -60625.49206452 entropy T*S EENTRO = -0.00072068 eigenvalues EBANDS = -2519.92602674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.78377148 eV energy without entropy = -387.78305079 energy(sigma->0) = -387.78353125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10810 total energy-change (2. order) :-0.3407150E+01 (-0.1142828E+00) number of electron 674.0000009 magnetization 44.6753985 augmentation part 200.5750735 magnetization 30.5565693 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.700589 electrons x Angstroem Tr[quadrupol] -14407.134001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014359 eV added-field ion interaction 47.709840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71044E+00 rms(broyden)= 0.71042E+00 rms(prec ) = 0.74827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6778 1.9550 1.9550 0.8160 0.8160 0.6593 0.6593 0.4067 0.4067 0.1252 0.3317 0.2460 0.2460 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.34776222 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402674.39701179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.42375679 PAW double counting = 62215.94704637 -60593.69417260 entropy T*S EENTRO = -0.00707526 eigenvalues EBANDS = -2528.30524826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.19092151 eV energy without entropy = -391.18384625 energy(sigma->0) = -391.18856309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) :-0.2668912E+01 (-0.3723320E-01) number of electron 674.0000009 magnetization 42.4697644 augmentation part 200.5556079 magnetization 28.8315877 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.707212 electrons x Angstroem Tr[quadrupol] -14406.544677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014632 eV added-field ion interaction 48.160838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70576E+00 rms(broyden)= 0.70576E+00 rms(prec ) = 0.78781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6867 2.0784 2.0784 0.7054 0.7054 0.7445 0.7445 0.5216 0.4662 0.4662 0.1252 0.3034 0.2593 0.2276 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.79848776 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402666.60498621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.38940238 PAW double counting = 62223.65550164 -60601.49255565 entropy T*S EENTRO = -0.01042610 eigenvalues EBANDS = -2537.08927835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.85983352 eV energy without entropy = -393.84940742 energy(sigma->0) = -393.85635815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11172 total energy-change (2. order) :-0.2866828E+01 (-0.5939958E-01) number of electron 674.0000009 magnetization 38.9102763 augmentation part 200.5244141 magnetization 26.0535937 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.671883 electrons x Angstroem Tr[quadrupol] -14406.437023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013206 eV added-field ion interaction 45.754927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75305E+00 rms(broyden)= 0.75305E+00 rms(prec ) = 0.88094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7239 2.2847 2.2847 1.0321 1.0321 0.7241 0.6411 0.6411 0.4099 0.4099 0.1252 0.3528 0.2683 0.1883 0.2433 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.39400227 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402669.82487257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.32800933 PAW double counting = 62216.57238843 -60594.44003213 entropy T*S EENTRO = -0.01226530 eigenvalues EBANDS = -2532.23791252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.72666147 eV energy without entropy = -396.71439617 energy(sigma->0) = -396.72257304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12108 total energy-change (2. order) :-0.3436709E+01 (-0.1179681E+00) number of electron 674.0000009 magnetization 34.4838801 augmentation part 200.4528186 magnetization 22.8505367 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.591454 electrons x Angstroem Tr[quadrupol] -14407.106890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010234 eV added-field ion interaction 36.748443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69298E+00 rms(broyden)= 0.69297E+00 rms(prec ) = 0.81299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7609 2.5663 2.5663 1.2013 1.2013 0.6361 0.6361 0.6968 0.5380 0.4035 0.4035 0.1252 0.3177 0.2491 0.2413 0.1884 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.39049079 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402694.49675926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.83769755 PAW double counting = 62168.83503901 -60546.32064945 entropy T*S EENTRO = -0.01787267 eigenvalues EBANDS = -2499.88533736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.16337038 eV energy without entropy = -400.14549771 energy(sigma->0) = -400.15741282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12554 total energy-change (2. order) :-0.3510042E+01 (-0.1528599E+00) number of electron 674.0000009 magnetization 28.2595515 augmentation part 200.2751666 magnetization 18.1860636 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.419322 electrons x Angstroem Tr[quadrupol] -14408.802765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005144 eV added-field ion interaction 18.546883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53030E+00 rms(broyden)= 0.53028E+00 rms(prec ) = 0.59914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8648 4.3837 2.3163 1.3584 1.3584 0.6481 0.6481 0.7368 0.7368 0.4130 0.4130 0.3902 0.1252 0.2979 0.2567 0.2329 0.1887 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.19402055 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402743.62511606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.22915323 PAW double counting = 62080.90786281 -60457.59978517 entropy T*S EENTRO = -0.01576938 eigenvalues EBANDS = -2434.25779896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.67341196 eV energy without entropy = -403.65764258 energy(sigma->0) = -403.66815550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13181 total energy-change (2. order) :-0.4619870E+01 (-0.2272463E+00) number of electron 674.0000009 magnetization 25.2201244 augmentation part 200.0381444 magnetization 17.5279023 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.060929 electrons x Angstroem Tr[quadrupol] -14412.158394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 2.513161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60078E+00 rms(broyden)= 0.60075E+00 rms(prec ) = 0.69590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 5.1430 2.3564 1.4075 1.4075 0.6539 0.6539 0.7245 0.7245 0.4122 0.4122 0.4487 0.1252 0.2950 0.2743 0.2368 0.2368 0.1884 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.16533339 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402815.63947813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.68280174 PAW double counting = 61959.38418410 -60335.43031951 entropy T*S EENTRO = -0.02314647 eigenvalues EBANDS = -2347.92667817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.29328204 eV energy without entropy = -408.27013556 energy(sigma->0) = -408.28556655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11733 total energy-change (2. order) :-0.1661665E+01 (-0.5552909E-01) number of electron 674.0000009 magnetization 24.0072819 augmentation part 199.9318290 magnetization 17.6774702 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.163625 electrons x Angstroem Tr[quadrupol] -14414.331157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000783 eV added-field ion interaction -6.260839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59295E+00 rms(broyden)= 0.59294E+00 rms(prec ) = 0.69773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 5.2149 2.3750 1.4175 1.4175 0.6557 0.6557 0.7137 0.7137 0.4550 0.4121 0.4121 0.1252 0.2838 0.2838 0.2342 0.2342 0.1883 0.2014 0.0958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.39065921 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402856.96858272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.35860290 PAW double counting = 61891.06761594 -60266.87274897 entropy T*S EENTRO = -0.02323974 eigenvalues EBANDS = -2298.40127433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95494670 eV energy without entropy = -409.93170697 energy(sigma->0) = -409.94720013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.5235157E+00 (-0.1154059E-01) number of electron 674.0000009 magnetization 23.7646520 augmentation part 199.6472693 magnetization 17.4023503 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.269104 electrons x Angstroem Tr[quadrupol] -14415.469312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002119 eV added-field ion interaction -9.493937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69231E+00 rms(broyden)= 0.69181E+00 rms(prec ) = 0.81670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8052 5.2148 2.3788 1.4172 1.4172 0.6558 0.6558 0.7119 0.7119 0.4550 0.4120 0.4120 0.1252 0.2834 0.2834 0.2336 0.2336 0.1883 0.2014 0.0560 0.0560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.15622623 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402876.05885002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96762741 PAW double counting = 61859.58253978 -60235.29873530 entropy T*S EENTRO = -0.03058271 eigenvalues EBANDS = -2276.29070882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47846241 eV energy without entropy = -410.44787971 energy(sigma->0) = -410.46826818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) : 0.2057378E+00 (-0.3761756E-02) number of electron 674.0000009 magnetization 20.1309267 augmentation part 199.7853558 magnetization 14.1282829 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.260477 electrons x Angstroem Tr[quadrupol] -14415.335914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001985 eV added-field ion interaction -9.189602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60685E+00 rms(broyden)= 0.60681E+00 rms(prec ) = 0.72127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 5.6244 2.3726 1.4584 1.4584 0.6854 0.6854 0.7150 0.7150 0.6422 0.6422 0.4109 0.4109 0.3906 0.3041 0.1252 0.2566 0.2309 0.2309 0.1885 0.1985 0.1295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.46069443 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402870.68602790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.21984782 PAW double counting = 61842.51672249 -60218.16826010 entropy T*S EENTRO = -0.03025149 eigenvalues EBANDS = -2282.07947092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27272465 eV energy without entropy = -410.24247316 energy(sigma->0) = -410.26264082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13642 total energy-change (2. order) :-0.1716767E+01 (-0.4910738E-01) number of electron 674.0000009 magnetization 19.0095220 augmentation part 199.5452167 magnetization 14.1862299 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.419291 electrons x Angstroem Tr[quadrupol] -14417.541754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005143 eV added-field ion interaction -9.788504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78384E+00 rms(broyden)= 0.78346E+00 rms(prec ) = 0.91579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8449 5.7564 2.3743 1.4762 1.4762 0.8490 0.8490 0.7287 0.7287 0.6447 0.6447 0.4114 0.4114 0.4015 0.3007 0.1252 0.2641 0.2356 0.2356 0.1884 0.1995 0.1437 0.1437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.85863400 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402892.63069404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88530758 PAW double counting = 61776.13880753 -60151.91342655 entropy T*S EENTRO = -0.01570822 eigenvalues EBANDS = -2259.80643313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.98949181 eV energy without entropy = -411.97378360 energy(sigma->0) = -411.98425574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11155 total energy-change (2. order) :-0.2366959E+00 (-0.6508869E-02) number of electron 674.0000009 magnetization 18.5027865 augmentation part 199.7215834 magnetization 14.5429975 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.393791 electrons x Angstroem Tr[quadrupol] -14417.456377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004537 eV added-field ion interaction -6.843370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64567E+00 rms(broyden)= 0.64556E+00 rms(prec ) = 0.75694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 5.7316 2.3674 1.4714 1.4714 0.8224 0.8224 0.7298 0.7298 0.6433 0.6433 0.4116 0.4116 0.3997 0.1148 0.3018 0.1252 0.2645 0.2370 0.2370 0.1995 0.1884 0.1497 0.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80437532 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402882.09908354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58831711 PAW double counting = 61762.31607697 -60138.13303562 entropy T*S EENTRO = -0.01935730 eigenvalues EBANDS = -2273.17750168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.22618771 eV energy without entropy = -412.20683041 energy(sigma->0) = -412.21973527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) :-0.2730873E+00 (-0.1203970E-02) number of electron 674.0000009 magnetization 19.0518351 augmentation part 199.8789421 magnetization 15.6554248 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.396014 electrons x Angstroem Tr[quadrupol] -14417.617149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004588 eV added-field ion interaction -5.700447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59080E+00 rms(broyden)= 0.59051E+00 rms(prec ) = 0.67656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8117 5.6971 2.3538 1.4650 1.4650 0.6630 0.8641 0.8641 0.7378 0.7378 0.6434 0.6434 0.4125 0.4125 0.4118 0.3020 0.1252 0.2706 0.2376 0.2376 0.1884 0.2007 0.2022 0.2022 0.1427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.94724632 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402881.41897697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32984152 PAW double counting = 61755.51354869 -60131.30095530 entropy T*S EENTRO = -0.01463077 eigenvalues EBANDS = -2275.04936953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49927501 eV energy without entropy = -412.48464424 energy(sigma->0) = -412.49439808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10504 total energy-change (2. order) :-0.4047166E-01 (-0.7911299E-03) number of electron 674.0000009 magnetization 18.1987772 augmentation part 199.9523257 magnetization 14.7148829 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.367693 electrons x Angstroem Tr[quadrupol] -14417.265468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003955 eV added-field ion interaction -4.195729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61702E+00 rms(broyden)= 0.61693E+00 rms(prec ) = 0.70389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8048 5.8324 2.3360 1.4741 1.4741 0.7535 0.7535 0.7081 0.7081 0.7380 0.7380 0.6393 0.6393 0.4122 0.4122 0.3966 0.3081 0.1252 0.2654 0.2436 0.2389 0.1885 0.2002 0.1946 0.1946 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45259724 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402875.20894691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28982944 PAW double counting = 61762.31608062 -60138.13413763 entropy T*S EENTRO = -0.01058088 eigenvalues EBANDS = -2282.73860956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53974667 eV energy without entropy = -412.52916579 energy(sigma->0) = -412.53621971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10987 total energy-change (2. order) :-0.1462310E+00 (-0.8847025E-03) number of electron 674.0000009 magnetization 10.6352702 augmentation part 199.8197353 magnetization 7.2428504 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.408317 electrons x Angstroem Tr[quadrupol] -14417.858063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004877 eV added-field ion interaction -4.659282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61047E+00 rms(broyden)= 0.61039E+00 rms(prec ) = 0.70693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 7.9135 1.9974 1.9974 2.0540 1.5332 1.5332 0.8004 0.8004 0.6569 0.6569 0.6769 0.6769 0.4148 0.4148 0.3869 0.3869 0.1252 0.2751 0.2751 0.2365 0.2365 0.1980 0.1887 0.1914 0.1632 0.1464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98812222 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402883.53676828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15417037 PAW double counting = 61757.67469874 -60133.49675202 entropy T*S EENTRO = -0.01608397 eigenvalues EBANDS = -2273.94738576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.68597768 eV energy without entropy = -412.66989371 energy(sigma->0) = -412.68061636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16462 total energy-change (2. order) :-0.1059792E+01 (-0.4039426E-01) number of electron 674.0000009 magnetization 5.5691150 augmentation part 199.4693994 magnetization 3.6647297 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.661244 electrons x Angstroem Tr[quadrupol] -14421.627843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012791 eV added-field ion interaction -9.518315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71842E+00 rms(broyden)= 0.71778E+00 rms(prec ) = 0.87232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1019 11.9535 2.1888 2.1888 2.1040 1.4546 1.4546 0.8036 0.7376 0.7376 0.6614 0.6614 0.6147 0.6147 0.4124 0.4124 0.3601 0.3601 0.1252 0.2832 0.2684 0.2354 0.2354 0.1986 0.1884 0.1822 0.1680 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.12117535 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402929.52273146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29932327 PAW double counting = 61761.57739179 -60137.97475340 entropy T*S EENTRO = 0.01764464 eigenvalues EBANDS = -2222.75784131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74577009 eV energy without entropy = -413.76341473 energy(sigma->0) = -413.75165164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15663 total energy-change (2. order) :-0.5453433E-01 (-0.1540595E-01) number of electron 674.0000009 magnetization 5.3470505 augmentation part 199.1997056 magnetization 4.9000291 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.768861 electrons x Angstroem Tr[quadrupol] -14422.255395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017294 eV added-field ion interaction -43.183156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85522E+00 rms(broyden)= 0.85450E+00 rms(prec ) = 0.10581E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0675 11.9445 2.2438 2.2438 2.1253 1.4287 1.4287 0.8397 0.7383 0.7383 0.6590 0.6590 0.5758 0.5758 0.4136 0.4136 0.3597 0.3597 0.1252 0.2799 0.2720 0.2360 0.2360 0.1985 0.1884 0.1813 0.1673 0.1466 0.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.45183199 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402940.11306197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18953383 PAW double counting = 61740.61621403 -60117.33643621 entropy T*S EENTRO = 0.03392608 eigenvalues EBANDS = -2178.13633319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.80030442 eV energy without entropy = -413.83423050 energy(sigma->0) = -413.81161312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12234 total energy-change (2. order) : 0.6002900E+00 (-0.4053589E-02) number of electron 674.0000009 magnetization 3.3371856 augmentation part 199.6144973 magnetization 3.7753777 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.706008 electrons x Angstroem Tr[quadrupol] -14421.228218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014582 eV added-field ion interaction -54.398179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59147E+00 rms(broyden)= 0.59016E+00 rms(prec ) = 0.69845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1062 13.2158 2.3897 2.3897 2.0750 1.3896 1.3896 0.6523 0.6523 0.7605 0.7605 0.6981 0.6764 0.6764 0.4088 0.4088 0.4112 0.4112 0.3456 0.3456 0.1252 0.2721 0.2721 0.2337 0.2337 0.1989 0.1882 0.1847 0.1679 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.23952084 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402928.91109223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63132687 PAW double counting = 61727.73711166 -60104.42218938 entropy T*S EENTRO = 0.01305092 eigenvalues EBANDS = -2177.98176411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20001442 eV energy without entropy = -413.21306533 energy(sigma->0) = -413.20436472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13871 total energy-change (2. order) :-0.1724856E+00 (-0.1465639E-01) number of electron 674.0000009 magnetization 1.5871859 augmentation part 199.6592910 magnetization 2.3350446 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.819584 electrons x Angstroem Tr[quadrupol] -14422.659029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019651 eV added-field ion interaction -41.141407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62444E+00 rms(broyden)= 0.62438E+00 rms(prec ) = 0.78635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 15.2130 2.3463 2.3463 1.9960 1.4995 1.4995 0.9637 0.9637 0.7308 0.7308 0.6468 0.6468 0.5750 0.5750 0.5998 0.4109 0.4109 0.3490 0.3490 0.1252 0.2746 0.2731 0.2405 0.2304 0.2304 0.1991 0.1878 0.1861 0.1679 0.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.49122376 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402930.42276917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71712901 PAW double counting = 61736.91666768 -60113.93754002 entropy T*S EENTRO = 0.01368939 eigenvalues EBANDS = -2189.64492172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37250006 eV energy without entropy = -413.38618944 energy(sigma->0) = -413.37706319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15552 total energy-change (2. order) : 0.3580381E+00 (-0.3780914E-01) number of electron 674.0000009 magnetization 2.2470375 augmentation part 199.6956823 magnetization 3.1773450 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.864147 electrons x Angstroem Tr[quadrupol] -14424.085048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021846 eV added-field ion interaction -30.486981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56093E+00 rms(broyden)= 0.56092E+00 rms(prec ) = 0.69264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 15.9896 2.3695 2.3695 1.9519 1.7282 1.7282 1.1052 1.1052 0.7149 0.7149 0.6485 0.6485 0.5645 0.5645 0.6323 0.4112 0.4112 0.3472 0.3430 0.3430 0.1252 0.2713 0.2713 0.2336 0.2336 0.1982 0.1982 0.1879 0.1856 0.1681 0.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.14345412 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402936.25628154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01120231 PAW double counting = 61769.59595939 -60147.18644197 entropy T*S EENTRO = 0.01455565 eigenvalues EBANDS = -2193.83093094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.01446197 eV energy without entropy = -413.02901762 energy(sigma->0) = -413.01931385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15496 total energy-change (2. order) :-0.3615710E+00 (-0.2262418E-01) number of electron 674.0000009 magnetization 2.4677088 augmentation part 199.6814338 magnetization 3.1986310 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.827795 electrons x Angstroem Tr[quadrupol] -14423.353641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020047 eV added-field ion interaction -51.432866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46636E+00 rms(broyden)= 0.46635E+00 rms(prec ) = 0.54219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 16.6413 2.6124 2.6124 1.8902 1.8495 1.8495 1.1931 1.1931 0.7408 0.7408 0.6514 0.6514 0.5324 0.5324 0.6326 0.4543 0.4112 0.4112 0.3512 0.3512 0.1252 0.2881 0.2635 0.2635 0.2329 0.2329 0.1989 0.1458 0.1881 0.1844 0.1681 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.19936844 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402939.04110344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39431901 PAW double counting = 61784.67386993 -60162.44921166 entropy T*S EENTRO = 0.01265650 eigenvalues EBANDS = -2169.65995274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37603295 eV energy without entropy = -413.38868945 energy(sigma->0) = -413.38025178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15863 total energy-change (2. order) :-0.2583390E+00 (-0.1145393E+00) number of electron 674.0000009 magnetization 1.9620437 augmentation part 199.6858336 magnetization 2.6030917 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.830901 electrons x Angstroem Tr[quadrupol] -14423.310743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020197 eV added-field ion interaction -61.542157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49423E+00 rms(broyden)= 0.49422E+00 rms(prec ) = 0.54932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 17.0114 2.6517 2.6517 1.9245 1.8450 1.8450 1.2074 1.2074 0.7540 0.7540 0.6513 0.6513 0.5310 0.5310 0.5957 0.4101 0.4101 0.3975 0.3975 0.3431 0.3431 0.1252 0.2691 0.2691 0.2359 0.2359 0.2332 0.1989 0.1881 0.1852 0.1458 0.1680 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.08992698 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402942.70199573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54738906 PAW double counting = 61782.91293092 -60160.84781802 entropy T*S EENTRO = 0.01292660 eigenvalues EBANDS = -2155.14175279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63437196 eV energy without entropy = -413.64729856 energy(sigma->0) = -413.63868083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13805 total energy-change (2. order) : 0.3563619E+00 (-0.4529444E-01) number of electron 674.0000009 magnetization 1.9771925 augmentation part 199.7074202 magnetization 2.6850989 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.828157 electrons x Angstroem Tr[quadrupol] -14422.994780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020064 eV added-field ion interaction -66.280774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50471E+00 rms(broyden)= 0.50470E+00 rms(prec ) = 0.55620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 17.0205 2.6499 2.6499 1.9252 1.8445 1.8445 1.2069 1.2069 0.7533 0.7533 0.6513 0.6513 0.5309 0.5309 0.5957 0.4106 0.4106 0.3925 0.3925 0.3422 0.3422 0.0226 0.1252 0.2686 0.2686 0.2362 0.2362 0.2313 0.1989 0.1881 0.1852 0.1458 0.1677 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.35144297 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402935.53163370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41899982 PAW double counting = 61771.66610068 -60149.63073878 entropy T*S EENTRO = 0.01181590 eigenvalues EBANDS = -2157.05801800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27801009 eV energy without entropy = -413.28982599 energy(sigma->0) = -413.28194872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.4550371E-01 (-0.7613833E-03) number of electron 674.0000009 magnetization 1.9226508 augmentation part 199.7070861 magnetization 2.6299470 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.806650 electrons x Angstroem Tr[quadrupol] -14422.672582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019036 eV added-field ion interaction -66.966145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48341E+00 rms(broyden)= 0.48341E+00 rms(prec ) = 0.53592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2173 18.6281 2.5103 2.5103 1.8523 1.8523 1.7859 1.2185 1.2185 0.8743 0.8743 0.7515 0.7515 0.6510 0.6510 0.5426 0.5426 0.6019 0.5022 0.4105 0.4105 0.3592 0.3592 0.3222 0.1252 0.2712 0.2712 0.2330 0.2330 0.2364 0.1989 0.1881 0.1851 0.1458 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.66710040 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402930.14267565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38479444 PAW double counting = 61771.78022857 -60149.70980936 entropy T*S EENTRO = 0.01206710 eigenvalues EBANDS = -2161.80924030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32351380 eV energy without entropy = -413.33558089 energy(sigma->0) = -413.32753616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14492 total energy-change (2. order) :-0.2738179E+00 (-0.1212081E-01) number of electron 674.0000009 magnetization 1.5045402 augmentation part 199.7310396 magnetization 2.2099999 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.711870 electrons x Angstroem Tr[quadrupol] -14421.644055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014825 eV added-field ion interaction -59.097742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42584E+00 rms(broyden)= 0.42584E+00 rms(prec ) = 0.48209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2397 19.9722 2.4360 2.4360 1.8978 1.8978 1.7509 1.2805 1.2805 1.0651 1.0651 0.7445 0.7445 0.6511 0.6511 0.5428 0.5428 0.5898 0.4099 0.4099 0.4250 0.4250 0.3576 0.3576 0.1252 0.2810 0.2688 0.2688 0.2327 0.2327 0.2321 0.1989 0.1881 0.1850 0.1458 0.1684 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.53971456 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402899.01445979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07185660 PAW double counting = 61786.09998497 -60164.02671393 entropy T*S EENTRO = 0.01131193 eigenvalues EBANDS = -2200.77304709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.59733173 eV energy without entropy = -413.60864365 energy(sigma->0) = -413.60110237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15149 total energy-change (2. order) : 0.1617099E+00 (-0.8005658E-02) number of electron 674.0000009 magnetization 1.1119486 augmentation part 199.8004953 magnetization 1.7952792 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.607621 electrons x Angstroem Tr[quadrupol] -14420.600928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010801 eV added-field ion interaction -50.443262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38723E+00 rms(broyden)= 0.38722E+00 rms(prec ) = 0.43506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 20.6006 2.4247 2.4247 1.9553 1.9553 1.8135 1.3871 1.3871 1.0525 1.0525 0.7196 0.7196 0.6519 0.6519 0.5420 0.5420 0.5802 0.4933 0.4933 0.4093 0.4093 0.3592 0.3592 0.3110 0.1252 0.2705 0.2705 0.2426 0.2338 0.2338 0.1458 0.2100 0.1989 0.1881 0.1852 0.1684 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.19821851 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402860.62000858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81999866 PAW double counting = 61790.64969274 -60168.64605309 entropy T*S EENTRO = 0.01028849 eigenvalues EBANDS = -2247.34177954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.43562179 eV energy without entropy = -413.44591028 energy(sigma->0) = -413.43905129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14666 total energy-change (2. order) :-0.1829469E+00 (-0.4639107E-02) number of electron 674.0000009 magnetization 1.4185284 augmentation part 200.1891956 magnetization 1.2956384 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.518481 electrons x Angstroem Tr[quadrupol] -14419.868046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007864 eV added-field ion interaction -41.496140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61352E+00 rms(broyden)= 0.61216E+00 rms(prec ) = 0.62053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 20.7182 2.4106 2.4106 2.0419 2.0419 1.8533 1.3492 1.3492 1.0650 1.0650 0.6991 0.6991 0.6528 0.6528 0.5374 0.5374 0.5257 0.5257 0.4077 0.4077 0.4442 0.3620 0.3620 0.3270 0.1252 0.2884 0.2609 0.2609 0.2323 0.2323 0.2293 0.1989 0.1881 0.1850 0.1684 0.1684 0.1458 0.1411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.14827723 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402828.04979221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57891596 PAW double counting = 61788.28454884 -60166.32215209 entropy T*S EENTRO = 0.00153351 eigenvalues EBANDS = -2288.75392093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61856868 eV energy without entropy = -413.62010219 energy(sigma->0) = -413.61907985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14196 total energy-change (2. order) :-0.9890633E+00 (-0.5137211E-01) number of electron 674.0000009 magnetization 1.4711137 augmentation part 200.1816279 magnetization 1.2887913 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.485657 electrons x Angstroem Tr[quadrupol] -14419.640312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006900 eV added-field ion interaction -37.420076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52134E+00 rms(broyden)= 0.52126E+00 rms(prec ) = 0.53006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 20.9314 2.3813 2.3813 1.9826 1.9826 1.8772 1.3193 1.3193 1.0609 1.0609 0.6510 0.6510 0.5792 0.5792 0.5775 0.5775 0.6015 0.6015 0.4121 0.4121 0.4317 0.4317 0.4316 0.3890 0.3182 0.3182 0.1252 0.2701 0.2701 0.2339 0.2339 0.2362 0.1458 0.1989 0.1883 0.1853 0.1853 0.1683 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.22530538 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402819.10347242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09701526 PAW double counting = 61788.58296584 -60166.59139692 entropy T*S EENTRO = 0.00075485 eigenvalues EBANDS = -2302.31282503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60763202 eV energy without entropy = -414.60838687 energy(sigma->0) = -414.60788364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13034 total energy-change (2. order) :-0.4050890E+00 (-0.2368179E-01) number of electron 674.0000009 magnetization 1.0351125 augmentation part 200.1666628 magnetization 0.8580740 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.525233 electrons x Angstroem Tr[quadrupol] -14419.985589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008071 eV added-field ion interaction -40.469386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47942E+00 rms(broyden)= 0.47942E+00 rms(prec ) = 0.48747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2076 21.4427 2.2868 2.2868 1.9419 1.9419 1.8222 1.3069 1.3069 0.9375 0.9375 1.0378 1.0378 0.6501 0.6501 0.5587 0.5587 0.6156 0.6156 0.5590 0.5590 0.5530 0.4099 0.4099 0.3611 0.3611 0.3136 0.1252 0.2735 0.2674 0.2502 0.2331 0.2331 0.2316 0.1458 0.1989 0.1881 0.1847 0.1682 0.1682 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.17482470 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402829.38017106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92488511 PAW double counting = 61785.05429020 -60163.07471158 entropy T*S EENTRO = 0.00069430 eigenvalues EBANDS = -2289.20655375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01272106 eV energy without entropy = -415.01341536 energy(sigma->0) = -415.01295249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13376 total energy-change (2. order) :-0.1961777E+00 (-0.1425815E-01) number of electron 674.0000009 magnetization 0.7992185 augmentation part 200.1537101 magnetization 0.7293335 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.606572 electrons x Angstroem Tr[quadrupol] -14420.713998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010764 eV added-field ion interaction -46.736656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46164E+00 rms(broyden)= 0.46163E+00 rms(prec ) = 0.46928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 21.7250 2.2247 2.2247 2.0478 2.0478 1.7055 1.2260 1.2260 1.3244 1.3244 1.0004 1.0004 0.7206 0.7206 0.6504 0.6504 0.5541 0.5541 0.5692 0.5692 0.5350 0.4098 0.4098 0.3619 0.3619 0.1252 0.3016 0.2925 0.2675 0.2627 0.2627 0.2338 0.2338 0.2330 0.1989 0.1458 0.1881 0.1847 0.1682 0.1682 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.90486138 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402847.27249253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78710256 PAW double counting = 61782.27107352 -60160.38783223 entropy T*S EENTRO = 0.00101381 eigenvalues EBANDS = -2265.00664629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20889876 eV energy without entropy = -415.20991257 energy(sigma->0) = -415.20923670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13589 total energy-change (2. order) :-0.3314299E+00 (-0.1928486E-01) number of electron 674.0000009 magnetization 0.6419949 augmentation part 199.8336584 magnetization 1.3589735 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.671786 electrons x Angstroem Tr[quadrupol] -14421.310544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013203 eV added-field ion interaction -51.761406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28729E+00 rms(broyden)= 0.28516E+00 rms(prec ) = 0.33867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2149 22.1054 2.1759 2.1759 2.2184 2.2184 1.5182 1.5182 1.2917 1.2917 1.4215 0.9853 0.9853 0.7765 0.7765 0.6483 0.6483 0.5544 0.5544 0.5968 0.5968 0.5899 0.4107 0.4107 0.4216 0.3534 0.3534 0.1252 0.2994 0.2994 0.2631 0.2631 0.2508 0.2340 0.2340 0.2329 0.1458 0.1989 0.1881 0.1847 0.1682 0.1682 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.87767316 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402862.04873852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57003996 PAW double counting = 61782.84066370 -60161.04932805 entropy T*S EENTRO = 0.00470432 eigenvalues EBANDS = -2245.22936420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54032862 eV energy without entropy = -415.54503294 energy(sigma->0) = -415.54189672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12893 total energy-change (2. order) :-0.1713719E+00 (-0.1799778E-02) number of electron 674.0000009 magnetization 0.5167428 augmentation part 200.1733075 magnetization 0.5070572 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.606152 electrons x Angstroem Tr[quadrupol] -14420.630547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010749 eV added-field ion interaction -44.895755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42646E+00 rms(broyden)= 0.42562E+00 rms(prec ) = 0.43909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 22.4415 2.5235 2.5235 2.1308 2.1308 1.4885 1.4885 1.5672 1.5672 1.1588 0.9933 0.9933 0.8786 0.8786 0.6473 0.6473 0.5557 0.5557 0.5771 0.5771 0.5563 0.4827 0.4103 0.4103 0.3767 0.3767 0.3530 0.1252 0.3020 0.2699 0.2699 0.2408 0.2327 0.2327 0.2315 0.1458 0.1991 0.1991 0.1881 0.1850 0.1682 0.1682 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.74577747 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402836.12557352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33895372 PAW double counting = 61789.22899012 -60167.54026453 entropy T*S EENTRO = 0.00092678 eigenvalues EBANDS = -2277.85453160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71170055 eV energy without entropy = -415.71262733 energy(sigma->0) = -415.71200948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13092 total energy-change (2. order) :-0.1979880E+00 (-0.5020560E-02) number of electron 674.0000009 magnetization 0.6294503 augmentation part 200.1958805 magnetization 0.6270539 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.581315 electrons x Angstroem Tr[quadrupol] -14420.194946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009886 eV added-field ion interaction -41.321725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38000E+00 rms(broyden)= 0.37997E+00 rms(prec ) = 0.39081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2282 22.6802 2.6158 2.6158 2.0831 2.0831 1.6201 1.6201 1.6664 1.6664 1.0445 1.0445 1.0905 0.9010 0.9010 0.6463 0.6463 0.5577 0.5577 0.6107 0.6107 0.5566 0.5566 0.4791 0.4102 0.4102 0.3589 0.3589 0.1252 0.3071 0.2927 0.2749 0.2614 0.2345 0.2345 0.2401 0.2333 0.2188 0.1458 0.1989 0.1881 0.1848 0.1682 0.1682 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.32067049 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402819.77492996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07847658 PAW double counting = 61799.27128665 -60177.76371099 entropy T*S EENTRO = 0.00025164 eigenvalues EBANDS = -2297.53575402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90968859 eV energy without entropy = -415.90994023 energy(sigma->0) = -415.90977247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13298 total energy-change (2. order) :-0.2644571E+00 (-0.7284269E-02) number of electron 674.0000009 magnetization 1.7054976 augmentation part 200.2133242 magnetization 1.6614795 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.561405 electrons x Angstroem Tr[quadrupol] -14419.641233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009220 eV added-field ion interaction -38.231471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30371E+00 rms(broyden)= 0.30371E+00 rms(prec ) = 0.31022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 21.6906 2.4575 1.6801 1.6801 1.8368 1.8368 1.8728 1.2447 1.2447 0.9783 0.9783 0.5548 0.5548 0.6965 0.6965 0.6640 0.6640 0.4733 0.4733 0.5219 0.4043 0.4043 0.1468 0.1468 0.3457 0.3325 0.3145 0.3029 0.2790 0.1800 0.1800 0.1675 0.1689 0.1713 0.1862 0.1981 0.2315 0.2315 0.2450 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.41158975 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402803.31994906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74719599 PAW double counting = 61804.15006306 -60182.78080563 entropy T*S EENTRO = -0.00012041 eigenvalues EBANDS = -2316.87614043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17414573 eV energy without entropy = -416.17402532 energy(sigma->0) = -416.17410559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14263 total energy-change (2. order) :-0.1854150E+00 (-0.7186117E-02) number of electron 674.0000009 magnetization 1.5182156 augmentation part 200.2135830 magnetization 1.2460938 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.495411 electrons x Angstroem Tr[quadrupol] -14418.749629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007180 eV added-field ion interaction -32.259194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23041E+00 rms(broyden)= 0.23041E+00 rms(prec ) = 0.23650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1794 21.9213 2.5275 1.8699 1.8699 1.6505 1.6505 1.9004 1.1845 1.1845 1.0454 1.0454 0.5743 0.5743 0.6637 0.6637 0.6320 0.6320 0.5112 0.5112 0.4851 0.4851 0.4085 0.2248 0.2248 0.1101 0.3361 0.3361 0.3207 0.3022 0.2802 0.2456 0.2420 0.2306 0.2306 0.2234 0.1607 0.1879 0.1688 0.1688 0.1713 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.38590772 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402785.04416492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52962567 PAW double counting = 61819.49228550 -60198.19729616 entropy T*S EENTRO = 0.00002295 eigenvalues EBANDS = -2341.01996253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35956076 eV energy without entropy = -416.35958371 energy(sigma->0) = -416.35956841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10942 total energy-change (2. order) :-0.2388100E-01 (-0.3204957E-03) number of electron 674.0000009 magnetization 1.2462667 augmentation part 200.2212004 magnetization 1.0146164 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.475215 electrons x Angstroem Tr[quadrupol] -14418.572535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006607 eV added-field ion interaction -29.526246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20473E+00 rms(broyden)= 0.20473E+00 rms(prec ) = 0.21143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2081 22.4727 2.5537 2.1503 2.1503 2.1796 1.5014 1.5014 1.2590 1.2590 1.1304 1.1304 0.7933 0.7933 0.5503 0.5503 0.6705 0.6705 0.6305 0.6305 0.5225 0.4374 0.4374 0.4087 0.2006 0.2006 0.1287 0.3370 0.3370 0.2999 0.2999 0.2804 0.1594 0.1688 0.1688 0.1713 0.1981 0.1883 0.2707 0.2308 0.2333 0.2404 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.11942936 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402777.37488728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50725488 PAW double counting = 61820.42900263 -60199.14697426 entropy T*S EENTRO = -0.00020227 eigenvalues EBANDS = -2351.41108583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38344176 eV energy without entropy = -416.38323948 energy(sigma->0) = -416.38337433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11933 total energy-change (2. order) :-0.8531815E-01 (-0.7341693E-03) number of electron 674.0000009 magnetization 1.0873932 augmentation part 200.2347737 magnetization 0.9171515 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.433984 electrons x Angstroem Tr[quadrupol] -14418.111896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005510 eV added-field ion interaction -25.669588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16514E+00 rms(broyden)= 0.16514E+00 rms(prec ) = 0.17406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2149 22.6671 2.2857 2.2857 2.5636 2.3404 1.5064 1.5064 1.3986 1.3986 1.1194 1.1194 0.8512 0.8512 0.5658 0.5658 0.6713 0.6713 0.6350 0.6350 0.5677 0.4274 0.4274 0.4453 0.4081 0.1629 0.1629 0.3433 0.3433 0.3017 0.3017 0.2798 0.1671 0.1671 0.1679 0.1690 0.1722 0.1882 0.1981 0.2526 0.2307 0.2324 0.2405 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.97718381 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402762.35904362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42514737 PAW double counting = 61823.17456492 -60201.90167514 entropy T*S EENTRO = -0.00051238 eigenvalues EBANDS = -2370.27844588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46875991 eV energy without entropy = -416.46824753 energy(sigma->0) = -416.46858912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12359 total energy-change (2. order) :-0.1115661E+00 (-0.9543072E-03) number of electron 674.0000009 magnetization 0.9990437 augmentation part 200.2447001 magnetization 0.8637767 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.385689 electrons x Angstroem Tr[quadrupol] -14417.352986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004352 eV added-field ion interaction -22.813006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12310E+00 rms(broyden)= 0.12310E+00 rms(prec ) = 0.13544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 22.7759 2.4222 2.4222 2.5471 2.5471 1.5329 1.5329 1.6336 1.6336 1.1918 1.1918 0.7958 0.7958 0.5758 0.5758 0.7779 0.7779 0.6792 0.6792 0.5902 0.5902 0.4527 0.4527 0.4061 0.3462 0.3462 0.1704 0.1704 0.3044 0.2987 0.2987 0.2791 0.1647 0.1647 0.1681 0.1689 0.1875 0.1980 0.2306 0.2324 0.2400 0.2496 0.2468 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.83492394 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402743.39881129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30950585 PAW double counting = 61825.06861121 -60203.76861184 entropy T*S EENTRO = -0.00031890 eigenvalues EBANDS = -2392.11964597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58032598 eV energy without entropy = -416.58000708 energy(sigma->0) = -416.58021968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13043 total energy-change (2. order) :-0.1310697E+00 (-0.1117949E-02) number of electron 674.0000009 magnetization 0.9965499 augmentation part 200.2500440 magnetization 0.8697154 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.334462 electrons x Angstroem Tr[quadrupol] -14416.380046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003273 eV added-field ion interaction -18.785119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90073E-01 rms(broyden)= 0.90070E-01 rms(prec ) = 0.10741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 15.3271 2.7250 2.7250 2.3522 2.3522 1.8206 1.3901 1.3901 1.1381 1.1381 1.0666 0.6711 0.6711 0.7859 0.7159 0.7159 0.6316 0.5307 0.5307 0.4536 0.4536 0.1296 0.1296 0.3361 0.3361 0.3261 0.1667 0.1725 0.1725 0.1699 0.1969 0.2086 0.2086 0.2988 0.2988 0.2844 0.2570 0.2279 0.2405 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.86388977 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402720.59330208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16937816 PAW double counting = 61827.26180617 -60205.92230672 entropy T*S EENTRO = 0.00005340 eigenvalues EBANDS = -2418.98493543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71139571 eV energy without entropy = -416.71144911 energy(sigma->0) = -416.71141351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11939 total energy-change (2. order) :-0.7592411E-01 (-0.5418156E-03) number of electron 674.0000009 magnetization 0.8866705 augmentation part 200.2491296 magnetization 0.7526032 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.303097 electrons x Angstroem Tr[quadrupol] -14415.676119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002688 eV added-field ion interaction -16.119156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73551E-01 rms(broyden)= 0.73550E-01 rms(prec ) = 0.89920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1083 15.4739 2.3385 2.3385 2.7329 2.7329 2.4978 1.3811 1.3811 1.1385 1.1385 0.9702 0.9702 0.6855 0.6855 0.7166 0.7166 0.7039 0.5303 0.5303 0.5359 0.4813 0.1239 0.1239 0.3756 0.3292 0.3292 0.3238 0.1665 0.1707 0.1707 0.1700 0.2978 0.2913 0.1980 0.2259 0.2259 0.2763 0.2227 0.2574 0.2406 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.53043777 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402705.69755453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06798737 PAW double counting = 61831.88208518 -60210.54193192 entropy T*S EENTRO = 0.00016138 eigenvalues EBANDS = -2436.52252608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78731982 eV energy without entropy = -416.78748120 energy(sigma->0) = -416.78737361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11701 total energy-change (2. order) :-0.6398580E-01 (-0.3248141E-03) number of electron 674.0000009 magnetization 0.6375320 augmentation part 200.2482347 magnetization 0.5194998 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.286420 electrons x Angstroem Tr[quadrupol] -14415.153837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002400 eV added-field ion interaction -14.377685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68030E-01 rms(broyden)= 0.68029E-01 rms(prec ) = 0.79962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 15.7637 3.3732 2.3477 2.3477 2.5797 2.5797 1.3823 1.3823 1.1188 1.1188 1.0665 1.0665 0.6772 0.6772 0.7502 0.7502 0.7474 0.5515 0.5294 0.5294 0.4934 0.4407 0.1205 0.1205 0.3417 0.3417 0.3320 0.3095 0.1658 0.1696 0.1696 0.1701 0.2972 0.1983 0.2892 0.2287 0.2287 0.2729 0.2237 0.2560 0.2403 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.27219683 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402695.08945007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98111886 PAW double counting = 61835.53466639 -60214.20594786 entropy T*S EENTRO = 0.00007980 eigenvalues EBANDS = -2448.83799059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85130562 eV energy without entropy = -416.85138543 energy(sigma->0) = -416.85133223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11966 total energy-change (2. order) :-0.5363752E-01 (-0.3494477E-03) number of electron 674.0000009 magnetization 0.3670455 augmentation part 200.2483383 magnetization 0.2947387 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.279510 electrons x Angstroem Tr[quadrupol] -14414.784612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002286 eV added-field ion interaction -13.196862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64965E-01 rms(broyden)= 0.64964E-01 rms(prec ) = 0.75438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1386 16.1527 3.6840 2.7702 2.7702 2.3398 2.3398 1.3888 1.3888 1.2824 1.1449 1.1449 1.0033 0.6803 0.6803 0.7867 0.7867 0.7963 0.6010 0.6010 0.5347 0.5347 0.4931 0.1259 0.1259 0.3819 0.3323 0.3323 0.3267 0.3078 0.1657 0.1696 0.1696 0.1701 0.2900 0.2883 0.1980 0.2268 0.2268 0.2187 0.2402 0.2402 0.2558 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.45313435 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402687.42970754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90794571 PAW double counting = 61837.54204520 -60216.22630584 entropy T*S EENTRO = -0.00005053 eigenvalues EBANDS = -2457.64602551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90494314 eV energy without entropy = -416.90489261 energy(sigma->0) = -416.90492630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13261 total energy-change (2. order) :-0.6544544E-01 (-0.9655871E-03) number of electron 674.0000009 magnetization -0.0525358 augmentation part 200.2474081 magnetization -0.0823361 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.268532 electrons x Angstroem Tr[quadrupol] -14414.321584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002110 eV added-field ion interaction -11.877334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69268E-01 rms(broyden)= 0.69267E-01 rms(prec ) = 0.79209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 16.9294 4.0370 3.0553 3.0553 2.3574 2.3574 1.3778 1.3778 1.6393 1.1458 1.1458 0.9855 0.9855 0.6754 0.6754 0.7629 0.7629 0.6885 0.6885 0.5225 0.5225 0.5277 0.4986 0.1282 0.1282 0.3688 0.3295 0.3295 0.3190 0.3110 0.1655 0.1699 0.1699 0.1704 0.2900 0.2838 0.1981 0.2221 0.2221 0.2208 0.2407 0.2407 0.2581 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.77283781 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402678.23598725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83704820 PAW double counting = 61837.70471701 -60216.37844416 entropy T*S EENTRO = -0.00017104 eigenvalues EBANDS = -2468.16441017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97038859 eV energy without entropy = -416.97021754 energy(sigma->0) = -416.97033157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12954 total energy-change (2. order) :-0.4963481E-01 (-0.6164436E-03) number of electron 674.0000009 magnetization -0.2267271 augmentation part 200.2471102 magnetization -0.1805913 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.279059 electrons x Angstroem Tr[quadrupol] -14414.164833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002278 eV added-field ion interaction -10.677756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70983E-01 rms(broyden)= 0.70982E-01 rms(prec ) = 0.79640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 12.6532 4.2227 2.0056 2.0056 2.2633 2.2161 2.2161 1.4155 1.4155 1.0183 1.0183 0.6962 0.6962 0.8517 0.8517 0.7971 0.6044 0.6044 0.5143 0.5143 0.4170 0.1306 0.1306 0.3417 0.3417 0.3375 0.3163 0.1658 0.1697 0.1697 0.1704 0.2254 0.2254 0.2168 0.2921 0.2788 0.2406 0.2406 0.2569 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.97224687 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402674.46353685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76324969 PAW double counting = 61834.10375281 -60212.76727814 entropy T*S EENTRO = -0.00020004 eigenvalues EBANDS = -2473.12227875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02002340 eV energy without entropy = -417.01982336 energy(sigma->0) = -417.01995672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11816 total energy-change (2. order) :-0.2088617E-01 (-0.2556148E-03) number of electron 674.0000009 magnetization -0.1192109 augmentation part 200.2445921 magnetization -0.0457149 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.307056 electrons x Angstroem Tr[quadrupol] -14414.384640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002758 eV added-field ion interaction -10.832871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66070E-01 rms(broyden)= 0.66069E-01 rms(prec ) = 0.73821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 12.6328 5.1807 2.7033 1.9971 1.9971 2.1604 2.1604 1.4617 1.4617 1.0270 1.0270 0.6943 0.6943 0.8728 0.8728 0.8067 0.5940 0.5940 0.5825 0.5431 0.4979 0.1315 0.1315 0.3824 0.3458 0.3458 0.3343 0.1655 0.1699 0.1699 0.1705 0.2177 0.2177 0.2178 0.2909 0.3006 0.2430 0.2430 0.2719 0.2499 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.81665223 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402679.39074321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72128620 PAW double counting = 61828.81661456 -60207.47409409 entropy T*S EENTRO = -0.00009658 eigenvalues EBANDS = -2468.02454968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04090956 eV energy without entropy = -417.04081298 energy(sigma->0) = -417.04087737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11515 total energy-change (2. order) :-0.1636550E-01 (-0.1881197E-03) number of electron 674.0000009 magnetization -0.0537543 augmentation part 200.2382910 magnetization -0.0128752 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.326470 electrons x Angstroem Tr[quadrupol] -14414.432281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003118 eV added-field ion interaction -12.491866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58221E-01 rms(broyden)= 0.58220E-01 rms(prec ) = 0.65547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 12.5953 6.1188 2.7675 2.2182 2.2182 1.9928 1.9928 1.4917 1.4917 1.0439 1.0439 0.7056 0.7056 0.9087 0.9087 0.8689 0.6057 0.6057 0.6173 0.5299 0.5299 0.1295 0.1295 0.4290 0.3457 0.3457 0.3567 0.3316 0.1660 0.1701 0.1701 0.1703 0.2984 0.2150 0.2150 0.2179 0.2818 0.2436 0.2436 0.2693 0.2498 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.15729764 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402683.54985875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69391117 PAW double counting = 61825.95795215 -60204.59304986 entropy T*S EENTRO = -0.00008161 eigenvalues EBANDS = -2462.21746681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05727507 eV energy without entropy = -417.05719346 energy(sigma->0) = -417.05724787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11453 total energy-change (2. order) :-0.1989863E-01 (-0.1663489E-03) number of electron 674.0000009 magnetization -0.0218016 augmentation part 200.2340594 magnetization -0.0004965 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.346279 electrons x Angstroem Tr[quadrupol] -14414.442422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003508 eV added-field ion interaction -15.316138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50077E-01 rms(broyden)= 0.50076E-01 rms(prec ) = 0.57300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 12.5520 6.9741 2.7390 1.9968 1.9968 2.2322 2.2322 1.4865 1.4865 1.2640 0.9501 0.9501 0.9006 0.9006 0.7211 0.7211 0.6160 0.6160 0.6193 0.6193 0.5427 0.4884 0.1288 0.1288 0.3767 0.3462 0.3462 0.3369 0.1662 0.1699 0.1699 0.1704 0.3057 0.2262 0.2262 0.2149 0.2924 0.2793 0.2384 0.2384 0.2423 0.2551 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.33263528 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402687.69093037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66257106 PAW double counting = 61823.47988195 -60202.10144222 entropy T*S EENTRO = -0.00005519 eigenvalues EBANDS = -2455.25385522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07717370 eV energy without entropy = -417.07711850 energy(sigma->0) = -417.07715530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10599 total energy-change (2. order) :-0.2533436E-01 (-0.6461016E-04) number of electron 674.0000009 magnetization -0.0135130 augmentation part 200.2315918 magnetization 0.0002178 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.356915 electrons x Angstroem Tr[quadrupol] -14414.264377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003727 eV added-field ion interaction -20.046164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44389E-01 rms(broyden)= 0.44388E-01 rms(prec ) = 0.51795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1446 12.6329 7.7866 2.7371 2.2962 2.2962 1.7422 1.7422 1.6069 1.6069 1.2614 0.7767 0.7767 0.9799 0.9799 0.9741 0.8932 0.7025 0.7025 0.6465 0.5965 0.5965 0.4871 0.4871 0.1253 0.1253 0.3726 0.3236 0.3236 0.3311 0.1664 0.1698 0.1698 0.1702 0.2146 0.2254 0.2254 0.2935 0.2935 0.2344 0.2485 0.2485 0.2794 0.2574 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.60239026 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402689.37631626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63305805 PAW double counting = 61823.32694007 -60201.94797106 entropy T*S EENTRO = -0.00004245 eigenvalues EBANDS = -2448.83458769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10250806 eV energy without entropy = -417.10246561 energy(sigma->0) = -417.10249391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) :-0.2342433E-01 (-0.4456982E-04) number of electron 674.0000009 magnetization -0.0256499 augmentation part 200.2309512 magnetization -0.0137230 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.363446 electrons x Angstroem Tr[quadrupol] -14413.698851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003864 eV added-field ion interaction -31.256828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41338E-01 rms(broyden)= 0.41338E-01 rms(prec ) = 0.48980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 9.2870 3.7946 2.6714 2.6714 2.1870 2.1870 1.3920 1.3920 1.3338 1.3338 0.7484 0.7484 0.9423 0.7793 0.7793 0.7556 0.7556 0.6227 0.5079 0.5079 0.5284 0.1080 0.1080 0.3984 0.3322 0.3322 0.3519 0.1676 0.1701 0.1713 0.1950 0.3007 0.2773 0.2773 0.2293 0.2293 0.2543 0.2543 0.2555 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.39158895 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402689.53944729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60922090 PAW double counting = 61824.54176375 -60203.16736759 entropy T*S EENTRO = -0.00003381 eigenvalues EBANDS = -2437.45567832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12593239 eV energy without entropy = -417.12589858 energy(sigma->0) = -417.12592112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.1113999E-01 (-0.2441801E-04) number of electron 674.0000009 magnetization -0.0313304 augmentation part 200.2299730 magnetization -0.0187888 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.374378 electrons x Angstroem Tr[quadrupol] -14413.475645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004100 eV added-field ion interaction -37.781979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39987E-01 rms(broyden)= 0.39987E-01 rms(prec ) = 0.47859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 10.2629 3.7934 2.6670 2.6670 2.1650 2.1650 1.3747 1.3747 1.3510 1.3510 0.7660 0.7660 1.0081 0.9257 0.9257 0.6907 0.6907 0.6265 0.4655 0.4655 0.5710 0.5289 0.1078 0.1078 0.3886 0.3583 0.3583 0.1678 0.1699 0.1730 0.1925 0.1925 0.3119 0.2936 0.2253 0.2786 0.2495 0.2495 0.2512 0.2512 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.86620190 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402691.78025586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59789417 PAW double counting = 61825.42483253 -60204.05575668 entropy T*S EENTRO = -0.00000475 eigenvalues EBANDS = -2428.68400471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13707238 eV energy without entropy = -417.13706762 energy(sigma->0) = -417.13707079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9646 total energy-change (2. order) :-0.2808123E-02 (-0.1095450E-04) number of electron 674.0000009 magnetization -0.0312719 augmentation part 200.2289833 magnetization -0.0183433 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.382239 electrons x Angstroem Tr[quadrupol] -14413.390607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004274 eV added-field ion interaction -40.856251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39115E-01 rms(broyden)= 0.39115E-01 rms(prec ) = 0.46823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0404 11.0695 3.7556 2.6513 2.6513 2.1159 2.1159 1.3208 1.3208 1.7405 1.1977 1.1977 0.7727 0.7727 0.9996 0.9996 0.6688 0.6688 0.5165 0.5165 0.6684 0.6219 0.5284 0.1108 0.1108 0.3907 0.3610 0.3610 0.1897 0.1897 0.1678 0.1699 0.1772 0.1772 0.3171 0.2976 0.2852 0.2838 0.2327 0.2351 0.2589 0.2589 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.79175579 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402693.35515785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59336848 PAW double counting = 61825.92222507 -60204.55677795 entropy T*S EENTRO = 0.00002490 eigenvalues EBANDS = -2424.02933994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13988050 eV energy without entropy = -417.13990540 energy(sigma->0) = -417.13988880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10287 total energy-change (2. order) : 0.5598088E-03 (-0.2066280E-04) number of electron 674.0000009 magnetization -0.0051878 augmentation part 200.2272035 magnetization 0.0064193 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.394586 electrons x Angstroem Tr[quadrupol] -14413.460357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004555 eV added-field ion interaction -42.175894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37298E-01 rms(broyden)= 0.37298E-01 rms(prec ) = 0.44699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 11.3951 3.8117 2.7019 2.7019 2.0270 2.0270 1.8976 1.2931 1.2931 1.3112 1.3112 0.7823 0.7823 0.9769 0.9769 0.6739 0.6739 0.7129 0.5557 0.5557 0.6233 0.5485 0.1129 0.1129 0.4104 0.3687 0.3687 0.3513 0.3173 0.3005 0.2817 0.2739 0.2644 0.2512 0.2479 0.2303 0.1974 0.1974 0.1787 0.1787 0.1700 0.1663 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.47183241 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402696.39017892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59088927 PAW double counting = 61825.72856104 -60204.36449559 entropy T*S EENTRO = 0.00001868 eigenvalues EBANDS = -2419.66996860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13932069 eV energy without entropy = -417.13933937 energy(sigma->0) = -417.13932692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9505 total energy-change (2. order) : 0.1343395E-02 (-0.1406666E-04) number of electron 674.0000009 magnetization -0.0101712 augmentation part 200.2251743 magnetization -0.0044348 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.404398 electrons x Angstroem Tr[quadrupol] -14413.522490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004784 eV added-field ion interaction -43.224727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35974E-01 rms(broyden)= 0.35974E-01 rms(prec ) = 0.43027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0451 11.8980 3.8338 2.6678 2.6678 2.0621 2.0621 2.0179 1.2745 1.2745 1.2447 1.2447 0.8143 0.8143 1.0235 1.0235 0.7020 0.7020 0.7524 0.5558 0.5558 0.6349 0.6190 0.5024 0.1068 0.1068 0.3892 0.3670 0.3590 0.3489 0.3101 0.2840 0.2811 0.2678 0.2508 0.2508 0.2374 0.2228 0.2180 0.1894 0.1703 0.1703 0.1659 0.1698 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.42276972 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402699.01815544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59049762 PAW double counting = 61825.59360257 -60204.22838035 entropy T*S EENTRO = 0.00004358 eigenvalues EBANDS = -2415.99237601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13797730 eV energy without entropy = -417.13802087 energy(sigma->0) = -417.13799182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7843 total energy-change (2. order) : 0.5208136E-03 (-0.4233584E-05) number of electron 674.0000009 magnetization -0.0505877 augmentation part 200.2243802 magnetization -0.0436356 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.410350 electrons x Angstroem Tr[quadrupol] -14413.626761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004926 eV added-field ion interaction -42.636540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35436E-01 rms(broyden)= 0.35436E-01 rms(prec ) = 0.42371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 11.3489 3.6224 2.3567 1.9867 1.9867 1.7083 1.7083 1.0839 1.0839 1.2227 1.0325 1.0325 0.8263 0.1277 0.1277 0.6477 0.5829 0.5829 0.5742 0.5742 0.5286 0.5286 0.4878 0.1127 0.3987 0.3787 0.1693 0.1693 0.1693 0.1665 0.3332 0.3332 0.2306 0.2340 0.2849 0.2849 0.2733 0.2502 0.2653 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.01081545 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402700.62838191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58972376 PAW double counting = 61825.28930046 -60203.92353684 entropy T*S EENTRO = 0.00004837 eigenvalues EBANDS = -2414.96944678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13745648 eV energy without entropy = -417.13750485 energy(sigma->0) = -417.13747260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) :-0.2349331E-02 (-0.2431856E-04) number of electron 674.0000009 magnetization -0.0629866 augmentation part 200.2271002 magnetization -0.0465810 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.398100 electrons x Angstroem Tr[quadrupol] -14413.538291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004636 eV added-field ion interaction -41.363795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37746E-01 rms(broyden)= 0.37746E-01 rms(prec ) = 0.45070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 11.4478 3.6942 2.3572 2.0643 2.0643 1.7259 1.7259 1.1059 1.1059 1.2495 1.0392 1.0392 0.8177 0.1571 0.1571 0.6184 0.5715 0.5715 0.5524 0.5524 0.5786 0.5786 0.5207 0.4077 0.1168 0.3755 0.3395 0.3336 0.1843 0.1640 0.1684 0.1684 0.1691 0.2899 0.2899 0.2841 0.2343 0.2640 0.2463 0.2503 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.28385050 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402697.21623072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59033701 PAW double counting = 61825.50604172 -60204.14187390 entropy T*S EENTRO = 0.00005048 eigenvalues EBANDS = -2419.65600192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13980581 eV energy without entropy = -417.13985629 energy(sigma->0) = -417.13982264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9201 total energy-change (2. order) : 0.1894389E-02 (-0.1824297E-04) number of electron 674.0000009 magnetization -0.0658684 augmentation part 200.2246838 magnetization -0.0457923 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.413217 electrons x Angstroem Tr[quadrupol] -14413.774909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004995 eV added-field ion interaction -40.468732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35947E-01 rms(broyden)= 0.35947E-01 rms(prec ) = 0.42819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0036 11.8694 3.6958 2.4796 2.0756 2.0756 1.7578 1.7578 1.0709 1.0709 1.2391 1.1341 1.1341 0.8170 0.8170 0.6421 0.6421 0.2522 0.2522 0.6377 0.4750 0.4750 0.5491 0.5118 0.1020 0.4098 0.3768 0.1480 0.3381 0.3328 0.1870 0.1799 0.1647 0.1695 0.1675 0.3088 0.2868 0.2868 0.2354 0.2693 0.2463 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.17855420 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402701.34682505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58762993 PAW double counting = 61825.15432721 -60203.79045800 entropy T*S EENTRO = 0.00005455 eigenvalues EBANDS = -2416.41521529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13791142 eV energy without entropy = -417.13796597 energy(sigma->0) = -417.13792961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10237 total energy-change (2. order) : 0.2288452E-02 (-0.2558638E-04) number of electron 674.0000009 magnetization -0.0644322 augmentation part 200.2221885 magnetization -0.0434733 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.428535 electrons x Angstroem Tr[quadrupol] -14414.015001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005372 eV added-field ion interaction -39.411683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34664E-01 rms(broyden)= 0.34664E-01 rms(prec ) = 0.40880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0107 12.0491 3.6589 2.4791 2.3881 2.3881 1.7153 1.5665 1.5665 0.9759 0.9759 1.3016 1.1006 0.9387 0.4304 0.4304 0.7147 0.6409 0.6409 0.6283 0.6283 0.4620 0.4620 0.4149 0.4004 0.1098 0.3712 0.3474 0.3201 0.3201 0.1662 0.1662 0.1659 0.1695 0.1695 0.1904 0.1799 0.2863 0.2842 0.2701 0.2349 0.2540 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.23522565 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402705.40773944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58578598 PAW double counting = 61824.32359691 -60202.95772005 entropy T*S EENTRO = 0.00007424 eigenvalues EBANDS = -2413.40886728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13562297 eV energy without entropy = -417.13569722 energy(sigma->0) = -417.13564772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) : 0.3482580E-02 (-0.2918154E-04) number of electron 674.0000009 magnetization -0.0627248 augmentation part 200.2188428 magnetization -0.0413497 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.448679 electrons x Angstroem Tr[quadrupol] -14414.384762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005889 eV added-field ion interaction -37.248308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33162E-01 rms(broyden)= 0.33162E-01 rms(prec ) = 0.38562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0288 12.0786 3.3179 3.3179 2.5555 2.0097 2.0097 1.8200 1.8200 1.3107 0.7161 0.7161 1.1342 0.9966 0.6661 0.6661 0.7916 0.6730 0.6730 0.5868 0.5868 0.6203 0.6002 0.0747 0.0747 0.4757 0.4137 0.3717 0.1673 0.1673 0.1696 0.1808 0.1881 0.1966 0.3406 0.3338 0.3094 0.3094 0.2349 0.2866 0.2825 0.2699 0.2457 0.2511 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.39808380 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402710.98278319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58534256 PAW double counting = 61823.37225455 -60202.00464416 entropy T*S EENTRO = 0.00008592 eigenvalues EBANDS = -2409.99450089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13214039 eV energy without entropy = -417.13222631 energy(sigma->0) = -417.13216903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7530 total energy-change (2. order) : 0.1235139E-02 (-0.3916149E-05) number of electron 674.0000009 magnetization -0.0573242 augmentation part 200.2178098 magnetization -0.0363896 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.454977 electrons x Angstroem Tr[quadrupol] -14414.513073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006056 eV added-field ion interaction -36.413658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32371E-01 rms(broyden)= 0.32371E-01 rms(prec ) = 0.37659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 11.0673 2.8923 2.2726 2.2726 1.9385 1.7180 0.7581 0.7581 1.3955 1.3233 1.2110 0.9002 0.7487 0.7487 0.8062 0.6892 0.6892 0.4771 0.4771 0.5588 0.4478 0.4302 0.1112 0.3687 0.1651 0.1683 0.1727 0.1727 0.1860 0.3176 0.3176 0.3324 0.3037 0.2839 0.2839 0.2392 0.2475 0.2555 0.2555 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.23256763 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402712.81998698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58520191 PAW double counting = 61823.00373316 -60201.63570747 entropy T*S EENTRO = 0.00009787 eigenvalues EBANDS = -2408.99083239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13090525 eV energy without entropy = -417.13100312 energy(sigma->0) = -417.13093788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15869 total energy-change (2. order) : 0.3867620E-01 (-0.6851025E-03) number of electron 674.0000009 magnetization -0.0368035 augmentation part 200.2058897 magnetization -0.0231456 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.514611 electrons x Angstroem Tr[quadrupol] -14415.480174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007747 eV added-field ion interaction -33.509387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28699E-01 rms(broyden)= 0.28696E-01 rms(prec ) = 0.31337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 11.5008 2.9523 2.2663 2.2663 1.9596 1.8216 0.7253 0.7253 1.4122 1.4122 1.2864 0.9110 0.8893 0.7042 0.7042 0.7490 0.7490 0.5108 0.5108 0.6308 0.5516 0.4789 0.0747 0.4137 0.3686 0.3304 0.3304 0.1738 0.1720 0.1662 0.1680 0.1863 0.3298 0.3132 0.2899 0.2772 0.2653 0.2389 0.2549 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.13514757 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402730.12235743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61285376 PAW double counting = 61819.10298605 -60197.73487353 entropy T*S EENTRO = 0.00010565 eigenvalues EBANDS = -2394.58011214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09222905 eV energy without entropy = -417.09233471 energy(sigma->0) = -417.09226427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13703 total energy-change (2. order) :-0.7193657E-02 (-0.1560235E-03) number of electron 674.0000009 magnetization -0.0302913 augmentation part 200.1988393 magnetization -0.0221798 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.548814 electrons x Angstroem Tr[quadrupol] -14416.120735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008811 eV added-field ion interaction -29.186767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19833E-01 rms(broyden)= 0.19829E-01 rms(prec ) = 0.21561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 11.8245 3.0179 2.2486 2.2486 2.0474 1.9690 1.5573 1.5573 0.7360 0.7360 1.2914 0.9741 0.9025 0.7614 0.7614 0.6738 0.6738 0.5212 0.5212 0.6458 0.5960 0.0732 0.4646 0.3947 0.3947 0.3686 0.1662 0.1678 0.1720 0.1740 0.1836 0.3442 0.3254 0.3131 0.2389 0.2455 0.2455 0.2904 0.2615 0.2685 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.45670261 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402739.06720915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59366389 PAW double counting = 61817.67225789 -60196.30129263 entropy T*S EENTRO = 0.00019307 eigenvalues EBANDS = -2389.94775940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09942271 eV energy without entropy = -417.09961578 energy(sigma->0) = -417.09948707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12234 total energy-change (2. order) :-0.5391349E-02 (-0.6626963E-04) number of electron 674.0000009 magnetization -0.0212223 augmentation part 200.1929230 magnetization -0.0147831 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.575045 electrons x Angstroem Tr[quadrupol] -14415.611085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009674 eV added-field ion interaction -46.023152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13205E-01 rms(broyden)= 0.13202E-01 rms(prec ) = 0.14336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9949 11.9087 3.0361 2.2296 2.0566 2.0566 1.9941 1.6618 1.6618 1.3315 0.7046 0.7046 0.9728 0.8995 0.7595 0.7595 0.6522 0.6522 0.5947 0.5947 0.6916 0.6540 0.5965 0.0793 0.4708 0.4181 0.1661 0.1686 0.1719 0.1744 0.1801 0.3681 0.3374 0.3374 0.3281 0.3011 0.3011 0.2359 0.2456 0.2456 0.2769 0.2769 0.2668 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.61945563 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402746.14174257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58241953 PAW double counting = 61817.03640354 -60195.66507083 entropy T*S EENTRO = 0.00025084 eigenvalues EBANDS = -2366.03055121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10481406 eV energy without entropy = -417.10506490 energy(sigma->0) = -417.10489767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) :-0.3863208E-02 (-0.2351359E-04) number of electron 674.0000009 magnetization -0.0121408 augmentation part 200.1889995 magnetization -0.0069137 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.588576 electrons x Angstroem Tr[quadrupol] -14415.369741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010134 eV added-field ion interaction -54.130388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78479E-02 rms(broyden)= 0.78451E-02 rms(prec ) = 0.84322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 11.9297 3.0418 2.6874 2.0427 1.7456 1.7456 1.8051 1.8051 1.3255 0.6298 0.6298 0.9327 0.9327 1.0158 0.9176 0.7523 0.7523 0.7369 0.5574 0.5574 0.6622 0.6064 0.4999 0.0785 0.4272 0.3889 0.3889 0.3649 0.3649 0.1794 0.1660 0.1683 0.1743 0.1710 0.3292 0.3075 0.2319 0.2447 0.2447 0.2588 0.2588 0.2672 0.2773 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.51175860 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402749.73699467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57406563 PAW double counting = 61816.73126631 -60195.35682909 entropy T*S EENTRO = 0.00029293 eigenvalues EBANDS = -2354.32625800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10867727 eV energy without entropy = -417.10897020 energy(sigma->0) = -417.10877491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7908 total energy-change (2. order) :-0.3465448E-02 (-0.5546023E-05) number of electron 674.0000009 magnetization -0.0061194 augmentation part 200.1887312 magnetization -0.0021931 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.586613 electrons x Angstroem Tr[quadrupol] -14415.246532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010067 eV added-field ion interaction -55.700114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54350E-02 rms(broyden)= 0.54344E-02 rms(prec ) = 0.60363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0275 11.1731 3.2624 2.8772 2.2342 2.2342 1.9372 1.5331 0.5389 0.5389 1.2994 1.1877 1.0333 0.8895 0.8895 0.7432 0.7432 0.7942 0.6705 0.5985 0.5379 0.0639 0.4136 0.4136 0.3867 0.1663 0.1690 0.1727 0.1808 0.3625 0.3314 0.3314 0.2360 0.2765 0.2765 0.2475 0.2905 0.2674 0.2674 0.2747 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.94210021 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402748.85588776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56660587 PAW double counting = 61817.19260687 -60195.81446060 entropy T*S EENTRO = 0.00027990 eigenvalues EBANDS = -2353.63740822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11214272 eV energy without entropy = -417.11242262 energy(sigma->0) = -417.11223602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8171 total energy-change (2. order) :-0.2900045E-02 (-0.5853636E-05) number of electron 674.0000009 magnetization -0.0032666 augmentation part 200.1885385 magnetization -0.0008837 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.585403 electrons x Angstroem Tr[quadrupol] -14415.233691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010026 eV added-field ion interaction -55.585277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42986E-02 rms(broyden)= 0.42982E-02 rms(prec ) = 0.48736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0278 11.2095 3.3256 3.3256 2.1909 2.1909 1.9373 1.5592 1.3021 1.1804 0.5554 0.5554 1.0156 1.0156 0.8728 0.7544 0.7544 0.7634 0.6700 0.5645 0.5645 0.0655 0.5169 0.4040 0.4040 0.3947 0.1663 0.1689 0.1722 0.1804 0.3320 0.3320 0.3106 0.2360 0.2745 0.2745 0.2475 0.2883 0.2684 0.2684 0.2715 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.05697864 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402748.33783551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55963994 PAW double counting = 61817.58719374 -60196.20574876 entropy T*S EENTRO = 0.00028438 eigenvalues EBANDS = -2354.26957620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11504276 eV energy without entropy = -417.11532714 energy(sigma->0) = -417.11513755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6822 total energy-change (2. order) :-0.3261131E-03 (-0.1671583E-05) number of electron 674.0000009 magnetization -0.0013462 augmentation part 200.1875538 magnetization 0.0002897 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.588796 electrons x Angstroem Tr[quadrupol] -14415.350613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010142 eV added-field ion interaction -54.150681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32404E-02 rms(broyden)= 0.32398E-02 rms(prec ) = 0.36328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0319 11.3011 3.6234 3.6234 2.1834 2.1834 1.9427 1.5861 1.2969 1.2058 0.5493 0.5493 1.0527 1.0527 0.8766 0.7727 0.7727 0.7362 0.6650 0.6179 0.6179 0.5386 0.0659 0.4154 0.4154 0.3883 0.1686 0.1663 0.1722 0.1797 0.3330 0.3295 0.3295 0.2222 0.2762 0.2762 0.2894 0.2458 0.2491 0.2572 0.2644 0.2741 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.49145875 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402749.23825351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55865706 PAW double counting = 61817.56275331 -60196.18120774 entropy T*S EENTRO = 0.00030069 eigenvalues EBANDS = -2354.80309845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11536887 eV energy without entropy = -417.11566956 energy(sigma->0) = -417.11546910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6701 total energy-change (2. order) :-0.3575273E-03 (-0.2017619E-05) number of electron 674.0000009 magnetization 0.0032835 augmentation part 200.1863700 magnetization 0.0043284 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.592686 electrons x Angstroem Tr[quadrupol] -14415.472664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010277 eV added-field ion interaction -52.740067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21836E-02 rms(broyden)= 0.21822E-02 rms(prec ) = 0.23847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0389 11.2887 4.4703 3.4228 2.1924 2.1924 2.0298 1.6366 1.2921 1.2401 0.5374 0.5374 1.0044 0.9298 0.9298 0.7903 0.7903 0.8133 0.8133 0.6750 0.5709 0.5709 0.0659 0.4645 0.3948 0.3948 0.3979 0.1662 0.1684 0.1723 0.1749 0.1839 0.3315 0.3315 0.3057 0.2774 0.2774 0.2362 0.2467 0.2886 0.2568 0.2671 0.2671 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.90193827 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.25038107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55742272 PAW double counting = 61817.40812731 -60196.02599783 entropy T*S EENTRO = 0.00031114 eigenvalues EBANDS = -2355.20116795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11572640 eV energy without entropy = -417.11603754 energy(sigma->0) = -417.11583011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6814 total energy-change (2. order) :-0.5436172E-03 (-0.1798674E-05) number of electron 674.0000009 magnetization 0.0041509 augmentation part 200.1853733 magnetization 0.0043104 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.595217 electrons x Angstroem Tr[quadrupol] -14415.581984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010364 eV added-field ion interaction -51.189376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11207E-02 rms(broyden)= 0.11183E-02 rms(prec ) = 0.11732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0401 11.2485 4.8306 3.1718 2.2192 2.2192 2.0719 1.6455 1.3865 1.2789 0.5152 0.5152 1.0669 1.0669 1.0930 0.7814 0.7814 0.8730 0.7755 0.6776 0.5855 0.5855 0.5268 0.0658 0.4213 0.4213 0.3983 0.3606 0.1661 0.1661 0.1702 0.1727 0.1813 0.3312 0.3312 0.2290 0.2799 0.2799 0.2952 0.2864 0.2466 0.2557 0.2557 0.2670 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.45254072 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.84353920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55568251 PAW double counting = 61817.29860334 -60195.91519628 entropy T*S EENTRO = 0.00033531 eigenvalues EBANDS = -2356.15871742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11627002 eV energy without entropy = -417.11660533 energy(sigma->0) = -417.11638179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5886 total energy-change (2. order) :-0.2833513E-03 (-0.7150745E-06) number of electron 674.0000009 magnetization 0.0040274 augmentation part 200.1860548 magnetization 0.0039385 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.592590 electrons x Angstroem Tr[quadrupol] -14415.649126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010273 eV added-field ion interaction -49.195411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13920E-02 rms(broyden)= 0.13914E-02 rms(prec ) = 0.15959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0336 10.5265 4.7402 2.9635 2.2446 1.6882 1.6882 1.5265 1.5265 1.2550 1.2130 0.8857 0.8318 0.7703 0.7703 0.4065 0.4065 0.6463 0.5928 0.5928 0.0695 0.5320 0.4362 0.4362 0.4181 0.1666 0.1733 0.1689 0.1809 0.3716 0.3500 0.3342 0.2936 0.2936 0.2982 0.2347 0.2780 0.2542 0.2542 0.2617 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.44659722 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.07669525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55535237 PAW double counting = 61817.43366322 -60196.05028365 entropy T*S EENTRO = 0.00032241 eigenvalues EBANDS = -2358.91953070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11655337 eV energy without entropy = -417.11687578 energy(sigma->0) = -417.11666084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4852 total energy-change (2. order) :-0.2329774E-03 (-0.3886895E-06) number of electron 674.0000009 magnetization 0.0055280 augmentation part 200.1856186 magnetization 0.0054703 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.594005 electrons x Angstroem Tr[quadrupol] -14415.661151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010322 eV added-field ion interaction -49.312850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85180E-03 rms(broyden)= 0.85084E-03 rms(prec ) = 0.98640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 10.5258 5.3042 3.2662 2.4038 1.7798 1.7798 1.4055 1.4055 1.4122 1.3229 0.9330 0.9330 0.8225 0.7631 0.6573 0.5981 0.5981 0.5530 0.5530 0.0755 0.3791 0.3791 0.5089 0.4132 0.1666 0.1735 0.1688 0.1808 0.3732 0.3732 0.3502 0.3342 0.2361 0.2765 0.2765 0.2983 0.2859 0.2500 0.2665 0.2651 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.32910909 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.41284396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55466426 PAW double counting = 61817.34243079 -60195.95884497 entropy T*S EENTRO = 0.00032882 eigenvalues EBANDS = -2358.46565139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11678635 eV energy without entropy = -417.11711517 energy(sigma->0) = -417.11689595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6155 total energy-change (2. order) :-0.2508806E-03 (-0.8033618E-06) number of electron 674.0000009 magnetization 0.0053826 augmentation part 200.1848906 magnetization 0.0050326 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.596410 electrons x Angstroem Tr[quadrupol] -14415.771332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010406 eV added-field ion interaction -47.733088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36163E-03 rms(broyden)= 0.35745E-03 rms(prec ) = 0.39910E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0765 10.5200 6.2285 3.3255 2.3941 2.0484 1.7847 1.4781 1.4781 1.4803 1.2960 0.9695 0.8741 0.8189 0.8189 0.7413 0.6651 0.6211 0.3736 0.3736 0.5842 0.5384 0.0773 0.4562 0.4562 0.4034 0.3717 0.1723 0.1665 0.1683 0.1807 0.3504 0.3341 0.2189 0.2994 0.2926 0.2926 0.2850 0.2470 0.2470 0.2688 0.2567 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.90878697 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.98958607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55401054 PAW double counting = 61817.26278206 -60195.87897996 entropy T*S EENTRO = 0.00034297 eigenvalues EBANDS = -2359.46841476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11703723 eV energy without entropy = -417.11738020 energy(sigma->0) = -417.11715155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4934 total energy-change (2. order) :-0.1906219E-03 (-0.3103635E-06) number of electron 674.0000009 magnetization 0.0049763 augmentation part 200.1847663 magnetization 0.0045465 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.596747 electrons x Angstroem Tr[quadrupol] -14415.863565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010418 eV added-field ion interaction -45.979625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38529E-03 rms(broyden)= 0.38332E-03 rms(prec ) = 0.43918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0746 10.5623 6.5172 3.2724 2.3427 2.1962 1.7475 1.4628 1.4628 1.4927 1.2952 0.9823 0.9823 0.9368 0.7734 0.7438 0.6798 0.6183 0.6033 0.3714 0.3714 0.5498 0.4762 0.4762 0.0781 0.4341 0.3928 0.3727 0.1727 0.1660 0.1682 0.1805 0.3499 0.2080 0.3345 0.3016 0.3016 0.2430 0.2430 0.2876 0.2770 0.2594 0.2594 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.66223830 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.99445986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55339649 PAW double counting = 61817.24085423 -60195.85690150 entropy T*S EENTRO = 0.00034936 eigenvalues EBANDS = -2361.21672589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11722785 eV energy without entropy = -417.11757721 energy(sigma->0) = -417.11734431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3817 total energy-change (2. order) :-0.6908165E-04 (-0.1051391E-06) number of electron 674.0000009 magnetization 0.0030921 augmentation part 200.1848537 magnetization 0.0026733 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.596400 electrons x Angstroem Tr[quadrupol] -14415.949958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010406 eV added-field ion interaction -44.173464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35060E-03 rms(broyden)= 0.34887E-03 rms(prec ) = 0.38430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0893 10.5647 6.5738 3.5971 2.4905 2.4180 1.6759 1.6759 1.4557 1.4557 1.3685 1.2444 0.9771 0.9546 0.8217 0.7594 0.6762 0.0778 0.3695 0.3695 0.6141 0.6065 0.5178 0.5178 0.5213 0.5213 0.4116 0.1804 0.1714 0.1660 0.1678 0.1957 0.3728 0.3516 0.3412 0.3316 0.2260 0.2994 0.2994 0.2870 0.2767 0.2479 0.2569 0.2569 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.46841194 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.85001687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55321152 PAW double counting = 61817.26290179 -60195.87885963 entropy T*S EENTRO = 0.00034690 eigenvalues EBANDS = -2363.16731360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11729693 eV energy without entropy = -417.11764383 energy(sigma->0) = -417.11741257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4316 total energy-change (2. order) :-0.8024337E-04 (-0.1374575E-06) number of electron 674.0000009 magnetization 0.0021976 augmentation part 200.1849376 magnetization 0.0020402 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.596043 electrons x Angstroem Tr[quadrupol] -14416.037190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010393 eV added-field ion interaction -42.368606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32017E-03 rms(broyden)= 0.31823E-03 rms(prec ) = 0.33885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0016 9.0320 4.4618 2.5774 1.9987 1.8287 1.8287 1.6014 1.6014 1.3007 1.1526 0.9435 0.9435 0.8159 0.8159 0.7518 0.6514 0.6514 0.6652 0.5901 0.5373 0.0657 0.4404 0.3916 0.3916 0.3634 0.1667 0.1667 0.1745 0.1796 0.1940 0.3390 0.2190 0.3156 0.3028 0.2937 0.2789 0.2506 0.2574 0.2590 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.27328217 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.70306563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55310562 PAW double counting = 61817.27148252 -60195.88733213 entropy T*S EENTRO = 0.00034519 eigenvalues EBANDS = -2365.11921593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11737718 eV energy without entropy = -417.11772237 energy(sigma->0) = -417.11749224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3903 total energy-change (2. order) : 0.4307480E-04 (-0.1403206E-06) number of electron 674.0000009 magnetization 0.0018074 augmentation part 200.1852349 magnetization 0.0018032 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.595017 electrons x Angstroem Tr[quadrupol] -14416.118917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010358 eV added-field ion interaction -40.520409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25161E-03 rms(broyden)= 0.24857E-03 rms(prec ) = 0.30264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0095 9.0576 4.4658 3.3765 2.3614 1.8722 1.6165 1.5354 1.5354 1.2908 1.1495 0.9536 0.9536 0.8262 0.8262 0.7464 0.6556 0.6556 0.6680 0.5952 0.5642 0.0614 0.4561 0.3980 0.3980 0.1666 0.1666 0.1741 0.1796 0.1941 0.3730 0.3637 0.3358 0.2185 0.3158 0.2917 0.2843 0.2512 0.2729 0.2570 0.2593 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.12151470 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.43021379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55334419 PAW double counting = 61817.32435100 -60195.94034180 entropy T*S EENTRO = 0.00033657 eigenvalues EBANDS = -2367.24034599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11733410 eV energy without entropy = -417.11767067 energy(sigma->0) = -417.11744629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2968 total energy-change (2. order) :-0.3215199E-04 (-0.2620328E-07) number of electron 674.0000009 magnetization 0.0014671 augmentation part 200.1851896 magnetization 0.0014688 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.595127 electrons x Angstroem Tr[quadrupol] -14416.119656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010361 eV added-field ion interaction -40.527896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17788E-03 rms(broyden)= 0.17449E-03 rms(prec ) = 0.21679E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0384 9.1824 4.4797 4.1070 2.5185 1.9557 1.6206 1.6206 1.6057 1.3255 1.1570 1.1570 1.0510 0.8731 0.8731 0.7930 0.7540 0.6632 0.6032 0.6032 0.5593 0.0652 0.4752 0.4596 0.3977 0.3977 0.1666 0.1662 0.1745 0.1797 0.1924 0.3625 0.2174 0.3422 0.3179 0.3179 0.2913 0.2800 0.2512 0.2563 0.2600 0.2687 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.11402425 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.44063022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55319746 PAW double counting = 61817.30738519 -60195.92329499 entropy T*S EENTRO = 0.00033866 eigenvalues EBANDS = -2367.22240763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11736625 eV energy without entropy = -417.11770491 energy(sigma->0) = -417.11747914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3098 total energy-change (2. order) :-0.1981627E-04 (-0.3331168E-07) number of electron 674.0000009 magnetization 0.0009043 augmentation part 200.1850765 magnetization 0.0008875 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.595517 electrons x Angstroem Tr[quadrupol] -14416.213035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010375 eV added-field ion interaction -38.777643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87796E-04 rms(broyden)= 0.80409E-04 rms(prec ) = 0.88892E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0607 9.1682 5.6065 4.0482 2.7485 2.1304 1.6433 1.3730 1.3730 1.5109 1.2786 1.1954 1.1954 0.9425 0.8356 0.7824 0.7178 0.7178 0.6754 0.0549 0.6043 0.5591 0.5357 0.4643 0.3973 0.3973 0.1665 0.1660 0.1746 0.1774 0.1862 0.3683 0.3654 0.3393 0.2174 0.3160 0.3060 0.2909 0.2800 0.2508 0.2541 0.2601 0.2679 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.86426312 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.52009837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55304496 PAW double counting = 61817.31204676 -60195.92795062 entropy T*S EENTRO = 0.00034092 eigenvalues EBANDS = -2368.89305385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11738607 eV energy without entropy = -417.11772699 energy(sigma->0) = -417.11749971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3033 total energy-change (2. order) :-0.1490407E-04 (-0.2666445E-07) number of electron 674.0000009 magnetization 0.0004399 augmentation part 200.1850824 magnetization 0.0004634 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.595529 electrons x Angstroem Tr[quadrupol] -14416.393080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010375 eV added-field ion interaction -35.224772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91518E-04 rms(broyden)= 0.84726E-04 rms(prec ) = 0.11206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0820 9.2426 6.5266 4.0322 2.7241 2.1971 1.6781 1.3885 1.3885 1.5110 1.3600 1.2087 1.2087 0.9844 0.8957 0.8006 0.8006 0.6960 0.6960 0.6261 0.6261 0.5622 0.0545 0.4645 0.4425 0.4141 0.4141 0.3907 0.3642 0.1838 0.1790 0.1746 0.1664 0.1657 0.2176 0.3351 0.3153 0.3029 0.2893 0.2805 0.2510 0.2536 0.2606 0.2655 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.41713439 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.50240723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55299367 PAW double counting = 61817.33892965 -60195.95482100 entropy T*S EENTRO = 0.00034085 eigenvalues EBANDS = -2372.46359231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11740097 eV energy without entropy = -417.11774182 energy(sigma->0) = -417.11751459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3496 total energy-change (2. order) :-0.1559652E-04 (-0.3972380E-07) number of electron 674.0000009 magnetization 0.0003347 augmentation part 200.1850603 magnetization 0.0004004 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.595740 electrons x Angstroem Tr[quadrupol] -14417.114622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010383 eV added-field ion interaction -21.017626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16500E-03 rms(broyden)= 0.16133E-03 rms(prec ) = 0.23442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 8.8119 6.6040 3.9818 2.4171 2.2079 1.5298 1.5298 1.2910 1.2910 1.2881 0.9306 0.9306 0.9680 0.8535 0.7882 0.7025 0.6437 0.0516 0.5748 0.5427 0.4896 0.4667 0.4108 0.3807 0.1649 0.1670 0.1835 0.1777 0.1783 0.2177 0.3483 0.3346 0.3204 0.2957 0.2957 0.2849 0.2725 0.2645 0.2510 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.62427318 Ewald energy TEWEN = 352709.54338770 -Hartree energ DENC = -402750.50893647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55297070 PAW double counting = 61817.34571059 -60195.96157049 entropy T*S EENTRO = 0.00034075 eigenvalues EBANDS = -2386.66422586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11741657 eV energy without entropy = -417.11775732 energy(sigma->0) = -417.11753015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2841 total energy-change (2. order) :-0.2655921E-05 (-0.1292841E-07) number of electron 674.0000009 magnetization 0.0003347 augmentation part 200.1850603 magnetization 0.0004004 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.595775 electrons x Angstroem Tr[quadrupol] -14417.475329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010384 eV added-field ion interaction -13.908601 eV (added to PSCEN) Free energy of the ion-electron system (eV) 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| 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) -37.69848 E6 (eV) : -19.9310 E8 (eV) : -17.7675 % 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 388344.44957387584.23891************ -487.86296 -176.09460 59.43705 Hartree398686.69361398089.65486************ -304.77564 -120.91180 84.62931 E(xc) -2990.68112 -2991.29642 -3010.12974 -0.70237 -0.21023 -0.11980 Local ************************805044.52710 773.56845 298.92508 -141.24152 n-local 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0.374E+01 -.601E+01 0.688E-04 -.101E-03 0.130E-02 ----------------------------------------------------------------------------------------------- -.535E+02 0.204E+00 -.290E+02 -.256E-12 -.483E-12 -.121E-10 0.535E+02 -.204E+00 0.292E+02 0.259E-03 0.329E-03 -.290E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00379 6.36637 0.01701 0.001345 -0.002496 -0.011118 9.61943 8.76645 0.01354 -0.003105 0.001235 -0.009354 8.23328 6.36687 0.01243 0.000493 -0.000545 -0.015095 6.84536 8.76750 0.01902 -0.000416 0.000274 -0.013576 12.38973 3.96404 0.01797 0.003333 -0.004617 -0.009793 11.00560 1.56208 0.02728 0.002870 -0.003777 -0.006726 9.61946 3.96377 0.01666 0.000859 -0.003287 -0.014277 2.69117 1.56652 0.02260 0.000605 -0.001148 -0.009842 15.16107 8.76637 0.02390 0.001010 -0.001569 -0.013514 13.77293 6.36721 0.01414 0.000744 -0.002933 -0.004883 12.38899 8.76479 0.02090 0.002167 -0.003456 -0.003310 5.45929 6.36669 0.01058 -0.001082 0.001795 -0.012569 8.23216 1.56133 0.02363 0.001853 -0.005533 -0.008243 6.84720 3.96317 0.01401 -0.000381 -0.002341 -0.017357 5.46083 1.56319 0.02737 -0.001268 -0.001405 0.001083 4.07442 3.96379 0.01693 -0.000279 -0.002333 0.000966 12.39021 7.16193 2.31659 0.001707 0.000626 -0.009315 11.00775 4.75966 2.30992 0.002876 0.003732 -0.020831 9.62125 7.16573 2.30848 0.004873 0.001774 -0.022014 13.77782 4.76177 2.30943 0.006203 0.000874 -0.006894 11.00621 9.56251 2.32130 0.004577 0.006359 -0.011915 4.08413 2.36703 2.32800 0.017522 0.011519 0.021761 8.23737 9.56987 2.31032 0.002669 0.008139 -0.014487 12.39897 2.36241 2.32213 0.007569 0.004155 -0.012946 8.23451 4.76108 2.30238 0.002238 -0.002496 -0.021969 6.84666 7.16340 2.30301 0.001532 -0.000915 -0.032469 5.46237 4.76088 2.30439 0.002901 -0.005968 -0.006045 15.16103 7.16088 2.30992 -0.000283 -0.001261 -0.015181 9.62051 2.35881 2.31602 -0.004354 0.005367 -0.020355 13.77514 9.56233 2.32296 -0.000700 0.003241 -0.009336 6.84795 2.36265 2.32015 -0.003610 0.009102 -0.002015 16.54960 9.56128 2.32546 -0.001135 0.008676 -0.019204 5.47144 3.16272 4.58842 0.033628 0.023610 0.055027 4.07284 5.55771 4.55373 -0.000503 0.002603 -0.010190 2.69584 3.15891 4.58388 0.015435 0.004196 -0.007603 12.38883 5.55455 4.56724 0.006057 0.003755 -0.015272 6.84747 0.75951 4.58534 -0.001243 0.001277 -0.009954 11.00554 7.96253 4.57672 0.004567 0.007459 -0.020016 4.07739 0.76381 4.58211 0.006995 0.012472 -0.014643 13.77772 7.96550 4.57295 0.006205 0.006719 -0.012357 9.62718 5.55874 4.55348 0.011791 -0.000053 -0.041343 8.23908 3.15544 4.56183 0.008441 0.000466 -0.019701 6.85334 5.56136 4.54245 0.002129 0.021520 -0.029451 11.01396 3.14837 4.56685 0.012290 -0.000589 -0.040728 8.23318 7.97987 4.54991 -0.002690 0.031828 -0.058151 1.30642 0.76246 4.58272 0.007460 0.011452 -0.012424 5.46255 7.96469 4.56840 0.002924 0.021808 -0.039500 9.62132 0.75902 4.58378 0.003658 0.009793 -0.018468 6.84698 3.95584 6.84024 -0.007270 0.003943 -0.013974 5.45804 1.54765 6.88794 -0.011269 -0.022817 0.010156 4.05808 3.96324 6.86521 -0.027215 0.021101 0.031502 8.23655 1.55279 6.87945 0.011729 -0.008684 -0.015059 5.46336 6.37626 6.81466 -0.013118 0.045929 -0.037405 15.15976 8.76117 6.88492 0.003134 0.015735 -0.007504 13.76233 6.36802 6.84523 0.002881 0.011985 0.006524 12.38965 8.76137 6.88400 0.006597 0.005064 -0.002407 2.68658 1.55369 6.88647 0.009831 0.012466 -0.001743 12.38662 3.95727 6.87466 0.021175 0.009408 -0.004756 11.00517 1.55444 6.88584 0.016182 0.003033 -0.011938 9.64587 3.95447 6.83432 0.061329 0.007265 -0.063130 9.62138 8.76529 6.87590 0.018604 0.033591 -0.005874 8.26019 6.39725 6.79915 0.055696 0.078545 -0.062637 6.85103 8.76493 6.87583 -0.001132 0.029653 -0.009998 11.00782 6.36158 6.87201 0.025038 0.012982 -0.009662 8.22400 3.94410 9.28239 -0.368343 0.150575 0.033061 8.12211 5.38711 8.76520 -0.509710 -0.117619 0.072296 5.57808 4.85292 9.50282 -0.047082 0.053803 -0.028738 4.67351 6.10089 9.47032 -0.140674 -0.098354 -0.044946 7.53665 4.63817 9.10612 0.494133 -0.211925 -0.409818 4.64499 5.12851 9.35586 0.125406 0.003994 0.224488 8.72237 3.63889 11.17600 0.524539 -0.223097 0.017300 6.58810 4.88937 11.55450 -0.006422 0.079569 0.385645 7.54949 3.89560 11.98043 -0.414516 -0.075249 0.594209 ----------------------------------------------------------------------------------- total drift: -0.000327 0.000291 -0.001291 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8158955380 eV energy without entropy= -454.8162368248 energy(sigma->0) = -454.81600930 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.366 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.274 7.199 7.838 27 0.365 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.195 7.834 33 0.367 0.277 7.188 7.831 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.275 7.198 7.840 42 0.366 0.274 7.199 7.840 43 0.367 0.275 7.200 7.842 44 0.366 0.275 7.199 7.840 45 0.367 0.274 7.202 7.843 46 0.366 0.274 7.198 7.837 47 0.366 0.275 7.196 7.837 48 0.365 0.273 7.199 7.837 49 0.359 0.225 7.201 7.785 50 0.374 0.212 7.208 7.795 51 0.363 0.212 7.208 7.783 52 0.375 0.214 7.207 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.214 7.204 7.794 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.215 7.202 7.793 60 0.378 0.218 7.217 7.812 61 0.377 0.218 7.200 7.794 62 0.384 0.226 7.223 7.834 63 0.376 0.216 7.203 7.794 64 0.376 0.217 7.203 7.795 65 1.149 0.634 0.350 2.133 66 1.140 0.643 0.336 2.119 67 1.161 0.648 0.349 2.158 68 1.176 0.626 0.349 2.150 69 0.149 0.636 0.000 0.786 70 0.148 0.637 0.000 0.785 71 0.155 0.625 0.000 0.780 72 0.156 0.622 0.000 0.778 73 0.520 0.701 0.112 1.334 -------------------------------------------------- tot 29.45 21.41 462.37 513.23 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 0.000 -0.000 -0.000 -0.000 5 0.000 -0.000 -0.000 -0.000 6 0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 -0.000 -0.000 8 0.000 -0.000 -0.000 -0.000 9 0.000 -0.000 -0.000 -0.000 10 0.000 -0.000 -0.000 -0.000 11 0.000 -0.000 -0.000 -0.000 12 0.000 -0.000 -0.000 -0.000 13 0.000 -0.000 -0.000 -0.000 14 0.000 -0.000 -0.000 0.000 15 0.000 -0.000 -0.000 -0.000 16 0.000 -0.000 -0.000 -0.000 17 -0.000 -0.000 -0.000 -0.000 18 -0.000 -0.000 -0.000 -0.000 19 -0.000 -0.000 -0.000 -0.000 20 -0.000 -0.000 -0.000 -0.000 21 -0.000 -0.000 -0.000 -0.000 22 -0.000 -0.000 -0.000 -0.000 23 -0.000 -0.000 -0.000 -0.000 24 -0.000 -0.000 -0.000 -0.000 25 -0.000 -0.000 -0.000 -0.000 26 -0.000 -0.000 -0.000 -0.000 27 -0.000 -0.000 -0.000 -0.000 28 -0.000 -0.000 -0.000 -0.000 29 -0.000 -0.000 -0.000 -0.000 30 -0.000 -0.000 -0.000 -0.000 31 -0.000 -0.000 -0.000 -0.000 32 -0.000 -0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 8087.516 User time (sec): 7049.806 System time (sec): 1037.710 Elapsed time (sec): 8094.369 Maximum memory used (kb): 223692. Average memory used (kb): N/A Minor page faults: 272410 Major page faults: 0 Voluntary context switches: 4348