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 2024.09.17 07:37:29 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 0.663 0.664 0.001- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.413 0.914 0.001- 4 2.77 3 2.77 1 2.77 11 2.77 8 2.77 15 2.77 23 2.78 21 2.78 19 2.78 3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78 19 2.78 4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78 26 2.78 5 0.913 0.414 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.913 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.78 32 2.78 24 2.78 7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78 25 2.78 8 0.163 0.164 0.001- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.663 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 21 2.78 30 2.78 17 2.78 12 0.163 0.664 0.001- 16 2.77 10 2.77 3 2.77 9 2.77 14 2.77 4 2.77 28 2.78 26 2.78 27 2.78 13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 21 2.78 31 2.78 22 2.78 16 0.163 0.414 0.001- 12 2.77 15 2.77 5 2.77 8 2.77 14 2.77 10 2.77 22 2.78 20 2.78 27 2.78 17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.746 0.497 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.496 0.747 0.079- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 18 2.77 25 2.77 26 2.77 3 2.78 1 2.78 2 2.78 20 0.996 0.497 0.079- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 34 2.77 35 2.78 16 2.78 10 2.78 5 2.78 21 0.496 0.997 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.78 2 2.78 11 2.78 22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 33 2.77 35 2.77 23 2.77 21 2.77 16 2.78 15 2.78 8 2.78 23 0.246 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77 22 2.77 2 2.78 8 2.78 4 2.78 24 0.996 0.247 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 35 2.78 5 2.78 8 2.78 6 2.78 25 0.496 0.497 0.079- 41 2.76 42 2.76 43 2.77 26 2.77 19 2.77 31 2.77 27 2.77 29 2.77 18 2.77 14 2.78 3 2.78 7 2.78 26 0.246 0.747 0.079- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 43 2.77 12 2.78 3 2.78 4 2.78 27 0.246 0.497 0.079- 43 2.77 20 2.77 28 2.77 22 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.77 16 2.78 12 2.78 14 2.78 28 0.996 0.747 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77 12 2.78 10 2.78 34 2.78 9 2.78 29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.77 24 2.77 13 2.78 6 2.78 7 2.78 30 0.746 0.997 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.78 31 0.496 0.247 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77 33 2.77 15 2.78 14 2.78 13 2.78 32 0.996 0.997 0.079- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77 24 2.77 9 2.78 4 2.78 6 2.78 33 0.329 0.330 0.157- 35 2.76 34 2.76 22 2.77 43 2.77 31 2.77 39 2.77 27 2.77 37 2.78 42 2.78 49 2.79 50 2.80 51 2.81 34 0.080 0.580 0.157- 35 2.76 33 2.76 43 2.77 47 2.77 27 2.77 20 2.77 40 2.78 36 2.78 28 2.78 55 2.79 53 2.80 51 2.82 35 0.080 0.330 0.157- 33 2.76 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 24 2.78 44 2.78 46 2.78 58 2.80 51 2.80 57 2.80 36 0.830 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 44 2.77 38 2.77 35 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.580 0.830 0.157- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.330 0.080 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77 37 2.78 50 2.80 57 2.80 61 2.81 40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 48 2.77 38 2.77 36 2.78 34 2.78 55 2.80 54 2.80 56 2.81 41 0.580 0.580 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 36 2.77 43 2.77 44 2.77 38 2.77 45 2.77 64 2.80 62 2.80 60 2.81 42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 41 2.77 37 2.77 44 2.77 43 2.78 33 2.78 49 2.79 60 2.82 52 2.82 43 0.329 0.580 0.157- 27 2.77 34 2.77 25 2.77 45 2.77 47 2.77 41 2.77 33 2.77 26 2.77 42 2.78 53 2.80 49 2.80 62 2.81 44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.329 0.830 0.157- 26 2.76 19 2.76 23 2.77 43 2.77 39 2.77 47 2.77 38 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.82 46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.079 0.830 0.157- 28 2.76 26 2.76 32 2.77 40 2.77 43 2.77 34 2.77 45 2.77 48 2.77 46 2.77 53 2.80 54 2.80 63 2.80 48 0.830 0.080 0.157- 32 2.76 30 2.76 29 2.77 44 2.77 46 2.77 42 2.77 37 2.77 40 2.77 47 2.77 54 2.80 59 2.80 52 2.81 49 0.416 0.411 0.236- 60 2.76 52 2.76 62 2.78 42 2.79 50 2.79 33 2.79 43 2.80 51 2.80 53 2.81 50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.79 49 2.79 37 2.79 39 2.80 33 2.80 51 0.163 0.412 0.237- 57 2.78 58 2.78 50 2.79 55 2.79 35 2.80 49 2.80 53 2.80 33 2.81 34 2.82 52 0.664 0.162 0.237- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.81 37 2.81 42 2.82 53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 47 2.80 55 2.80 34 2.80 43 2.80 51 2.80 49 2.81 54 0.912 0.913 0.236- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 48 2.80 40 2.80 47 2.80 55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 34 2.79 51 2.79 53 2.80 40 2.80 56 0.663 0.912 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 64 2.77 52 2.77 38 2.80 40 2.81 37 2.81 57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.78 50 2.78 58 2.79 46 2.80 39 2.80 35 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.78 55 2.78 57 2.79 44 2.79 35 2.80 36 2.81 59 0.913 0.162 0.236- 58 2.77 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81 42 2.82 61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.663 0.237- 66 2.54 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80 43 2.81 45 2.82 63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.81 64 0.663 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.541 0.349 0.322- 69 1.52 66 1.96 66 0.427 0.551 0.314- 69 0.95 65 1.96 67 2.42 62 2.54 67 0.256 0.479 0.324- 70 1.01 68 1.53 66 2.42 68 0.109 0.605 0.323- 70 1.03 67 1.53 53 2.75 69 0.420 0.490 0.336- 66 0.95 65 1.52 70 0.160 0.501 0.314- 67 1.01 68 1.03 71 0.600 0.408 0.384- 72 0.286 0.556 0.397- 73 0.453 0.443 0.394- 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 : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.662546450 0.663914110 0.001096610 0.412551720 0.913890220 0.001082850 0.412567850 0.663900400 0.001104820 0.162558100 0.913926690 0.001071260 0.912555660 0.413872940 0.001097010 0.912552080 0.163895800 0.001079520 0.662565980 0.413895390 0.001079040 0.162538990 0.163889850 0.001089690 0.912542040 0.913930680 0.001096380 0.912536250 0.663917470 0.001095150 0.662550060 0.913895810 0.001089060 0.162550690 0.663905030 0.001099650 0.662585510 0.163876190 0.001085350 0.412579160 0.413892100 0.001101030 0.412573650 0.163887860 0.001099790 0.162558570 0.413893630 0.001089120 0.745914510 0.747171730 0.079316580 0.745914340 0.497216960 0.079305330 0.495910290 0.747209090 0.079342230 0.996015960 0.497210140 0.079373890 0.495880850 0.997191490 0.079315010 0.245866520 0.247313460 0.079357940 0.245936740 0.997212970 0.079294600 0.995991440 0.247317120 0.079367850 0.495841120 0.497244170 0.079327510 0.245895980 0.747184740 0.079334240 0.245830070 0.497204370 0.079387270 0.995984800 0.747060870 0.079344490 0.745910720 0.247202530 0.079309100 0.745905550 0.997207770 0.079319710 0.495762110 0.247273410 0.079345430 0.995941830 0.997134160 0.079323240 0.329119520 0.330193600 0.157336160 0.079918680 0.579705410 0.157444390 0.080073690 0.330325120 0.157438830 0.829505110 0.579763940 0.156863530 0.579786790 0.080086920 0.156822260 0.579658950 0.829833520 0.156892970 0.329600010 0.079713430 0.156856260 0.829599000 0.830042670 0.156769750 0.579658510 0.579604660 0.156956850 0.579852250 0.329801030 0.156741990 0.329445790 0.580098480 0.157187110 0.829766140 0.329679980 0.156830980 0.329464590 0.829922180 0.156885930 0.079275610 0.080045020 0.156749340 0.079457360 0.829842170 0.156959860 0.829553050 0.080095610 0.156950850 0.415819320 0.411430460 0.235803780 0.414549550 0.160621910 0.235939270 0.163032330 0.411566450 0.237127900 0.663745330 0.162116520 0.236539400 0.162844360 0.664480250 0.236146900 0.912494050 0.913272600 0.236074170 0.911091830 0.663658030 0.235782720 0.663182900 0.912403780 0.236155320 0.163505840 0.160977110 0.235992530 0.912095720 0.412409840 0.236074830 0.913395930 0.162363290 0.236249730 0.663985800 0.412291190 0.236502370 0.413621350 0.911959830 0.236193140 0.414295320 0.662757870 0.236541620 0.163563400 0.912815660 0.236104190 0.663101940 0.662497450 0.236280640 0.541316830 0.348542810 0.322328600 0.427480820 0.550715110 0.314016880 0.255844430 0.479434170 0.324498550 0.108678000 0.604757260 0.323098600 0.419716430 0.490303480 0.335552820 0.160119720 0.501410280 0.313704890 0.600266970 0.407971130 0.383848870 0.286162840 0.555859400 0.396984570 0.453102540 0.443210620 0.393731310 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 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 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) 0.66254645 0.66391411 0.00109661 0.41255172 0.91389022 0.00108285 0.41256785 0.66390040 0.00110482 0.16255810 0.91392669 0.00107126 0.91255566 0.41387294 0.00109701 0.91255208 0.16389580 0.00107952 0.66256598 0.41389539 0.00107904 0.16253899 0.16388985 0.00108969 0.91254204 0.91393068 0.00109638 0.91253625 0.66391747 0.00109515 0.66255006 0.91389581 0.00108906 0.16255069 0.66390503 0.00109965 0.66258551 0.16387619 0.00108535 0.41257916 0.41389210 0.00110103 0.41257365 0.16388786 0.00109979 0.16255857 0.41389363 0.00108912 0.74591451 0.74717173 0.07931658 0.74591434 0.49721696 0.07930533 0.49591029 0.74720909 0.07934223 0.99601596 0.49721014 0.07937389 0.49588085 0.99719149 0.07931501 0.24586652 0.24731346 0.07935794 0.24593674 0.99721297 0.07929460 0.99599144 0.24731712 0.07936785 0.49584112 0.49724417 0.07932751 0.24589598 0.74718474 0.07933424 0.24583007 0.49720437 0.07938727 0.99598480 0.74706087 0.07934449 0.74591072 0.24720253 0.07930910 0.74590555 0.99720777 0.07931971 0.49576211 0.24727341 0.07934543 0.99594183 0.99713416 0.07932324 0.32911952 0.33019360 0.15733616 0.07991868 0.57970541 0.15744439 0.08007369 0.33032512 0.15743883 0.82950511 0.57976394 0.15686353 0.57978679 0.08008692 0.15682226 0.57965895 0.82983352 0.15689297 0.32960001 0.07971343 0.15685626 0.82959900 0.83004267 0.15676975 0.57965851 0.57960466 0.15695685 0.57985225 0.32980103 0.15674199 0.32944579 0.58009848 0.15718711 0.82976614 0.32967998 0.15683098 0.32946459 0.82992218 0.15688593 0.07927561 0.08004502 0.15674934 0.07945736 0.82984217 0.15695986 0.82955305 0.08009561 0.15695085 0.41581932 0.41143046 0.23580378 0.41454955 0.16062191 0.23593927 0.16303233 0.41156645 0.23712790 0.66374533 0.16211652 0.23653940 0.16284436 0.66448025 0.23614690 0.91249405 0.91327260 0.23607417 0.91109183 0.66365803 0.23578272 0.66318290 0.91240378 0.23615532 0.16350584 0.16097711 0.23599253 0.91209572 0.41240984 0.23607483 0.91339593 0.16236329 0.23624973 0.66398580 0.41229119 0.23650237 0.41362135 0.91195983 0.23619314 0.41429532 0.66275787 0.23654162 0.16356340 0.91281566 0.23610419 0.66310194 0.66249745 0.23628064 0.54131683 0.34854281 0.32232860 0.42748082 0.55071511 0.31401688 0.25584443 0.47943417 0.32449855 0.10867800 0.60475726 0.32309860 0.41971643 0.49030348 0.33555282 0.16011972 0.50141028 0.31370489 0.60026697 0.40797113 0.38384887 0.28616284 0.55585940 0.39698457 0.45310254 0.44321062 0.39373131 position of ions in cartesian coordinates (Angst): 11.02596002 6.37459560 0.03185916 9.64002355 8.77475036 0.03145940 8.25439646 6.37446396 0.03209769 6.86857163 8.77510053 0.03112269 12.41169638 3.97381616 0.03187079 11.02592106 1.57365152 0.03136266 9.64021043 3.97403172 0.03134871 2.71056850 1.57359439 0.03165812 15.18359015 8.77513884 0.03185248 13.79759038 6.37462786 0.03181675 12.41176095 8.77480403 0.03163982 5.48250706 6.37450842 0.03194748 8.25445817 1.57346323 0.03153203 6.86861350 3.97400013 0.03198758 5.48266656 1.57357528 0.03195155 4.09666888 3.97401482 0.03164156 12.41178771 7.17399668 2.30433792 11.02617421 4.77404682 2.30401108 9.64022321 7.17435540 2.30508311 13.79898787 4.77398134 2.30600291 11.02566159 9.57457055 2.30429230 4.09686699 2.37458923 2.30553952 8.25467549 9.57477679 2.30369934 12.41344671 2.37462437 2.30582743 8.25378844 4.77430808 2.30465546 6.86820475 7.17412160 2.30485098 5.48172049 4.77392594 2.30639163 15.18367728 7.17293226 2.30514877 9.64019173 2.37352413 2.30412060 13.79775050 9.57472686 2.30442885 6.86721221 2.37420469 2.30517608 16.56946950 9.57402009 2.30453141 5.47932648 3.17036592 4.57099486 4.09961796 5.56606269 4.57413920 2.71890952 3.17162872 4.57397767 12.41053166 5.56662467 4.55726382 6.87199553 0.76895749 4.55606482 11.02676051 7.96767688 4.55811912 4.09612948 0.76537141 4.55705260 13.79898008 7.96968504 4.55453928 9.63962461 5.56509533 4.55997499 8.25699881 3.16659665 4.55373278 6.86827885 5.56983676 4.56666459 11.02709790 3.16543438 4.55631816 8.25337232 7.96852815 4.55791459 1.32264622 0.76855519 4.55394632 5.48112382 7.96775993 4.56006243 9.64117706 0.76904093 4.55980067 6.89089085 3.95036460 6.85066844 5.48646853 1.54221714 6.85460475 4.08902081 3.95167032 6.88913732 8.25756234 1.55656769 6.87203997 5.48895165 6.38003141 6.86063690 15.17941005 8.76882026 6.85852392 13.78013805 6.37213684 6.85005659 12.41050619 8.76047825 6.86088152 2.70514124 1.54562761 6.85615208 12.39848645 3.95976816 6.85854309 11.02678135 1.55893706 6.86362436 9.64705903 3.95862893 6.87096416 9.64118141 8.75621565 6.86198028 8.26721519 6.36349392 6.87210447 6.87355835 8.76443293 6.85939607 11.02426550 6.36099349 6.86452237 7.93365459 3.34654653 9.36442311 7.79229813 5.28771126 9.12294760 5.49424048 4.60330471 9.42746539 4.55734330 5.80659894 9.38679347 7.37132631 4.70766679 9.74861859 4.55477372 4.81430913 9.11388354 8.91666674 3.91714972 11.15173531 6.25403703 5.33710435 11.53335907 7.48041786 4.25550297 11.43884402 -------------------------------------------------------------------------------------------------------- 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 4657 (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 : 8984 total energy-change (2. order) : 0.4225161E+04 (-0.2537750E+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 -0.000324 electrons x Angstroem Tr[quadrupol] -14414.903168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530477 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403900.65101798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60891925 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00450466 eigenvalues EBANDS = 2483.61249349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.16135003 eV energy without entropy = 4225.16585470 energy(sigma->0) = 4225.16285159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4324238E+04 (-0.3920656E+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 -0.000324 electrons x Angstroem Tr[quadrupol] -14414.903168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530477 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403900.65101798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60891925 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00619497 eigenvalues EBANDS = -1840.63613933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.07658315 eV energy without entropy = -99.08277811 energy(sigma->0) = -99.07864814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3244405E+03 (-0.3024193E+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 -0.000324 electrons x Angstroem Tr[quadrupol] -14414.903168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530477 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403900.65101798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60891925 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01768626 eigenvalues EBANDS = -2165.08815436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.51710689 eV energy without entropy = -423.53479315 energy(sigma->0) = -423.52300231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8805475E+01 (-0.8689094E+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 -0.000324 electrons x Angstroem Tr[quadrupol] -14414.903168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530477 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403900.65101798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60891925 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01890266 eigenvalues EBANDS = -2173.89484532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.32258145 eV energy without entropy = -432.34148411 energy(sigma->0) = -432.32888234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.3000036E+00 (-0.2992472E+00) number of electron 674.0000013 magnetization 69.9176977 augmentation part 187.9828787 magnetization 53.0227814 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14414.903168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98630E+01 rms(broyden)= 0.98626E+01 rms(prec ) = 0.99510E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530477 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403900.65101798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60891925 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01878006 eigenvalues EBANDS = -2174.19472632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.62258505 eV energy without entropy = -432.64136511 energy(sigma->0) = -432.62884507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9668 total energy-change (2. order) : 0.2205345E+02 (-0.1028505E+02) number of electron 674.0000014 magnetization 68.2485565 augmentation part 200.9351491 magnetization 53.6751013 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.638707 electrons x Angstroem Tr[quadrupol] -14398.584574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078560 eV added-field ion interaction 23.759336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87232E+01 rms(broyden)= 0.87219E+01 rms(prec ) = 0.10092E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6645 0.6645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.33304706 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -402955.89305442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70885439 PAW double counting = 51913.82996433 -50206.41142405 entropy T*S EENTRO = -0.01426958 eigenvalues EBANDS = -3034.21048261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56913342 eV energy without entropy = -410.55486384 energy(sigma->0) = -410.56437689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11508 total energy-change (2. order) :-0.4838950E+03 (-0.4485044E+02) number of electron 674.0000013 magnetization 66.9880909 augmentation part 181.2390057 magnetization 50.9721308 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -7.641745 electrons x Angstroem Tr[quadrupol] -14409.216270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.708374 eV added-field ion interaction -315.996407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16406E+02 rms(broyden)= 0.16406E+02 rms(prec ) = 0.22454E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4261 0.7703 0.0820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1035.94748938 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403775.31833289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.03122109 PAW double counting = 54144.03532579 -52453.37173167 entropy T*S EENTRO = -0.01686097 eigenvalues EBANDS = -2333.85942770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -894.46408551 eV energy without entropy = -894.44722455 energy(sigma->0) = -894.45846519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9996 total energy-change (2. order) : 0.4086749E+03 (-0.8462727E+01) number of electron 674.0000013 magnetization 63.3521340 augmentation part 193.3499716 magnetization 51.2050557 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.128274 electrons x Angstroem Tr[quadrupol] -14420.221251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037241 eV added-field ion interaction -36.556635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93765E+01 rms(broyden)= 0.93763E+01 rms(prec ) = 0.10607E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5277 1.1778 0.2599 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.05839469 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403806.00250081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.94820059 PAW double counting = 55695.15061839 -54024.22160978 entropy T*S EENTRO = -0.00331160 eigenvalues EBANDS = -2154.80724667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -485.78922373 eV energy without entropy = -485.78591213 energy(sigma->0) = -485.78811986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) :-0.6245858E+02 (-0.7776565E+01) number of electron 674.0000014 magnetization 59.7251896 augmentation part 196.2187039 magnetization 45.1691955 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -3.668297 electrons x Angstroem Tr[quadrupol] -14402.454558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.393665 eV added-field ion interaction -129.799438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10444E+02 rms(broyden)= 0.10444E+02 rms(prec ) = 0.14630E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 1.9260 0.5489 0.2787 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1223.45916821 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403220.77918534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94071032 PAW double counting = 59480.63176466 -57847.28167368 entropy T*S EENTRO = -0.00357074 eigenvalues EBANDS = -2679.30324503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -548.24780013 eV energy without entropy = -548.24422939 energy(sigma->0) = -548.24660988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10497 total energy-change (2. order) : 0.1519079E+03 (-0.4732833E+01) number of electron 674.0000014 magnetization 58.1557471 augmentation part 197.6217685 magnetization 43.5633272 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -4.259960 electrons x Angstroem Tr[quadrupol] -14446.509745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.530895 eV added-field ion interaction -176.155056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52347E+01 rms(broyden)= 0.52346E+01 rms(prec ) = 0.73153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6760 1.8073 0.6090 0.6090 0.2482 0.1065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.96631977 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -404159.86794947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.11091497 PAW double counting = 62506.48927371 -60886.90654951 entropy T*S EENTRO = -0.00246418 eigenvalues EBANDS = -1535.21769730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.33992054 eV energy without entropy = -396.33745637 energy(sigma->0) = -396.33909915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) : 0.2666925E+02 (-0.2222325E+01) number of electron 674.0000014 magnetization 57.1012478 augmentation part 199.4061995 magnetization 38.6662973 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -3.515168 electrons x Angstroem Tr[quadrupol] -14449.936852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.361485 eV added-field ion interaction -103.405310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31807E+01 rms(broyden)= 0.31803E+01 rms(prec ) = 0.36522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6548 1.7669 0.7393 0.7393 0.1062 0.2371 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1249.88547574 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -404107.28606523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.21606285 PAW double counting = 62310.18519848 -60685.63631276 entropy T*S EENTRO = -0.00606137 eigenvalues EBANDS = -1639.11720401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.67067483 eV energy without entropy = -369.66461346 energy(sigma->0) = -369.66865438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) : 0.4645332E+01 (-0.1160906E+01) number of electron 674.0000014 magnetization 56.1049492 augmentation part 201.1823261 magnetization 39.7256812 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.487919 electrons x Angstroem Tr[quadrupol] -14439.194357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.064767 eV added-field ion interaction -61.527433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26145E+01 rms(broyden)= 0.26139E+01 rms(prec ) = 0.30982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6238 1.9605 0.6577 0.6577 0.1062 0.3773 0.2750 0.3321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.06007095 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403829.98985604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.87121605 PAW double counting = 62085.72861605 -60463.38288863 entropy T*S EENTRO = 0.01329597 eigenvalues EBANDS = -1947.41402899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.02534318 eV energy without entropy = -365.03863915 energy(sigma->0) = -365.02977517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10351 total energy-change (2. order) : 0.6331032E+00 (-0.4711389E+00) number of electron 674.0000014 magnetization 55.1791294 augmentation part 201.1644381 magnetization 38.9720238 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.905605 electrons x Angstroem Tr[quadrupol] -14433.004210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023993 eV added-field ion interaction -67.169725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17935E+01 rms(broyden)= 0.17933E+01 rms(prec ) = 0.20310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6156 1.9824 0.6393 0.6393 0.5012 0.5012 0.1062 0.3058 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.45855357 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403746.37800532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22289846 PAW double counting = 62377.67701436 -60759.06844124 entropy T*S EENTRO = -0.01831897 eigenvalues EBANDS = -2018.37417228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.39223997 eV energy without entropy = -364.37392100 energy(sigma->0) = -364.38613365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) :-0.1181802E+01 (-0.1844221E+00) number of electron 674.0000014 magnetization 54.5897713 augmentation part 200.9654524 magnetization 38.5791018 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.715807 electrons x Angstroem Tr[quadrupol] -14430.680028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014990 eV added-field ion interaction -42.413737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15532E+01 rms(broyden)= 0.15532E+01 rms(prec ) = 0.16831E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5975 1.9645 0.6764 0.6764 0.5547 0.5547 0.1062 0.3138 0.2655 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.22354422 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403690.84233749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51580957 PAW double counting = 62296.57759322 -60677.78883506 entropy T*S EENTRO = -0.01111046 eigenvalues EBANDS = -2098.33693774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.57404228 eV energy without entropy = -365.56293182 energy(sigma->0) = -365.57033880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10227 total energy-change (2. order) :-0.1278270E+01 (-0.7973948E-01) number of electron 674.0000014 magnetization 51.4872378 augmentation part 200.8570725 magnetization 35.2366189 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.613572 electrons x Angstroem Tr[quadrupol] -14429.304088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011014 eV added-field ion interaction -30.864002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13741E+01 rms(broyden)= 0.13740E+01 rms(prec ) = 0.15093E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6681 1.9407 1.0309 1.0309 0.6358 0.6358 0.5152 0.1062 0.3257 0.2548 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.77725557 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403662.64405241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.36539947 PAW double counting = 62154.78580184 -60535.14994348 entropy T*S EENTRO = -0.00602906 eigenvalues EBANDS = -2139.06897537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.85231198 eV energy without entropy = -366.84628292 energy(sigma->0) = -366.85030229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12254 total energy-change (2. order) :-0.9425200E+01 (-0.3263344E+00) number of electron 674.0000014 magnetization 47.7977595 augmentation part 200.5171931 magnetization 32.0394473 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.082514 electrons x Angstroem Tr[quadrupol] -14420.245000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction 5.873939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10676E+01 rms(broyden)= 0.10676E+01 rms(prec ) = 0.11298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7031 1.9091 1.2522 1.2522 0.6712 0.6712 0.7327 0.1062 0.3837 0.2970 0.2557 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.52601081 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403499.88454774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.68607338 PAW double counting = 61836.16383989 -60216.57959359 entropy T*S EENTRO = -0.00471571 eigenvalues EBANDS = -2340.27281055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.27751205 eV energy without entropy = -376.27279634 energy(sigma->0) = -376.27594014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12442 total energy-change (2. order) :-0.7221925E+01 (-0.3545457E+00) number of electron 674.0000014 magnetization 47.3897206 augmentation part 200.7495829 magnetization 32.5947570 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.813124 electrons x Angstroem Tr[quadrupol] -14411.036830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019342 eV added-field ion interaction 62.736337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15320E+01 rms(broyden)= 0.15311E+01 rms(prec ) = 0.16744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6613 1.8270 1.2738 1.2738 0.7937 0.6843 0.6843 0.1062 0.3739 0.3113 0.2537 0.2014 0.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.36926523 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403308.93351623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.31720513 PAW double counting = 61635.15469617 -60016.68689434 entropy T*S EENTRO = -0.01531150 eigenvalues EBANDS = -2589.79311280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49943689 eV energy without entropy = -383.48412539 energy(sigma->0) = -383.49433306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10071 total energy-change (2. order) : 0.1111402E+01 (-0.2828512E-01) number of electron 674.0000014 magnetization 45.5708752 augmentation part 200.3551894 magnetization 31.0133889 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.732566 electrons x Angstroem Tr[quadrupol] -14411.629961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015700 eV added-field ion interaction 58.706570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99910E+00 rms(broyden)= 0.99841E+00 rms(prec ) = 0.11230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6631 1.7932 1.3254 1.3254 0.8756 0.7585 0.7585 0.4078 0.1062 0.3456 0.2735 0.2549 0.2115 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.34314107 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403323.61110255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.04359591 PAW double counting = 61594.22378958 -59975.22785568 entropy T*S EENTRO = -0.01350348 eigenvalues EBANDS = -2571.23433073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.38803441 eV energy without entropy = -382.37453093 energy(sigma->0) = -382.38353325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11234 total energy-change (2. order) :-0.4045792E+01 (-0.6571871E-01) number of electron 674.0000014 magnetization 44.9510197 augmentation part 200.8437720 magnetization 31.0923567 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.006801 electrons x Angstroem Tr[quadrupol] -14408.352900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029654 eV added-field ion interaction 74.675521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15121E+01 rms(broyden)= 0.15113E+01 rms(prec ) = 0.16798E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6528 1.7959 1.4030 1.4030 0.8822 0.7763 0.7763 0.3945 0.3945 0.1062 0.3342 0.2549 0.2681 0.1995 0.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.29813811 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403258.47901245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.73326960 PAW double counting = 61508.85070985 -59889.52147180 entropy T*S EENTRO = -0.01805222 eigenvalues EBANDS = -2654.38563919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.43382663 eV energy without entropy = -386.41577441 energy(sigma->0) = -386.42780922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10291 total energy-change (2. order) : 0.6166194E+00 (-0.1637871E-01) number of electron 674.0000014 magnetization 42.8051850 augmentation part 200.6601451 magnetization 29.3575184 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.955911 electrons x Angstroem Tr[quadrupol] -14408.646173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026732 eV added-field ion interaction 68.048869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12522E+01 rms(broyden)= 0.12522E+01 rms(prec ) = 0.13993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6611 1.5034 1.3632 1.2529 1.2529 0.9013 0.9013 0.5490 0.5490 0.1062 0.3687 0.3097 0.2518 0.2491 0.2029 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.67440781 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403274.48554937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09973638 PAW double counting = 61480.49311751 -59860.69757684 entropy T*S EENTRO = -0.01854794 eigenvalues EBANDS = -2631.97102622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.81720720 eV energy without entropy = -385.79865926 energy(sigma->0) = -385.81102455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11892 total energy-change (2. order) :-0.2575860E+01 (-0.5567526E-01) number of electron 674.0000014 magnetization 41.2471576 augmentation part 200.3743802 magnetization 28.7858747 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.989351 electrons x Angstroem Tr[quadrupol] -14408.311475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028635 eV added-field ion interaction 70.429403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95116E+00 rms(broyden)= 0.95053E+00 rms(prec ) = 0.10836E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 1.4817 1.3706 1.2556 1.2556 1.0242 1.0242 0.6200 0.6200 0.3963 0.1062 0.3227 0.2571 0.2571 0.2044 0.1692 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.05303895 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403276.70951694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.12863069 PAW double counting = 61400.77661537 -59780.29731900 entropy T*S EENTRO = -0.00642585 eigenvalues EBANDS = -2633.42632193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.39306723 eV energy without entropy = -388.38664139 energy(sigma->0) = -388.39092528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11348 total energy-change (2. order) :-0.1849795E+01 (-0.2989048E-01) number of electron 674.0000014 magnetization 37.0429830 augmentation part 200.3476420 magnetization 24.9861854 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.970066 electrons x Angstroem Tr[quadrupol] -14408.770921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027530 eV added-field ion interaction 66.162246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72143E+00 rms(broyden)= 0.72133E+00 rms(prec ) = 0.79755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7608 2.6212 1.9614 1.3583 1.3583 0.9485 0.7490 0.7490 0.7023 0.4797 0.4797 0.1062 0.3171 0.2748 0.2546 0.2137 0.1987 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.78698682 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403293.09146344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.39499061 PAW double counting = 61355.47920918 -59734.34747165 entropy T*S EENTRO = -0.00329852 eigenvalues EBANDS = -2613.55004700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.24286253 eV energy without entropy = -390.23956402 energy(sigma->0) = -390.24176303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13378 total energy-change (2. order) :-0.4176224E+01 (-0.1214161E+00) number of electron 674.0000014 magnetization 34.5007345 augmentation part 200.3311085 magnetization 23.6671145 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.017024 electrons x Angstroem Tr[quadrupol] -14408.426945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030259 eV added-field ion interaction 63.296126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65968E+00 rms(broyden)= 0.65960E+00 rms(prec ) = 0.69969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8022 3.5092 1.9912 1.4413 1.4413 0.7987 0.7987 0.7260 0.7260 0.5676 0.5676 0.1062 0.3580 0.3167 0.2679 0.2541 0.2111 0.1967 0.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.91813718 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403297.60191466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.28096416 PAW double counting = 61270.76209704 -59648.95145171 entropy T*S EENTRO = -0.00539369 eigenvalues EBANDS = -2607.90975640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.41908662 eV energy without entropy = -394.41369293 energy(sigma->0) = -394.41728872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12396 total energy-change (2. order) :-0.2611168E+01 (-0.5537634E-01) number of electron 674.0000014 magnetization 31.7810900 augmentation part 200.2718077 magnetization 21.6735556 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.014884 electrons x Angstroem Tr[quadrupol] -14408.092057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030132 eV added-field ion interaction 57.106917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64090E+00 rms(broyden)= 0.64089E+00 rms(prec ) = 0.68392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8214 3.9828 2.0220 1.5234 1.5234 0.8804 0.8804 0.7235 0.7235 0.5703 0.5703 0.1062 0.3637 0.3637 0.2852 0.2538 0.2663 0.2097 0.1961 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.72905589 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403298.14952854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.33849616 PAW double counting = 61237.45247604 -59615.41931664 entropy T*S EENTRO = -0.01110972 eigenvalues EBANDS = -2602.05855975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.03025508 eV energy without entropy = -397.01914537 energy(sigma->0) = -397.02655184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12379 total energy-change (2. order) :-0.2981120E+01 (-0.5908630E-01) number of electron 674.0000014 magnetization 28.3545689 augmentation part 200.2128792 magnetization 19.1911093 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.933786 electrons x Angstroem Tr[quadrupol] -14408.447580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025509 eV added-field ion interaction 49.757512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61941E+00 rms(broyden)= 0.61941E+00 rms(prec ) = 0.66165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8418 4.4735 2.0322 1.5996 1.5996 0.9783 0.9783 0.7211 0.7211 0.5726 0.5726 0.4373 0.4373 0.1062 0.3042 0.2712 0.2538 0.1618 0.2092 0.2092 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.38427379 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403303.66085165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.94640902 PAW double counting = 61230.58530677 -59608.46484267 entropy T*S EENTRO = -0.02002105 eigenvalues EBANDS = -2589.86988123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.01137555 eV energy without entropy = -399.99135450 energy(sigma->0) = -400.00470186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12749 total energy-change (2. order) :-0.3226727E+01 (-0.7153289E-01) number of electron 674.0000014 magnetization 24.2650691 augmentation part 200.1347606 magnetization 16.2881894 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.789466 electrons x Angstroem Tr[quadrupol] -14409.069308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018233 eV added-field ion interaction 37.356400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55888E+00 rms(broyden)= 0.55883E+00 rms(prec ) = 0.58107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 5.0536 2.0371 1.6593 1.6593 1.0746 1.0746 0.7398 0.7398 0.5994 0.5994 0.4966 0.4966 0.1062 0.3002 0.3002 0.2642 0.2542 0.2125 0.1619 0.1974 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.99043753 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403312.92366564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.18707578 PAW double counting = 61227.32465274 -59605.13450366 entropy T*S EENTRO = -0.02800386 eigenvalues EBANDS = -2568.74232733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.23810299 eV energy without entropy = -403.21009913 energy(sigma->0) = -403.22876837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12929 total energy-change (2. order) :-0.2913310E+01 (-0.8114997E-01) number of electron 674.0000014 magnetization 24.3154157 augmentation part 200.0188114 magnetization 17.9721656 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.623324 electrons x Angstroem Tr[quadrupol] -14409.580331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011366 eV added-field ion interaction 25.775300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62106E+00 rms(broyden)= 0.62093E+00 rms(prec ) = 0.63743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 5.0756 2.0181 1.6602 1.6602 1.0747 1.0747 0.7425 0.7425 0.6050 0.6050 0.5327 0.4571 0.1062 0.3049 0.3049 0.2647 0.2545 0.2113 0.1619 0.1969 0.1859 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.41620478 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403318.46937734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75296767 PAW double counting = 61191.30131234 -59568.84561769 entropy T*S EENTRO = -0.03097807 eigenvalues EBANDS = -2552.36415576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.15141261 eV energy without entropy = -406.12043454 energy(sigma->0) = -406.14108659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) :-0.8002124E-01 (-0.1473282E-02) number of electron 674.0000014 magnetization 23.7182565 augmentation part 200.0142541 magnetization 17.3478114 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.620753 electrons x Angstroem Tr[quadrupol] -14409.484481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011273 eV added-field ion interaction 23.816901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62304E+00 rms(broyden)= 0.62304E+00 rms(prec ) = 0.64007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8020 5.0878 2.0172 1.6618 1.6618 1.0741 1.0741 0.7425 0.7425 0.6055 0.6055 0.5291 0.4580 0.1062 0.3051 0.3051 0.2647 0.2545 0.2112 0.1618 0.1968 0.1861 0.0968 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.45789889 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403318.49501918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66261224 PAW double counting = 61192.94602388 -59570.51836470 entropy T*S EENTRO = -0.03093619 eigenvalues EBANDS = -2550.34188026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.23143385 eV energy without entropy = -406.20049766 energy(sigma->0) = -406.22112179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) :-0.2773626E+00 (-0.1955059E-02) number of electron 674.0000014 magnetization 22.1115330 augmentation part 200.0050612 magnetization 16.0400147 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.632130 electrons x Angstroem Tr[quadrupol] -14410.863629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011690 eV added-field ion interaction 46.885777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61152E+00 rms(broyden)= 0.61152E+00 rms(prec ) = 0.62420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8170 5.1991 1.9958 1.6869 1.6869 1.0707 1.0707 0.7430 0.7430 0.5098 0.5098 0.6048 0.6048 0.5337 0.4568 0.1062 0.3064 0.3064 0.2646 0.2546 0.1618 0.2118 0.1977 0.1916 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.52635832 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403322.58797263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46536687 PAW double counting = 61189.75310877 -59567.21511425 entropy T*S EENTRO = -0.03067219 eigenvalues EBANDS = -2569.50810276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.50879641 eV energy without entropy = -406.47812422 energy(sigma->0) = -406.49857235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12223 total energy-change (2. order) :-0.5713132E+00 (-0.8347143E-02) number of electron 674.0000014 magnetization 23.0862874 augmentation part 199.9699044 magnetization 17.8048165 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.593968 electrons x Angstroem Tr[quadrupol] -14411.813435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010321 eV added-field ion interaction 54.688233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65841E+00 rms(broyden)= 0.65841E+00 rms(prec ) = 0.67173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8344 5.1176 2.0063 1.6671 1.6671 1.3138 1.0924 1.0924 0.7460 0.7460 0.6131 0.6131 0.4718 0.4718 0.5321 0.4575 0.1062 0.3113 0.3113 0.2656 0.2554 0.2432 0.1618 0.2110 0.1966 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.33018261 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403328.53061999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94904658 PAW double counting = 61203.16966081 -59580.80461697 entropy T*S EENTRO = -0.02766243 eigenvalues EBANDS = -2571.25433169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.08010962 eV energy without entropy = -407.05244719 energy(sigma->0) = -407.07088881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10753 total energy-change (2. order) : 0.2927028E+00 (-0.2149659E-02) number of electron 674.0000014 magnetization 25.7122773 augmentation part 199.9884630 magnetization 19.8768519 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.631831 electrons x Angstroem Tr[quadrupol] -14412.053504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011679 eV added-field ion interaction 63.829857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63437E+00 rms(broyden)= 0.63437E+00 rms(prec ) = 0.64499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 5.0960 2.6585 1.9748 1.7227 1.7227 1.1344 1.1344 0.7563 0.7563 0.5935 0.5935 0.5993 0.5993 0.5990 0.4455 0.1062 0.3171 0.3171 0.2665 0.2665 0.2526 0.1618 0.2130 0.2130 0.1969 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.47044898 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403327.95235547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23511335 PAW double counting = 61203.70782612 -59581.28758765 entropy T*S EENTRO = -0.03024960 eigenvalues EBANDS = -2581.01883399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.78740679 eV energy without entropy = -406.75715719 energy(sigma->0) = -406.77732359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13694 total energy-change (2. order) : 0.4484496E+00 (-0.1058716E-01) number of electron 674.0000014 magnetization 28.0200527 augmentation part 199.9837683 magnetization 20.4798335 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.614292 electrons x Angstroem Tr[quadrupol] -14410.762573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011039 eV added-field ion interaction 41.897078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64267E+00 rms(broyden)= 0.64262E+00 rms(prec ) = 0.65355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 5.0488 3.9680 1.9462 1.8177 1.8177 1.1745 1.1745 0.7726 0.7726 0.6972 0.6972 0.6598 0.5651 0.5651 0.4342 0.1062 0.3128 0.3128 0.2917 0.2917 0.2652 0.2542 0.1618 0.2112 0.1968 0.1872 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.53830938 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403327.98532105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74007923 PAW double counting = 61238.07013968 -59615.82272213 entropy T*S EENTRO = -0.02605557 eigenvalues EBANDS = -2558.94161824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.33895724 eV energy without entropy = -406.31290167 energy(sigma->0) = -406.33027205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13246 total energy-change (2. order) : 0.7342453E-02 (-0.6770565E-02) number of electron 674.0000014 magnetization 31.1148977 augmentation part 200.0071873 magnetization 22.3763321 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.589802 electrons x Angstroem Tr[quadrupol] -14410.126295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010177 eV added-field ion interaction 29.668323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59134E+00 rms(broyden)= 0.59130E+00 rms(prec ) = 0.60316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9688 5.6469 4.9403 1.9396 1.8577 1.8577 1.2418 1.2418 0.8380 0.8380 0.7072 0.7072 0.6531 0.5502 0.5502 0.4411 0.1062 0.3502 0.3502 0.3083 0.3083 0.2665 0.2547 0.1618 0.2309 0.2109 0.1962 0.1881 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.31041752 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403327.07682373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90768888 PAW double counting = 61289.46639691 -59667.52397034 entropy T*S EENTRO = -0.01477591 eigenvalues EBANDS = -2547.48877958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.33161478 eV energy without entropy = -406.31683887 energy(sigma->0) = -406.32668948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12892 total energy-change (2. order) : 0.3936683E+00 (-0.6354240E-02) number of electron 674.0000014 magnetization 29.5354303 augmentation part 200.0040505 magnetization 19.7883823 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.570960 electrons x Angstroem Tr[quadrupol] -14409.770379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009537 eV added-field ion interaction 23.609943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61271E+00 rms(broyden)= 0.61269E+00 rms(prec ) = 0.62367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9167 5.2209 4.4851 1.9515 1.8768 1.8768 1.2209 1.2209 0.8334 0.8334 0.6998 0.6998 0.6653 0.5408 0.5408 0.3131 0.4375 0.3748 0.3748 0.1062 0.3073 0.3073 0.2670 0.2545 0.2359 0.1618 0.2112 0.1965 0.1878 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.25267715 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403329.50385003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57550326 PAW double counting = 61335.76441023 -59713.90540910 entropy T*S EENTRO = -0.00953798 eigenvalues EBANDS = -2539.19997144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.93794644 eV energy without entropy = -405.92840846 energy(sigma->0) = -405.93476711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10748 total energy-change (2. order) :-0.3965514E+00 (-0.1946963E-02) number of electron 674.0000014 magnetization 24.4167829 augmentation part 199.9937956 magnetization 15.1141430 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.552309 electrons x Angstroem Tr[quadrupol] -14409.814280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008924 eV added-field ion interaction 21.190826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58967E+00 rms(broyden)= 0.58967E+00 rms(prec ) = 0.60649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 6.5910 1.9823 1.9823 1.9784 1.9175 1.9175 1.2326 1.2326 0.8595 0.8595 0.7000 0.7000 0.6421 0.4873 0.4873 0.4733 0.4733 0.4428 0.1062 0.3213 0.3113 0.2687 0.2546 0.2506 0.2506 0.1618 0.2114 0.1967 0.1877 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.83417315 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403329.24426885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11575410 PAW double counting = 61319.39653315 -59697.48877307 entropy T*S EENTRO = -0.01082615 eigenvalues EBANDS = -2537.02532167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.33449787 eV energy without entropy = -406.32367173 energy(sigma->0) = -406.33088916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14995 total energy-change (2. order) :-0.1304956E+01 (-0.3598244E-01) number of electron 674.0000014 magnetization 20.1518893 augmentation part 199.9217760 magnetization 12.7885404 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.484106 electrons x Angstroem Tr[quadrupol] -14411.844481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006856 eV added-field ion interaction 35.906649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56479E+00 rms(broyden)= 0.56478E+00 rms(prec ) = 0.58687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9959 8.3184 2.2989 2.2989 1.9876 1.9876 2.0195 1.2872 1.2872 0.8941 0.8941 0.7122 0.7122 0.6115 0.6115 0.5069 0.5069 0.5374 0.4426 0.1062 0.3322 0.3128 0.2841 0.2673 0.2531 0.2531 0.1618 0.2109 0.2109 0.1966 0.1878 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.55206348 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403341.20961396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86177298 PAW double counting = 61284.06636038 -59661.84206957 entropy T*S EENTRO = -0.02398923 eigenvalues EBANDS = -2540.13220896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.63945342 eV energy without entropy = -407.61546419 energy(sigma->0) = -407.63145701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15311 total energy-change (2. order) :-0.8925879E+00 (-0.3577057E-01) number of electron 674.0000014 magnetization 15.0384650 augmentation part 199.8496471 magnetization 9.4584435 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.252818 electrons x Angstroem Tr[quadrupol] -14412.931186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001870 eV added-field ion interaction 8.945724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54075E+00 rms(broyden)= 0.54072E+00 rms(prec ) = 0.56967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0703 10.7312 2.3909 2.3909 2.0791 2.0791 2.1107 1.3178 1.3178 0.9031 0.9031 0.7286 0.7286 0.6365 0.6365 0.5436 0.5436 0.5472 0.4309 0.1062 0.3135 0.3135 0.3156 0.3003 0.2670 0.2543 0.2354 0.1618 0.2113 0.1966 0.1879 0.1895 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.59612538 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403363.40659678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12576087 PAW double counting = 61272.05265677 -59649.47841888 entropy T*S EENTRO = -0.02776927 eigenvalues EBANDS = -2491.48203084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.53204128 eV energy without entropy = -408.50427201 energy(sigma->0) = -408.52278486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15335 total energy-change (2. order) :-0.6545542E+00 (-0.3270805E-01) number of electron 674.0000014 magnetization 11.0574830 augmentation part 199.8084012 magnetization 7.7714405 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.150134 electrons x Angstroem Tr[quadrupol] -14415.929469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000659 eV added-field ion interaction 9.791764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52613E+00 rms(broyden)= 0.52610E+00 rms(prec ) = 0.53817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0916 12.1570 2.3772 2.3772 2.1483 2.0997 2.0997 1.3215 1.3215 0.9142 0.9142 0.7380 0.7380 0.5643 0.5643 0.5928 0.5928 0.5495 0.4258 0.1062 0.3308 0.3308 0.3202 0.3045 0.2658 0.2557 0.2472 0.2472 0.1618 0.2113 0.1966 0.1874 0.1811 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.44337540 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403390.78646624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51521265 PAW double counting = 61246.74931594 -59623.71480692 entropy T*S EENTRO = -0.01455950 eigenvalues EBANDS = -2465.46689832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.18659553 eV energy without entropy = -409.17203603 energy(sigma->0) = -409.18174236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14049 total energy-change (2. order) :-0.4719407E+00 (-0.1075877E-01) number of electron 674.0000014 magnetization 9.1726499 augmentation part 199.8347260 magnetization 7.1726869 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.115910 electrons x Angstroem Tr[quadrupol] -14417.163817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction 8.597205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48301E+00 rms(broyden)= 0.48300E+00 rms(prec ) = 0.51081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0761 12.5314 2.3834 2.3834 2.1355 2.0999 2.0999 1.3211 1.3211 0.9141 0.9141 0.7347 0.7347 0.5891 0.5891 0.5594 0.5594 0.5440 0.4299 0.1062 0.2835 0.2835 0.3188 0.3078 0.2852 0.2852 0.2663 0.2547 0.1618 0.2286 0.2114 0.1966 0.1885 0.1858 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.24908310 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403395.52683386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00633348 PAW double counting = 61211.91129784 -59588.70899815 entropy T*S EENTRO = 0.00402548 eigenvalues EBANDS = -2459.68167556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65853619 eV energy without entropy = -409.66256168 energy(sigma->0) = -409.65987802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11038 total energy-change (2. order) :-0.1614686E+00 (-0.1801186E-02) number of electron 674.0000014 magnetization 8.5905221 augmentation part 199.8511941 magnetization 7.0019208 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.119457 electrons x Angstroem Tr[quadrupol] -14417.383598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction 9.573095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43054E+00 rms(broyden)= 0.43054E+00 rms(prec ) = 0.46434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 12.7044 2.4846 2.4846 2.0704 2.0704 2.0715 1.3292 1.3292 0.9104 0.9104 0.7237 0.7237 0.5700 0.5700 0.6056 0.6056 0.5525 0.5525 0.5634 0.4186 0.1062 0.3403 0.3403 0.3156 0.2968 0.2663 0.2558 0.2448 0.2448 0.1618 0.2113 0.1966 0.1876 0.1801 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.22494799 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403392.41734906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81441977 PAW double counting = 61195.78828112 -59572.61056717 entropy T*S EENTRO = 0.01207648 eigenvalues EBANDS = -2463.72004536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82000477 eV energy without entropy = -409.83208125 energy(sigma->0) = -409.82403026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.1950597E+00 (-0.9167644E-03) number of electron 674.0000014 magnetization 6.0769719 augmentation part 199.8753567 magnetization 4.6191788 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.127472 electrons x Angstroem Tr[quadrupol] -14417.262480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000475 eV added-field ion interaction 10.595724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39557E+00 rms(broyden)= 0.39557E+00 rms(prec ) = 0.42754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1718 15.1476 2.6714 2.6714 2.1790 2.1790 1.9339 1.3454 1.3454 1.0624 1.0624 0.8941 0.8941 0.7135 0.7135 0.6197 0.6197 0.5718 0.5718 0.5480 0.4500 0.4500 0.1062 0.3852 0.3304 0.3104 0.2817 0.2677 0.2528 0.2522 0.2361 0.1618 0.2114 0.1966 0.1877 0.1825 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.24751976 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403385.99227571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58875730 PAW double counting = 61207.07048238 -59584.13137098 entropy T*S EENTRO = 0.01378794 eigenvalues EBANDS = -2470.90019664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01506448 eV energy without entropy = -410.02885242 energy(sigma->0) = -410.01966046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13250 total energy-change (2. order) :-0.4406135E+00 (-0.5474633E-02) number of electron 674.0000014 magnetization 3.7608805 augmentation part 199.9483750 magnetization 2.6511834 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.121246 electrons x Angstroem Tr[quadrupol] -14417.233224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction 10.078195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26118E+00 rms(broyden)= 0.26117E+00 rms(prec ) = 0.28164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 18.3253 2.6720 2.6720 2.0922 2.0922 1.9134 1.3883 1.3883 1.1856 1.1856 0.9259 0.9259 0.7545 0.7545 0.6451 0.6451 0.5482 0.5482 0.5616 0.5616 0.4317 0.4317 0.1062 0.3403 0.3403 0.3062 0.2824 0.2675 0.1618 0.2542 0.2484 0.2366 0.2114 0.1966 0.1877 0.1825 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.73003543 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403365.78320252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99700302 PAW double counting = 61228.24756811 -59605.90905688 entropy T*S EENTRO = 0.01060340 eigenvalues EBANDS = -2489.83685999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45567797 eV energy without entropy = -410.46628137 energy(sigma->0) = -410.45921244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12786 total energy-change (2. order) :-0.2452064E+00 (-0.3837509E-02) number of electron 674.0000014 magnetization 3.3287338 augmentation part 200.0185452 magnetization 2.6254450 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.101690 electrons x Angstroem Tr[quadrupol] -14417.401106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction 8.149251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22457E+00 rms(broyden)= 0.22457E+00 rms(prec ) = 0.25620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 19.3224 2.7281 2.7281 2.1015 2.1015 1.9098 1.3780 1.3780 1.2483 1.2483 0.9721 0.9721 0.7875 0.7875 0.6502 0.6502 0.5554 0.5554 0.5785 0.5785 0.4952 0.4233 0.1062 0.3782 0.3460 0.3094 0.2973 0.2781 0.2702 0.1618 0.2534 0.2482 0.2360 0.2114 0.1966 0.1877 0.1825 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.80121972 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403351.65977036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60934694 PAW double counting = 61221.99196373 -59599.93363462 entropy T*S EENTRO = 0.00563523 eigenvalues EBANDS = -2501.60387648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.70088437 eV energy without entropy = -410.70651960 energy(sigma->0) = -410.70276278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11125 total energy-change (2. order) :-0.1306159E+00 (-0.1323604E-02) number of electron 674.0000014 magnetization 3.3027120 augmentation part 200.0342023 magnetization 2.6771401 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.109749 electrons x Angstroem Tr[quadrupol] -14417.201346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000352 eV added-field ion interaction 8.467628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20275E+00 rms(broyden)= 0.20275E+00 rms(prec ) = 0.23265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 19.9899 2.7610 2.7610 2.2174 2.2174 1.9290 1.3144 1.3144 1.3290 1.3290 1.0285 1.0285 0.8144 0.8144 0.6567 0.6567 0.6090 0.6090 0.5654 0.5654 0.5658 0.4137 0.4137 0.1062 0.3366 0.3366 0.3065 0.2827 0.2681 0.2537 0.2494 0.2364 0.1618 0.2114 0.1876 0.1798 0.1825 0.1966 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.11954642 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403342.12642911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38155533 PAW double counting = 61220.24965665 -59598.34308347 entropy T*S EENTRO = 0.00456026 eigenvalues EBANDS = -2511.20553780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83150025 eV energy without entropy = -410.83606050 energy(sigma->0) = -410.83302033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10828 total energy-change (2. order) :-0.1483214E+00 (-0.1083932E-02) number of electron 674.0000014 magnetization 3.0915209 augmentation part 200.0437686 magnetization 2.4760347 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.131622 electrons x Angstroem Tr[quadrupol] -14416.841800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction 9.762511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17084E+00 rms(broyden)= 0.17084E+00 rms(prec ) = 0.19463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 20.6495 2.6689 2.6689 2.3070 2.3070 1.9614 1.3472 1.3472 1.3133 1.3133 1.1156 1.1156 0.8277 0.8277 0.6644 0.6644 0.6008 0.6008 0.5737 0.5737 0.5874 0.4375 0.4375 0.1062 0.3714 0.3264 0.3264 0.3015 0.2800 0.2685 0.2539 0.2488 0.2362 0.2114 0.1618 0.1966 0.1877 0.1825 0.1798 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.41427549 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403330.27170451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12810765 PAW double counting = 61222.64849311 -59600.91347480 entropy T*S EENTRO = 0.00479883 eigenvalues EBANDS = -2524.07854889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97982168 eV energy without entropy = -410.98462051 energy(sigma->0) = -410.98142129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10781 total energy-change (2. order) :-0.9795103E-01 (-0.7889307E-03) number of electron 674.0000014 magnetization 2.5700796 augmentation part 200.0609412 magnetization 2.0072218 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.151673 electrons x Angstroem Tr[quadrupol] -14416.495285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000673 eV added-field ion interaction 10.797195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14170E+00 rms(broyden)= 0.14170E+00 rms(prec ) = 0.15849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 21.4432 2.4824 2.4824 2.3931 2.3931 2.0364 1.3365 1.3365 1.2915 1.2915 1.2801 1.2801 0.8476 0.8476 0.6740 0.6740 0.6615 0.6615 0.5582 0.5582 0.5557 0.5557 0.4186 0.4186 0.1062 0.3407 0.3407 0.3058 0.2813 0.2670 0.2654 0.2536 0.2461 0.2359 0.2114 0.1618 0.1966 0.1877 0.1825 0.1798 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.44879330 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403317.47685665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92685058 PAW double counting = 61225.66264358 -59604.10588005 entropy T*S EENTRO = 0.00369033 eigenvalues EBANDS = -2537.62524528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07777271 eV energy without entropy = -411.08146305 energy(sigma->0) = -411.07900282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.5512684E-01 (-0.4460287E-03) number of electron 674.0000014 magnetization 1.8362155 augmentation part 200.0777952 magnetization 1.3920998 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.164628 electrons x Angstroem Tr[quadrupol] -14416.190592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000793 eV added-field ion interaction 11.228271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11914E+00 rms(broyden)= 0.11914E+00 rms(prec ) = 0.13177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 22.1480 2.6020 2.6020 2.3638 2.3638 2.1410 1.3931 1.3931 1.3570 1.3570 1.2647 1.2647 0.8591 0.8591 0.7308 0.7308 0.6734 0.6734 0.5620 0.5620 0.5654 0.5654 0.4315 0.4315 0.1062 0.3806 0.3478 0.3209 0.3067 0.2825 0.2680 0.2538 0.2486 0.2483 0.2361 0.2114 0.1618 0.1966 0.1877 0.1825 0.1798 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.87974867 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403305.69640512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77923719 PAW double counting = 61222.74423643 -59601.29891699 entropy T*S EENTRO = 0.00249266 eigenvalues EBANDS = -2549.63152386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13289955 eV energy without entropy = -411.13539221 energy(sigma->0) = -411.13373044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.5343350E-01 (-0.5104756E-03) number of electron 674.0000014 magnetization 1.3181924 augmentation part 200.0939398 magnetization 1.0328970 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.188520 electrons x Angstroem Tr[quadrupol] -14415.662936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001040 eV added-field ion interaction 12.295315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97702E-01 rms(broyden)= 0.97700E-01 rms(prec ) = 0.11213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 22.4261 2.8659 2.8659 2.3639 2.3639 2.0691 1.4588 1.4588 1.3842 1.3842 1.2469 1.2469 0.8662 0.8662 0.7690 0.7690 0.6631 0.6631 0.6160 0.5684 0.5684 0.5355 0.5355 0.4221 0.4221 0.1062 0.3579 0.3319 0.3319 0.3047 0.2815 0.2679 0.2544 0.2504 0.2360 0.2404 0.2114 0.1618 0.1966 0.1877 0.1825 0.1798 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.94654605 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403289.95973277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61428193 PAW double counting = 61213.22528168 -59591.86207525 entropy T*S EENTRO = 0.00129837 eigenvalues EBANDS = -2566.24016452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18633305 eV energy without entropy = -411.18763142 energy(sigma->0) = -411.18676584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.4078377E-01 (-0.5726609E-03) number of electron 674.0000014 magnetization 1.0859939 augmentation part 200.1039133 magnetization 0.9148863 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.233867 electrons x Angstroem Tr[quadrupol] -14414.854602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001600 eV added-field ion interaction 15.252858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79850E-01 rms(broyden)= 0.79845E-01 rms(prec ) = 0.95842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 22.4951 3.0563 3.0563 2.3838 2.3838 1.7617 1.6536 1.6536 1.3830 1.3830 1.2434 1.2434 0.8794 0.8794 0.8076 0.8076 0.6473 0.6473 0.6779 0.6119 0.6119 0.5653 0.5653 0.4824 0.4286 0.4286 0.1062 0.3441 0.3441 0.3123 0.3047 0.2822 0.2676 0.2540 0.2494 0.2362 0.2414 0.2114 0.1618 0.1966 0.1877 0.1825 0.1798 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.90352868 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403269.87626823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45600910 PAW double counting = 61210.64486332 -59589.40955461 entropy T*S EENTRO = 0.00067681 eigenvalues EBANDS = -2589.03460336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22711682 eV energy without entropy = -411.22779363 energy(sigma->0) = -411.22734242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11420 total energy-change (2. order) :-0.5937680E-01 (-0.4707596E-03) number of electron 674.0000014 magnetization 0.9677058 augmentation part 200.1117944 magnetization 0.8501510 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.284211 electrons x Angstroem Tr[quadrupol] -14413.842646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002363 eV added-field ion interaction 16.840353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56853E-01 rms(broyden)= 0.56849E-01 rms(prec ) = 0.67399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3020 22.9255 2.9305 2.5135 2.5135 1.7784 1.7784 1.4886 1.2328 1.2328 1.0874 1.0874 0.8599 0.8599 0.7373 0.7373 0.6118 0.6118 0.6460 0.6460 0.5444 0.4970 0.4188 0.1430 0.1430 0.3598 0.3589 0.3251 0.1680 0.1801 0.1825 0.1877 0.2060 0.1993 0.3088 0.2971 0.2791 0.2684 0.2506 0.2417 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.49026083 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403248.34832613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29385971 PAW double counting = 61217.30054957 -59596.21382811 entropy T*S EENTRO = 0.00008364 eigenvalues EBANDS = -2611.89732459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28649362 eV energy without entropy = -411.28657726 energy(sigma->0) = -411.28652150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11422 total energy-change (2. order) :-0.1404722E+00 (-0.4306550E-03) number of electron 674.0000014 magnetization 0.8934419 augmentation part 200.1067169 magnetization 0.7778797 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.313154 electrons x Angstroem Tr[quadrupol] -14413.034514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002869 eV added-field ion interaction 17.620983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43135E-01 rms(broyden)= 0.43134E-01 rms(prec ) = 0.48013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 22.9940 3.3448 2.5038 2.5038 2.2397 1.5411 1.4710 1.4710 1.2390 1.2390 1.0869 1.0869 0.7519 0.7519 0.6071 0.6071 0.6415 0.6415 0.6223 0.6038 0.6038 0.4453 0.4202 0.1431 0.1431 0.3600 0.3322 0.3217 0.1680 0.1801 0.1825 0.1877 0.2060 0.1992 0.3000 0.2873 0.2790 0.2684 0.2506 0.2415 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.27038526 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403234.45777880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12174428 PAW double counting = 61227.39193704 -59606.31076945 entropy T*S EENTRO = -0.00007321 eigenvalues EBANDS = -2626.53064239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42696581 eV energy without entropy = -411.42689259 energy(sigma->0) = -411.42694140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11984 total energy-change (2. order) :-0.7670472E-01 (-0.6166782E-03) number of electron 674.0000014 magnetization 0.7822181 augmentation part 200.1006798 magnetization 0.6593649 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.351517 electrons x Angstroem Tr[quadrupol] -14412.083356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003615 eV added-field ion interaction 18.730867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40811E-01 rms(broyden)= 0.40808E-01 rms(prec ) = 0.44887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 22.9678 4.5593 2.5136 2.5136 2.6243 1.5087 1.5087 1.5475 1.2318 1.2318 1.0481 1.0481 0.7610 0.7610 0.6281 0.6281 0.6679 0.6679 0.6937 0.6295 0.6295 0.4660 0.4241 0.3819 0.1435 0.1435 0.3441 0.3254 0.3126 0.3004 0.1680 0.1801 0.1827 0.1877 0.2060 0.1992 0.2791 0.2684 0.2577 0.2502 0.2419 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.37952273 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403218.54891603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00716253 PAW double counting = 61230.11910222 -59609.00748008 entropy T*S EENTRO = 0.00003632 eigenvalues EBANDS = -2643.54132968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.50367052 eV energy without entropy = -411.50370684 energy(sigma->0) = -411.50368263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12246 total energy-change (2. order) :-0.7674558E-01 (-0.6872160E-03) number of electron 674.0000014 magnetization 0.4543246 augmentation part 200.0976972 magnetization 0.3382855 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.384588 electrons x Angstroem Tr[quadrupol] -14411.182189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004327 eV added-field ion interaction 19.345612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35092E-01 rms(broyden)= 0.35090E-01 rms(prec ) = 0.37166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 23.2366 5.3410 2.5331 2.5331 2.7277 1.5861 1.5861 1.2278 1.2278 1.4399 1.0850 1.0850 0.7505 0.7505 0.7810 0.7810 0.6052 0.6052 0.6776 0.6776 0.5507 0.5507 0.4658 0.4218 0.1464 0.1464 0.3565 0.3565 0.3202 0.3113 0.2981 0.1680 0.1802 0.1823 0.1876 0.2011 0.2011 0.2779 0.2686 0.2418 0.2418 0.2537 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.99355621 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403203.76393139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90660768 PAW double counting = 61230.19200387 -59609.04661697 entropy T*S EENTRO = -0.00000339 eigenvalues EBANDS = -2658.95026357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58041610 eV energy without entropy = -411.58041271 energy(sigma->0) = -411.58041497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11672 total energy-change (2. order) :-0.4786488E-01 (-0.3497426E-03) number of electron 674.0000014 magnetization 0.0206933 augmentation part 200.0967529 magnetization -0.0354634 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.385779 electrons x Angstroem Tr[quadrupol] -14411.483422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004354 eV added-field ion interaction 33.217692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27304E-01 rms(broyden)= 0.27303E-01 rms(prec ) = 0.28883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 23.5107 7.0013 2.5320 2.5320 2.7340 1.6477 1.6477 1.2326 1.2326 1.2869 1.2869 1.1060 1.1060 0.8323 0.7531 0.7531 0.6102 0.6102 0.6697 0.6697 0.6039 0.6039 0.4700 0.4228 0.1462 0.1462 0.3805 0.3502 0.3241 0.3241 0.1680 0.1795 0.1826 0.1875 0.2027 0.1977 0.3011 0.2970 0.2767 0.2685 0.2532 0.2493 0.2421 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.86560908 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403196.35485528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.84616423 PAW double counting = 61226.38565875 -59605.20642110 entropy T*S EENTRO = -0.00009040 eigenvalues EBANDS = -2680.25257774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62828098 eV energy without entropy = -411.62819058 energy(sigma->0) = -411.62825085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12436 total energy-change (2. order) :-0.5970417E-01 (-0.6215781E-03) number of electron 674.0000014 magnetization 0.0484600 augmentation part 200.0997296 magnetization 0.0822283 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.392275 electrons x Angstroem Tr[quadrupol] -14411.268125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004502 eV added-field ion interaction 38.458649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24733E-01 rms(broyden)= 0.24732E-01 rms(prec ) = 0.26039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 19.7235 6.7170 2.3969 2.3969 2.4555 1.6238 1.6238 1.4097 1.4097 1.0013 1.0013 0.8963 0.8963 0.7311 0.7311 0.6465 0.6465 0.5466 0.4997 0.4997 0.3839 0.3839 0.3689 0.1454 0.1454 0.3463 0.3157 0.3157 0.1680 0.1826 0.1870 0.1892 0.1998 0.2860 0.2686 0.2380 0.2405 0.2570 0.2570 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.10641775 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403187.54983952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77177769 PAW double counting = 61221.99525014 -59600.79238231 entropy T*S EENTRO = -0.00005176 eigenvalues EBANDS = -2694.30738860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.68798515 eV energy without entropy = -411.68793338 energy(sigma->0) = -411.68796789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11141 total energy-change (2. order) :-0.3169847E-01 (-0.1282153E-03) number of electron 674.0000014 magnetization 0.0488500 augmentation part 200.0993827 magnetization 0.0734335 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.391938 electrons x Angstroem Tr[quadrupol] -14411.221587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004494 eV added-field ion interaction 39.594962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21935E-01 rms(broyden)= 0.21934E-01 rms(prec ) = 0.22768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 20.2146 7.5871 2.4449 2.4449 2.5121 2.0912 1.4095 1.4095 1.4269 1.0334 1.0334 0.8833 0.8833 0.7568 0.7568 0.6883 0.6883 0.6014 0.5475 0.4975 0.3994 0.3994 0.3796 0.1548 0.1548 0.3500 0.3198 0.3198 0.3131 0.1680 0.1904 0.1904 0.1828 0.1883 0.2807 0.2695 0.2557 0.2557 0.2397 0.2397 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.24273871 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403185.97563302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74245442 PAW double counting = 61225.78881439 -59604.59460614 entropy T*S EENTRO = 0.00002616 eigenvalues EBANDS = -2697.01170960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.71968361 eV energy without entropy = -411.71970978 energy(sigma->0) = -411.71969233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11520 total energy-change (2. order) :-0.4185591E-01 (-0.1334445E-03) number of electron 674.0000014 magnetization 0.0931325 augmentation part 200.1035517 magnetization 0.1152975 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.390937 electrons x Angstroem Tr[quadrupol] -14411.033682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004471 eV added-field ion interaction 38.327447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20743E-01 rms(broyden)= 0.20742E-01 rms(prec ) = 0.21551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 20.9363 8.3317 2.4029 2.4029 2.6712 2.2144 1.3816 1.3816 1.3523 1.0681 1.0681 0.9108 0.9108 0.7953 0.7780 0.7780 0.6812 0.6812 0.5837 0.5236 0.4237 0.4020 0.4020 0.3785 0.1501 0.1501 0.3436 0.1680 0.3137 0.3102 0.1944 0.1825 0.1888 0.1874 0.2833 0.2419 0.2419 0.2670 0.2607 0.2607 0.2401 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.97524718 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403184.44248414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70467781 PAW double counting = 61226.49891037 -59605.31825367 entropy T*S EENTRO = -0.00001480 eigenvalues EBANDS = -2697.26785375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76153952 eV energy without entropy = -411.76152473 energy(sigma->0) = -411.76153459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11133 total energy-change (2. order) :-0.3810591E-01 (-0.6285672E-04) number of electron 674.0000014 magnetization 0.0121201 augmentation part 200.1024835 magnetization 0.0139461 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.387118 electrons x Angstroem Tr[quadrupol] -14410.925607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004384 eV added-field ion interaction 36.798060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15187E-01 rms(broyden)= 0.15186E-01 rms(prec ) = 0.15922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 20.9970 8.9633 2.4409 2.4409 2.7254 2.2515 1.2913 1.2913 1.3058 1.1489 1.1489 0.9448 0.9448 0.8361 0.8361 0.6966 0.6966 0.6514 0.6514 0.5968 0.5218 0.4018 0.4018 0.3821 0.3634 0.3514 0.1477 0.1477 0.3158 0.3124 0.1679 0.1823 0.1823 0.1989 0.1944 0.1880 0.2800 0.2680 0.2582 0.2582 0.2514 0.2394 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.44594712 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403184.97122389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67464053 PAW double counting = 61226.08282440 -59604.89575747 entropy T*S EENTRO = -0.00004070 eigenvalues EBANDS = -2695.22426688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79964543 eV energy without entropy = -411.79960473 energy(sigma->0) = -411.79963186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10650 total energy-change (2. order) :-0.3079536E-01 (-0.3071312E-04) number of electron 674.0000014 magnetization -0.0590809 augmentation part 200.1044330 magnetization -0.0443281 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.382910 electrons x Angstroem Tr[quadrupol] -14410.830222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004289 eV added-field ion interaction 35.255562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13164E-01 rms(broyden)= 0.13163E-01 rms(prec ) = 0.15169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 20.9985 9.8635 2.4345 2.4345 2.6587 2.0061 2.0061 1.3134 1.3134 1.2394 0.9635 0.9635 0.7741 0.7741 0.8243 0.7720 0.7720 0.7172 0.7172 0.7204 0.5159 0.4652 0.3986 0.3986 0.3888 0.1502 0.1502 0.3428 0.3428 0.1679 0.1834 0.1834 0.1867 0.1962 0.1937 0.3162 0.3101 0.2595 0.2595 0.2786 0.2678 0.2516 0.2396 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.90354331 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403184.71351165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.64510891 PAW double counting = 61224.61838877 -59603.43632040 entropy T*S EENTRO = -0.00001514 eigenvalues EBANDS = -2693.93586606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.83044079 eV energy without entropy = -411.83042565 energy(sigma->0) = -411.83043574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) :-0.3451151E-01 (-0.3389073E-04) number of electron 674.0000014 magnetization -0.0934454 augmentation part 200.1041457 magnetization -0.0673666 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.379557 electrons x Angstroem Tr[quadrupol] -14410.736440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004215 eV added-field ion interaction 33.814389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12223E-01 rms(broyden)= 0.12222E-01 rms(prec ) = 0.14761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1835 10.9379 10.9379 2.6277 1.9128 1.9128 1.6843 1.6843 1.0332 1.0332 1.0850 1.0850 0.9917 0.9917 0.7480 0.7480 0.6887 0.6887 0.5081 0.5081 0.4024 0.3821 0.3821 0.3561 0.3561 0.1923 0.1923 0.1623 0.1678 0.1823 0.1882 0.1868 0.2082 0.3056 0.3056 0.2862 0.2721 0.2419 0.2543 0.2543 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.46244508 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403184.50917982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61196965 PAW double counting = 61223.88079178 -59602.69979125 entropy T*S EENTRO = -0.00000752 eigenvalues EBANDS = -2692.69941169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86495230 eV energy without entropy = -411.86494479 energy(sigma->0) = -411.86494980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10779 total energy-change (2. order) :-0.2130578E-01 (-0.2596961E-04) number of electron 674.0000014 magnetization -0.0921413 augmentation part 200.1029468 magnetization -0.0630537 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.374414 electrons x Angstroem Tr[quadrupol] -14410.681756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004101 eV added-field ion interaction 32.239141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12084E-01 rms(broyden)= 0.12083E-01 rms(prec ) = 0.14922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 11.2567 11.2567 2.6337 1.9471 1.9471 1.7340 1.7340 1.0340 1.0340 1.2163 1.2163 0.9258 0.9258 0.7584 0.7584 0.7101 0.7101 0.5702 0.5067 0.5067 0.4390 0.3970 0.3471 0.3471 0.3349 0.1931 0.1931 0.1572 0.1679 0.1832 0.1879 0.1860 0.2044 0.3060 0.2871 0.2734 0.2421 0.2551 0.2551 0.2516 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.88731074 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403185.35260397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.59653180 PAW double counting = 61223.41760600 -59602.23663387 entropy T*S EENTRO = -0.00000178 eigenvalues EBANDS = -2690.28669847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.88625808 eV energy without entropy = -411.88625630 energy(sigma->0) = -411.88625748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9147 total energy-change (2. order) :-0.5085798E-02 (-0.8714464E-05) number of electron 674.0000014 magnetization -0.0745213 augmentation part 200.1031387 magnetization -0.0458177 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.370589 electrons x Angstroem Tr[quadrupol] -14410.714656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004018 eV added-field ion interaction 31.909722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10051E-01 rms(broyden)= 0.10050E-01 rms(prec ) = 0.11897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 11.3026 11.3026 2.6290 1.9646 1.9646 1.7174 1.7174 1.3890 1.3890 1.0166 1.0166 0.7781 0.7781 0.8404 0.8017 0.8017 0.6806 0.6806 0.5038 0.5038 0.4317 0.4086 0.4004 0.3445 0.3445 0.3076 0.3076 0.1565 0.2133 0.2133 0.1678 0.1821 0.1821 0.1876 0.1999 0.3065 0.2769 0.2545 0.2545 0.2412 0.2486 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.55797546 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403186.38263151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.59722328 PAW double counting = 61223.50390733 -59602.32195528 entropy T*S EENTRO = -0.00004275 eigenvalues EBANDS = -2688.93405185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89134388 eV energy without entropy = -411.89130112 energy(sigma->0) = -411.89132963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7620 total energy-change (2. order) :-0.1094181E-02 (-0.3284526E-05) number of electron 674.0000014 magnetization -0.0579484 augmentation part 200.1036640 magnetization -0.0329468 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.367756 electrons x Angstroem Tr[quadrupol] -14410.809915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003957 eV added-field ion interaction 32.763052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78732E-02 rms(broyden)= 0.78727E-02 rms(prec ) = 0.91398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1808 11.3496 11.3496 2.6362 1.9457 1.9457 1.5890 1.5890 1.5946 1.5946 0.9781 0.9781 0.8975 0.8975 0.8587 0.8197 0.8197 0.7506 0.7506 0.6442 0.4941 0.4941 0.4422 0.3950 0.3455 0.3455 0.3091 0.3091 0.1547 0.2206 0.2206 0.1678 0.1824 0.1824 0.1876 0.1965 0.3054 0.3126 0.2762 0.2620 0.2477 0.2477 0.2468 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.41136628 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403187.24946052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60046452 PAW double counting = 61223.64700742 -59602.46529490 entropy T*S EENTRO = -0.00005495 eigenvalues EBANDS = -2688.92469737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89243806 eV energy without entropy = -411.89238311 energy(sigma->0) = -411.89241974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7579 total energy-change (2. order) :-0.9264652E-03 (-0.4191625E-05) number of electron 674.0000014 magnetization -0.0460571 augmentation part 200.1044739 magnetization -0.0260933 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.364157 electrons x Angstroem Tr[quadrupol] -14411.029129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003879 eV added-field ion interaction 35.701948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51218E-02 rms(broyden)= 0.51202E-02 rms(prec ) = 0.55566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 11.4077 11.4077 2.6363 1.9171 1.9171 1.6397 1.6397 1.5556 1.5556 1.0109 1.0109 0.9592 0.9592 1.0271 1.0271 0.7707 0.7707 0.6643 0.6643 0.5822 0.4989 0.4989 0.4379 0.3877 0.1511 0.3385 0.3385 0.2096 0.2096 0.1678 0.1822 0.1822 0.1876 0.2017 0.3107 0.3107 0.3005 0.3078 0.2756 0.2620 0.2481 0.2481 0.2469 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.35033946 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403188.19440491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60359977 PAW double counting = 61223.88626825 -59602.70435356 entropy T*S EENTRO = -0.00007725 eigenvalues EBANDS = -2690.92296775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89336452 eV energy without entropy = -411.89328727 energy(sigma->0) = -411.89333877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7187 total energy-change (2. order) :-0.6723520E-03 (-0.2264726E-05) number of electron 674.0000014 magnetization -0.0146871 augmentation part 200.1053193 magnetization 0.0014107 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.361960 electrons x Angstroem Tr[quadrupol] -14411.162439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003833 eV added-field ion interaction 37.646474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39306E-02 rms(broyden)= 0.39296E-02 rms(prec ) = 0.41717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0246 9.4722 6.0687 2.5333 1.8047 1.8047 1.5787 1.3800 1.3800 0.9260 0.9260 1.2463 1.0646 0.8333 0.8333 0.7988 0.7988 0.6530 0.6530 0.4359 0.4359 0.4704 0.1417 0.3941 0.3644 0.1677 0.1802 0.1802 0.1905 0.3376 0.3273 0.3078 0.2981 0.2272 0.2272 0.2729 0.2628 0.2628 0.2525 0.2427 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.29491185 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403188.60473738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60448469 PAW double counting = 61223.77749204 -59602.59595906 entropy T*S EENTRO = -0.00009715 eigenvalues EBANDS = -2692.45836331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89403688 eV energy without entropy = -411.89393972 energy(sigma->0) = -411.89400449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7603 total energy-change (2. order) :-0.5013899E-03 (-0.3622444E-05) number of electron 674.0000014 magnetization -0.0093486 augmentation part 200.1061385 magnetization -0.0017356 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.359444 electrons x Angstroem Tr[quadrupol] -14411.241436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003780 eV added-field ion interaction 38.457207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22369E-02 rms(broyden)= 0.22353E-02 rms(prec ) = 0.24173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 9.4999 6.0863 2.5847 1.9607 1.9607 1.6507 1.3564 1.3564 1.2887 0.9444 0.9444 1.0555 0.8352 0.8352 0.7942 0.7942 0.6846 0.6846 0.6261 0.4353 0.4353 0.4734 0.3869 0.1418 0.1677 0.1804 0.1804 0.1904 0.3364 0.3344 0.3215 0.3082 0.2261 0.2261 0.2878 0.2635 0.2635 0.2693 0.2528 0.2428 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.10569845 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.12345879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60595820 PAW double counting = 61223.55714331 -59602.37517585 entropy T*S EENTRO = -0.00013030 eigenvalues EBANDS = -2692.75280474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89453826 eV energy without entropy = -411.89440796 energy(sigma->0) = -411.89449483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6587 total energy-change (2. order) :-0.4254076E-03 (-0.8163383E-06) number of electron 674.0000014 magnetization 0.0044510 augmentation part 200.1063064 magnetization 0.0104199 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.358891 electrons x Angstroem Tr[quadrupol] -14411.242690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003768 eV added-field ion interaction 38.398026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16471E-02 rms(broyden)= 0.16462E-02 rms(prec ) = 0.18426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0348 9.4506 6.4324 2.5934 2.0081 2.0081 1.7993 1.3239 1.3239 1.3737 0.9796 0.9796 1.0642 0.8429 0.8429 0.9298 0.9298 0.7347 0.6615 0.6559 0.4386 0.4386 0.4730 0.1418 0.3900 0.3739 0.1677 0.1805 0.1805 0.1862 0.3358 0.3358 0.2228 0.2228 0.3125 0.3077 0.2825 0.2633 0.2633 0.2682 0.2428 0.2477 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.04652853 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.07151374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60497845 PAW double counting = 61223.55327093 -59602.37076271 entropy T*S EENTRO = -0.00014215 eigenvalues EBANDS = -2692.74555445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89496367 eV energy without entropy = -411.89482152 energy(sigma->0) = -411.89491629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6979 total energy-change (2. order) :-0.4287673E-03 (-0.1441991E-05) number of electron 674.0000014 magnetization -0.0003846 augmentation part 200.1065542 magnetization 0.0013414 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.359069 electrons x Angstroem Tr[quadrupol] -14410.440707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003772 eV added-field ion interaction 22.347253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11720E-02 rms(broyden)= 0.11702E-02 rms(prec ) = 0.15566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0465 9.4753 6.9486 2.5791 2.0012 2.0012 2.1388 1.3493 1.3493 1.3727 0.9877 0.9877 1.1069 1.1069 0.8129 0.8129 0.8109 0.8109 0.6963 0.6560 0.5450 0.4365 0.4365 0.4681 0.1298 0.3846 0.3483 0.3483 0.1676 0.1794 0.1794 0.1833 0.3238 0.3090 0.3006 0.2234 0.2234 0.2749 0.2749 0.2637 0.2519 0.2519 0.2429 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.99575209 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.23643192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60494385 PAW double counting = 61223.61570722 -59602.43200182 entropy T*S EENTRO = -0.00015721 eigenvalues EBANDS = -2676.53143612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89539244 eV energy without entropy = -411.89523523 energy(sigma->0) = -411.89534004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5577 total energy-change (2. order) :-0.1951916E-03 (-0.3362985E-06) number of electron 674.0000014 magnetization -0.0041710 augmentation part 200.1065112 magnetization -0.0022295 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.358275 electrons x Angstroem Tr[quadrupol] -14410.064391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003755 eV added-field ion interaction 14.815141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65390E-03 rms(broyden)= 0.65248E-03 rms(prec ) = 0.72642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 9.3374 7.3448 2.5805 2.0079 2.0079 2.2861 1.3567 1.3567 1.3876 1.3876 0.9911 0.9911 1.0546 0.8127 0.8127 0.8328 0.8328 0.6944 0.6517 0.5786 0.4348 0.4348 0.5019 0.4774 0.1225 0.3840 0.3544 0.3470 0.1676 0.1788 0.1788 0.1834 0.3238 0.2201 0.2201 0.3079 0.3007 0.2765 0.2765 0.2696 0.2496 0.2496 0.2426 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.46365715 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.22921973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60424811 PAW double counting = 61223.58384274 -59602.39965428 entropy T*S EENTRO = -0.00015928 eigenvalues EBANDS = -2669.00653379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89558763 eV energy without entropy = -411.89542835 energy(sigma->0) = -411.89553454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4339 total energy-change (2. order) :-0.2289317E-03 (-0.1982774E-06) number of electron 674.0000014 magnetization 0.0036523 augmentation part 200.1064676 magnetization 0.0061583 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.357463 electrons x Angstroem Tr[quadrupol] -14409.903326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003738 eV added-field ion interaction 11.581987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11973E-02 rms(broyden)= 0.11966E-02 rms(prec ) = 0.16805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 9.1982 3.3654 2.3755 2.0677 1.1534 1.1534 1.5805 1.3941 1.3941 1.2395 0.8860 0.8860 0.9211 0.8242 0.8242 0.6858 0.6858 0.6493 0.5992 0.5833 0.1225 0.3849 0.3849 0.3695 0.3695 0.1673 0.1824 0.1824 0.1842 0.3266 0.3226 0.2994 0.2915 0.2774 0.2685 0.2536 0.2536 0.2393 0.2393 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.23052005 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.19756810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60353171 PAW double counting = 61223.60937748 -59602.42548646 entropy T*S EENTRO = -0.00015759 eigenvalues EBANDS = -2665.80426511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89581656 eV energy without entropy = -411.89565897 energy(sigma->0) = -411.89576403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3981 total energy-change (2. order) :-0.1143331E-03 (-0.9328066E-07) number of electron 674.0000014 magnetization 0.0017306 augmentation part 200.1063524 magnetization 0.0024983 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.356753 electrons x Angstroem Tr[quadrupol] -14409.801162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003723 eV added-field ion interaction 9.430151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93891E-03 rms(broyden)= 0.93798E-03 rms(prec ) = 0.13812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 9.2097 3.6591 2.4768 2.0403 2.0403 1.1606 1.1606 1.2969 1.2969 1.2790 1.2476 0.8522 0.8522 0.8777 0.7487 0.7487 0.6427 0.6427 0.6444 0.5782 0.5782 0.1282 0.3709 0.3709 0.3786 0.3596 0.1673 0.1827 0.1827 0.1841 0.3241 0.3226 0.3012 0.2851 0.2785 0.2614 0.2492 0.2492 0.2434 0.2409 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.07869850 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.28049097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60363041 PAW double counting = 61223.70586606 -59602.52238087 entropy T*S EENTRO = -0.00015703 eigenvalues EBANDS = -2663.56932846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89593090 eV energy without entropy = -411.89577387 energy(sigma->0) = -411.89587855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3333 total energy-change (2. order) :-0.2308058E-03 (-0.7940433E-07) number of electron 674.0000014 magnetization -0.0059117 augmentation part 200.1063522 magnetization -0.0048928 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.356111 electrons x Angstroem Tr[quadrupol] -14409.808050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003710 eV added-field ion interaction 9.413172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56148E-03 rms(broyden)= 0.55993E-03 rms(prec ) = 0.80798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 9.2719 3.8711 2.5701 2.0055 2.0055 1.2041 1.2041 1.3612 1.3612 1.3587 1.2243 0.8847 0.8847 0.8832 0.7757 0.7757 0.6683 0.6683 0.6418 0.5797 0.5797 0.1183 0.4194 0.3831 0.3702 0.3702 0.3427 0.1673 0.1831 0.1831 0.1840 0.3248 0.3118 0.2981 0.2469 0.2469 0.2378 0.2378 0.2436 0.2855 0.2784 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.06173272 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.35440834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60339835 PAW double counting = 61223.66008415 -59602.47669345 entropy T*S EENTRO = -0.00016024 eigenvalues EBANDS = -2663.47834636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89616170 eV energy without entropy = -411.89600146 energy(sigma->0) = -411.89610829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.2624838E-03 (-0.7406389E-07) number of electron 674.0000014 magnetization -0.0075624 augmentation part 200.1064069 magnetization -0.0049537 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.355239 electrons x Angstroem Tr[quadrupol] -14409.816566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003692 eV added-field ion interaction 9.390122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51033E-03 rms(broyden)= 0.50862E-03 rms(prec ) = 0.58024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 9.4806 3.9439 2.5942 1.9406 1.7271 1.7271 1.2583 1.2583 1.3857 1.3857 1.2419 1.2419 0.8864 0.7908 0.7908 0.7267 0.7267 0.6311 0.6311 0.6563 0.5534 0.5534 0.0970 0.3816 0.3816 0.3773 0.3631 0.1673 0.1771 0.1815 0.1815 0.3318 0.3231 0.2983 0.2983 0.2387 0.2387 0.2478 0.2478 0.2437 0.2822 0.2822 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.03870110 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.44596401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60318210 PAW double counting = 61223.59339216 -59602.41035735 entropy T*S EENTRO = -0.00015667 eigenvalues EBANDS = -2663.36345299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89642419 eV energy without entropy = -411.89626752 energy(sigma->0) = -411.89637196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4069 total energy-change (2. order) :-0.2201881E-03 (-0.1283387E-06) number of electron 674.0000014 magnetization -0.0058056 augmentation part 200.1064964 magnetization -0.0031138 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.354143 electrons x Angstroem Tr[quadrupol] -14409.826515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003669 eV added-field ion interaction 9.361156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47604E-03 rms(broyden)= 0.47420E-03 rms(prec ) = 0.48260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9816 9.4470 3.5558 2.7412 2.2830 2.2830 1.9166 1.4783 1.4783 1.1798 1.1798 1.3852 1.2397 0.8865 0.7588 0.7588 0.7494 0.7494 0.6248 0.6248 0.6653 0.5782 0.5782 0.0830 0.4942 0.3926 0.3926 0.1673 0.1797 0.1797 0.1813 0.3629 0.3629 0.2107 0.3255 0.3255 0.3002 0.2941 0.2715 0.2715 0.2763 0.2379 0.2421 0.2491 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.00975801 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.57004879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60329555 PAW double counting = 61223.60499562 -59602.42255781 entropy T*S EENTRO = -0.00015684 eigenvalues EBANDS = -2663.21016158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89664437 eV energy without entropy = -411.89648754 energy(sigma->0) = -411.89659210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2931 total energy-change (2. order) :-0.8160322E-04 (-0.4964504E-07) number of electron 674.0000014 magnetization 0.0010460 augmentation part 200.1064841 magnetization 0.0032483 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.353637 electrons x Angstroem Tr[quadrupol] -14409.883591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003659 eV added-field ion interaction 10.402890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38517E-03 rms(broyden)= 0.38293E-03 rms(prec ) = 0.39176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 7.3929 4.5648 3.5432 2.3608 1.9366 1.8407 1.2250 1.2250 1.2359 1.0492 1.0492 1.0560 0.8454 0.8454 0.7384 0.0657 0.6444 0.5865 0.5865 0.5754 0.5754 0.4080 0.4080 0.3932 0.1674 0.1732 0.1877 0.1994 0.3590 0.3590 0.3273 0.3165 0.3165 0.2345 0.2431 0.2479 0.2506 0.2713 0.2713 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.05150198 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.61603722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60337664 PAW double counting = 61223.63417638 -59602.45194242 entropy T*S EENTRO = -0.00015491 eigenvalues EBANDS = -2664.20587788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89672598 eV energy without entropy = -411.89657106 energy(sigma->0) = -411.89667434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3290 total energy-change (2. order) :-0.1514286E-04 (-0.5864039E-07) number of electron 674.0000014 magnetization 0.0005374 augmentation part 200.1064239 magnetization 0.0008678 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.353308 electrons x Angstroem Tr[quadrupol] -14409.937729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003652 eV added-field ion interaction 11.447347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21998E-03 rms(broyden)= 0.21601E-03 rms(prec ) = 0.28397E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 7.4263 4.2027 4.2027 2.3669 2.0710 1.8252 1.2320 1.1920 1.1920 1.1336 1.1336 1.0386 0.8512 0.8512 0.7642 0.6740 0.6740 0.5650 0.5650 0.5756 0.5756 0.0693 0.4092 0.4092 0.1673 0.1733 0.1856 0.1993 0.3684 0.3592 0.3315 0.3315 0.3164 0.3164 0.2356 0.2434 0.2471 0.2509 0.2713 0.2713 0.2832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.09596652 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.63318630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60354127 PAW double counting = 61223.67497354 -59602.49254540 entropy T*S EENTRO = -0.00015774 eigenvalues EBANDS = -2665.23356448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89674112 eV energy without entropy = -411.89658338 energy(sigma->0) = -411.89668854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.6118626E-04 (-0.2469635E-07) number of electron 674.0000014 magnetization -0.0000871 augmentation part 200.1064287 magnetization 0.0002846 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.352934 electrons x Angstroem Tr[quadrupol] -14409.940489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003644 eV added-field ion interaction 11.435241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19369E-03 rms(broyden)= 0.18919E-03 rms(prec ) = 0.25034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9981 7.3766 4.3670 4.3670 2.3507 2.2655 1.8390 1.4037 1.2356 1.2356 1.1499 1.1499 0.9906 0.9906 0.8609 0.8609 0.7019 0.7019 0.0695 0.5837 0.5837 0.5634 0.5634 0.4170 0.4170 0.1674 0.1726 0.1843 0.3953 0.1992 0.3578 0.3578 0.3269 0.3153 0.3153 0.2298 0.2436 0.2478 0.2506 0.2718 0.2718 0.2776 0.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.08386753 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.66472356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60356597 PAW double counting = 61223.66069510 -59602.47831188 entropy T*S EENTRO = -0.00015854 eigenvalues EBANDS = -2665.18996839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89680231 eV energy without entropy = -411.89664376 energy(sigma->0) = -411.89674946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.5268284E-04 (-0.1743431E-07) number of electron 674.0000014 magnetization -0.0010488 augmentation part 200.1064388 magnetization -0.0005849 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.352653 electrons x Angstroem Tr[quadrupol] -14409.996024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003638 eV added-field ion interaction 12.478301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16576E-03 rms(broyden)= 0.16048E-03 rms(prec ) = 0.18836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0087 7.3853 4.6432 4.6432 2.4379 2.4379 1.8446 1.6617 1.2098 1.2098 1.2728 1.0353 1.0353 1.0486 0.8511 0.8511 0.7222 0.0693 0.6835 0.5891 0.5891 0.5759 0.5244 0.5244 0.3910 0.3910 0.1673 0.1717 0.1805 0.1920 0.2005 0.3599 0.3599 0.3377 0.3377 0.3200 0.3174 0.2329 0.2437 0.2466 0.2506 0.2715 0.2715 0.2837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.12693378 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.68433606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60357033 PAW double counting = 61223.63714758 -59602.45472184 entropy T*S EENTRO = -0.00015687 eigenvalues EBANDS = -2666.21352338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89685499 eV energy without entropy = -411.89669812 energy(sigma->0) = -411.89680270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2818 total energy-change (2. order) :-0.5035379E-04 (-0.3790476E-07) number of electron 674.0000014 magnetization -0.0006921 augmentation part 200.1064552 magnetization -0.0001100 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.352413 electrons x Angstroem Tr[quadrupol] -14409.997218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003633 eV added-field ion interaction 12.469820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13572E-03 rms(broyden)= 0.12922E-03 rms(prec ) = 0.13686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 7.4172 4.7620 4.7620 2.4419 2.4419 1.8427 1.7189 1.3601 1.1719 1.1719 1.0803 1.0803 0.9860 0.8708 0.8708 0.0692 0.7247 0.6773 0.6321 0.6321 0.5605 0.5605 0.5753 0.4040 0.4040 0.4127 0.1674 0.1712 0.1772 0.1839 0.1997 0.3537 0.3537 0.3157 0.3157 0.2332 0.2440 0.2440 0.2499 0.2702 0.2702 0.2872 0.3221 0.3238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.11845717 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.68486590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60351277 PAW double counting = 61223.61943011 -59602.43694417 entropy T*S EENTRO = -0.00015753 eigenvalues EBANDS = -2666.20456925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89690534 eV energy without entropy = -411.89674781 energy(sigma->0) = -411.89685283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2586 total energy-change (2. order) :-0.2140700E-04 (-0.2476718E-07) number of electron 674.0000014 magnetization 0.0002417 augmentation part 200.1064511 magnetization 0.0006700 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.352366 electrons x Angstroem Tr[quadrupol] -14409.996487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003632 eV added-field ion interaction 12.468175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11307E-03 rms(broyden)= 0.10518E-03 rms(prec ) = 0.11852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0014 6.9607 5.1902 2.8998 2.2565 2.2565 1.8265 1.6693 1.4171 1.1026 1.1026 0.9637 0.9637 0.8706 0.8706 0.7733 0.7733 0.0589 0.7057 0.6328 0.6328 0.5428 0.5428 0.1671 0.1706 0.1764 0.1991 0.4035 0.3943 0.3668 0.3668 0.3413 0.3226 0.3108 0.2328 0.2403 0.2861 0.2799 0.2647 0.2717 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.11681383 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.66165283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60342700 PAW double counting = 61223.62408864 -59602.44154899 entropy T*S EENTRO = -0.00015683 eigenvalues EBANDS = -2666.22612903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89692675 eV energy without entropy = -411.89676992 energy(sigma->0) = -411.89687447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2766 total energy-change (2. order) :-0.1631437E-04 (-0.3063379E-07) number of electron 674.0000014 magnetization 0.0001709 augmentation part 200.1064452 magnetization 0.0003100 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.352326 electrons x Angstroem Tr[quadrupol] -14409.996012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003632 eV added-field ion interaction 12.466732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64744E-04 rms(broyden)= 0.49704E-04 rms(prec ) = 0.54879E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0183 7.0153 5.3916 2.9945 2.8313 2.1952 1.8734 1.5820 1.4163 1.2388 1.2388 1.0194 1.0194 0.9520 0.8534 0.7636 0.7636 0.0613 0.7024 0.6292 0.6292 0.5655 0.5655 0.4609 0.3883 0.3883 0.1670 0.1707 0.1752 0.1952 0.3769 0.3520 0.3357 0.3229 0.3073 0.2323 0.2861 0.2404 0.2774 0.2619 0.2619 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.11537188 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.64310097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60335665 PAW double counting = 61223.63059927 -59602.44799115 entropy T*S EENTRO = -0.00015742 eigenvalues EBANDS = -2666.24325280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89694306 eV energy without entropy = -411.89678565 energy(sigma->0) = -411.89689059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) :-0.1811552E-04 (-0.4321403E-07) number of electron 674.0000014 magnetization 0.0000586 augmentation part 200.1064336 magnetization 0.0001408 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.352140 electrons x Angstroem Tr[quadrupol] -14409.462262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003628 eV added-field ion interaction 1.953672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12192E-03 rms(broyden)= 0.11463E-03 rms(prec ) = 0.16529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0491 7.6462 5.6203 3.3251 2.9304 2.2130 1.8027 1.4162 1.4162 1.5573 1.4629 1.0833 0.9715 0.9715 0.8921 0.8463 0.0511 0.7086 0.7086 0.7035 0.6071 0.6071 0.5604 0.5604 0.1670 0.1708 0.1751 0.1939 0.3969 0.3969 0.3848 0.3848 0.3585 0.3370 0.3233 0.3074 0.2315 0.2398 0.2864 0.2776 0.2489 0.2609 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60231521 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.61758873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60326707 PAW double counting = 61223.62913906 -59602.44646949 entropy T*S EENTRO = -0.00015682 eigenvalues EBANDS = -2655.75569895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89696118 eV energy without entropy = -411.89680436 energy(sigma->0) = -411.89690891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2588 total energy-change (2. order) :-0.1511834E-04 (-0.2417762E-07) number of electron 674.0000014 magnetization -0.0000645 augmentation part 200.1064441 magnetization -0.0000194 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.352154 electrons x Angstroem Tr[quadrupol] -14409.248647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003628 eV added-field ion interaction -2.249013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80049E-04 rms(broyden)= 0.68442E-04 rms(prec ) = 0.96164E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 7.7729 5.6260 3.4838 2.9246 2.1983 1.8258 1.8258 1.5046 1.3255 1.3255 1.2762 0.9641 0.9641 0.9832 0.8467 0.0336 0.7144 0.7144 0.7120 0.6259 0.6259 0.6201 0.5292 0.5129 0.1670 0.1707 0.1750 0.1945 0.3855 0.3855 0.3733 0.3733 0.3500 0.3261 0.3205 0.3053 0.2315 0.2391 0.2829 0.2492 0.2573 0.2625 0.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39962994 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.60431995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60323315 PAW double counting = 61223.62945751 -59602.44676247 entropy T*S EENTRO = -0.00015724 eigenvalues EBANDS = -2651.56628871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89697630 eV energy without entropy = -411.89681906 energy(sigma->0) = -411.89692389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2329 total energy-change (2. order) :-0.4661502E-05 (-0.1241581E-07) number of electron 674.0000014 magnetization -0.0000645 augmentation part 200.1064441 magnetization -0.0000194 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.352216 electrons x Angstroem Tr[quadrupol] -14409.194655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003629 eV added-field ion interaction -3.300290 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34835141 Ewald energy TEWEN = 353401.13759815 -Hartree energ DENC = -403189.59359900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60321399 PAW double counting = 61223.63423250 -59602.45155821 entropy T*S EENTRO = -0.00015733 eigenvalues EBANDS = -2650.52569578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89698096 eV energy without entropy = -411.89682363 energy(sigma->0) = -411.89692852 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0869 2 -74.0817 3 -74.0885 4 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1.00000 306 -0.9275 1.00000 307 -0.8805 1.00000 308 -0.8787 1.00000 309 -0.7565 1.00000 310 -0.7425 1.00000 311 -0.7361 1.00000 312 -0.7334 1.00000 313 -0.7277 1.00000 314 -0.7070 1.00000 315 -0.6573 1.00000 316 -0.6279 1.00000 317 -0.6183 1.00000 318 -0.5593 1.00004 319 -0.5365 1.00046 320 -0.5319 1.00072 321 -0.5254 1.00130 322 -0.4287 0.89169 323 -0.4181 0.76182 324 -0.3697 0.06252 325 -0.3666 0.03972 326 -0.3647 0.02669 327 -0.3613 0.00813 328 -0.3580 -0.00661 329 -0.3574 -0.00896 330 -0.3555 -0.01522 331 -0.3546 -0.01812 332 -0.3537 -0.02056 333 -0.3506 -0.02734 334 -0.3479 -0.03136 335 -0.3398 -0.03543 336 -0.3118 -0.01447 337 -0.3105 -0.01355 338 -0.3069 -0.01104 339 -0.1948 -0.00000 340 -0.1456 -0.00000 341 -0.1316 -0.00000 342 -0.1305 -0.00000 343 -0.1285 -0.00000 344 -0.1253 -0.00000 345 -0.1234 -0.00000 346 -0.1177 -0.00000 347 -0.1077 -0.00000 348 -0.1047 -0.00000 349 -0.1011 -0.00000 350 -0.0976 -0.00000 351 -0.0962 -0.00000 352 -0.0946 -0.00000 353 -0.0030 -0.00000 354 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5.0303 0.00000 407 5.1091 0.00000 408 5.1322 0.00000 409 5.1787 0.00000 410 5.1985 0.00000 411 5.2227 0.00000 412 5.2354 0.00000 413 5.3152 0.00000 414 5.5810 0.00000 415 5.6045 0.00000 416 5.6492 0.00000 417 5.6950 0.00000 418 5.7101 0.00000 419 5.7455 0.00000 420 5.7947 0.00000 421 5.8668 0.00000 422 6.1396 0.00000 423 6.1828 0.00000 424 6.1990 0.00000 425 6.2229 0.00000 426 6.2598 0.00000 427 6.2884 0.00000 428 6.3523 0.00000 429 6.3808 0.00000 430 6.5929 0.00000 431 6.6743 0.00000 432 6.7394 0.00000 433 6.7539 0.00000 434 6.8579 0.00000 435 6.8865 0.00000 436 6.9425 0.00000 437 6.9635 0.00000 438 6.9722 0.00000 439 6.9810 0.00000 440 7.0050 0.00000 441 7.0411 0.00000 442 7.1701 0.00000 443 7.2956 0.00000 444 7.3096 0.00000 445 7.3424 0.00000 446 7.3945 0.00000 447 7.5180 0.00000 448 7.6025 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -22.9008 1.00000 2 -20.8886 1.00000 3 -20.3897 1.00000 4 -18.8546 1.00000 5 -11.8512 1.00000 6 -9.7795 1.00000 7 -9.1006 1.00000 8 -8.9320 1.00000 9 -8.4904 1.00000 10 -8.4889 1.00000 11 -8.4259 1.00000 12 -8.2726 1.00000 13 -7.7867 1.00000 14 -7.6006 1.00000 15 -7.5978 1.00000 16 -7.4695 1.00000 17 -7.3381 1.00000 18 -7.2872 1.00000 19 -7.2692 1.00000 20 -7.2609 1.00000 21 -7.2572 1.00000 22 -7.1433 1.00000 23 -7.0860 1.00000 24 -7.0799 1.00000 25 -7.0246 1.00000 26 -6.9248 1.00000 27 -6.9226 1.00000 28 -6.8908 1.00000 29 -6.8615 1.00000 30 -6.8573 1.00000 31 -6.7828 1.00000 32 -6.7534 1.00000 33 -6.7189 1.00000 34 -6.6645 1.00000 35 -6.6411 1.00000 36 -6.6307 1.00000 37 -6.5753 1.00000 38 -6.5309 1.00000 39 -6.5219 1.00000 40 -6.5094 1.00000 41 -6.4957 1.00000 42 -6.4807 1.00000 43 -6.3885 1.00000 44 -6.3801 1.00000 45 -6.3646 1.00000 46 -6.3244 1.00000 47 -6.2767 1.00000 48 -6.2695 1.00000 49 -6.2137 1.00000 50 -6.2113 1.00000 51 -6.1842 1.00000 52 -6.1785 1.00000 53 -6.1628 1.00000 54 -6.1599 1.00000 55 -6.1378 1.00000 56 -6.1338 1.00000 57 -6.1186 1.00000 58 -6.1145 1.00000 59 -6.1106 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.80965 E6 (eV) : -19.9989 E8 (eV) : -17.8108 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 389085.64273388088.23199************ -443.11804 -11.18548 157.56608 Hartree399154.40060398401.18122************ -281.12027 -2.36923 156.36694 E(xc) -2989.46163 -2990.35644 -3008.49364 -0.73048 0.00009 -0.06701 Local ************************805969.92304 710.10183 18.68990 -313.63513 n-local 310.85530 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-.186E-03 0.158E-03 -.172E-02 ----------------------------------------------------------------------------------------------- -.299E+02 -.338E+02 -.274E-01 -.227E-12 0.568E-13 -.221E-10 0.299E+02 0.338E+02 -.338E+00 -.335E-03 0.346E-03 0.369E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02596 6.37460 0.03186 -0.005906 0.009549 -0.166975 9.64002 8.77475 0.03146 -0.003248 -0.003745 -0.186586 8.25440 6.37446 0.03210 0.004253 0.005992 -0.157373 6.86857 8.77510 0.03112 0.004300 0.009657 -0.190000 12.41170 3.97382 0.03187 -0.005374 -0.004633 -0.159420 11.02592 1.57365 0.03136 -0.003469 0.002859 -0.181220 9.64021 3.97403 0.03135 0.001398 0.000300 -0.185615 2.71057 1.57359 0.03166 -0.006568 0.003073 -0.164250 15.18359 8.77514 0.03185 -0.001993 0.011730 -0.163111 13.79759 6.37463 0.03182 -0.006317 0.009583 -0.165873 12.41176 8.77480 0.03164 -0.005213 0.002474 -0.176626 5.48251 6.37451 0.03195 0.001435 0.006644 -0.157738 8.25446 1.57346 0.03153 0.005361 -0.005582 -0.176963 6.86861 3.97400 0.03199 0.006436 -0.000053 -0.155609 5.48267 1.57358 0.03195 0.002623 -0.002526 -0.160082 4.09667 3.97401 0.03164 -0.000816 -0.000597 -0.173547 12.41179 7.17400 2.30434 -0.005547 -0.018224 0.131792 11.02617 4.77405 2.30401 0.008761 -0.006271 0.122236 9.64022 7.17436 2.30508 0.000300 -0.003224 0.160840 13.79899 4.77398 2.30600 0.043160 -0.012990 0.185991 11.02566 9.57457 2.30429 -0.017857 -0.011790 0.128046 4.09687 2.37459 2.30554 0.010861 0.030507 0.179977 8.25468 9.57478 2.30370 0.013597 -0.000145 0.106855 12.41345 2.37462 2.30583 0.065012 0.028988 0.192575 8.25379 4.77431 2.30466 -0.017469 0.012212 0.139154 6.86820 7.17412 2.30485 -0.002206 -0.014383 0.150910 5.48172 4.77393 2.30639 -0.023790 -0.006239 0.194201 15.18368 7.17293 2.30515 0.007311 -0.052259 0.151400 9.64019 2.37352 2.30412 0.010995 -0.009466 0.128660 13.79775 9.57473 2.30443 0.001919 -0.003767 0.140113 6.86721 2.37420 2.30518 -0.046134 0.015830 0.153280 16.56947 9.57402 2.30453 0.010789 -0.028463 0.137725 5.47933 3.17037 4.57099 0.003585 -0.002569 0.003728 4.09962 5.56606 4.57414 -0.019310 0.034559 -0.092692 2.71891 3.17163 4.57398 0.071138 0.011568 0.143896 12.41053 5.56662 4.55726 -0.004399 -0.003808 0.046598 6.87200 0.76896 4.55606 0.004919 0.009188 0.074640 11.02676 7.96768 4.55812 0.000180 0.006720 0.047139 4.09613 0.76537 4.55705 0.011118 0.001390 0.051529 13.79898 7.96969 4.55454 0.004831 0.008826 0.044601 9.63962 5.56510 4.55997 -0.001070 -0.014677 0.067053 8.25700 3.16660 4.55373 0.006239 -0.015944 0.051811 6.86828 5.56984 4.56666 0.021961 -0.042811 0.020057 11.02710 3.16543 4.55632 -0.007739 0.011292 0.065326 8.25337 7.96853 4.55791 0.000193 0.013153 0.036587 1.32265 0.76856 4.55395 0.003061 0.000582 0.063379 5.48112 7.96776 4.56006 0.005973 0.011266 0.041548 9.64118 0.76904 4.55980 -0.022519 0.006554 0.080340 6.89089 3.95036 6.85067 0.012682 -0.040394 -0.017974 5.48647 1.54222 6.85460 -0.024678 0.031612 0.013972 4.08902 3.95167 6.88914 0.006227 0.189563 -0.049939 8.25756 1.55657 6.87204 0.007721 0.070252 0.198828 5.48895 6.38003 6.86064 0.116020 0.098082 -0.293163 15.17941 8.76882 6.85852 0.026569 -0.029491 0.018083 13.78014 6.37214 6.85006 -0.012715 0.034413 -0.118843 12.41051 8.76048 6.86088 0.001481 0.006544 -0.025579 2.70514 1.54563 6.85615 0.008241 0.011904 0.019899 12.39849 3.95977 6.85854 0.009235 0.006328 0.008138 11.02678 1.55894 6.86362 0.001068 -0.000980 -0.039780 9.64706 3.95863 6.87096 -0.025421 0.002290 0.070188 9.64118 8.75622 6.86198 -0.002829 -0.002602 -0.018548 8.26722 6.36349 6.87210 -0.042155 0.004402 0.018409 6.87356 8.76443 6.85940 -0.016917 -0.029366 -0.002608 11.02427 6.36099 6.86452 -0.014636 -0.003169 -0.025789 7.93365 3.34655 9.36442 -0.865376 2.711175 -0.451028 7.79230 5.28771 9.12295 1.653631 1.825681 -1.167334 5.49424 4.60330 9.42747 -0.726083 -0.101099 -0.367043 4.55734 5.80660 9.38679 -0.479635 -1.670263 -0.651129 7.37133 4.70767 9.74862 -1.792707 -4.806146 -2.906309 4.55477 4.81431 9.11388 1.002036 1.493253 1.411358 8.91667 3.91715 11.15174 0.204944 0.849442 1.644951 6.25404 5.33710 11.53336 3.215673 -1.345179 0.994885 7.48042 4.25550 11.43884 -2.387144 0.693416 1.308053 ----------------------------------------------------------------------------------- total drift: 0.000421 -0.000447 0.003799 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -449.7066330202 eV energy without entropy= -449.7064756869 energy(sigma->0) = -449.70658058 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.217 7.204 7.796 5 0.376 0.217 7.203 7.796 6 0.377 0.216 7.205 7.798 7 0.376 0.217 7.204 7.796 8 0.376 0.217 7.204 7.796 9 0.376 0.217 7.204 7.797 10 0.376 0.217 7.203 7.796 11 0.376 0.217 7.203 7.796 12 0.376 0.217 7.203 7.796 13 0.376 0.216 7.204 7.797 14 0.376 0.217 7.203 7.796 15 0.376 0.217 7.203 7.796 16 0.377 0.216 7.203 7.796 17 0.367 0.277 7.198 7.841 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.199 7.841 21 0.367 0.276 7.199 7.842 22 0.366 0.275 7.199 7.841 23 0.367 0.276 7.199 7.842 24 0.367 0.276 7.198 7.841 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.199 7.841 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.200 7.841 29 0.367 0.277 7.196 7.840 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.200 7.842 32 0.367 0.277 7.197 7.841 33 0.365 0.273 7.196 7.834 34 0.365 0.271 7.200 7.836 35 0.366 0.275 7.189 7.829 36 0.365 0.273 7.198 7.836 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.197 7.835 39 0.365 0.273 7.197 7.836 40 0.366 0.273 7.198 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.273 7.198 7.837 43 0.365 0.272 7.198 7.836 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.837 46 0.366 0.273 7.197 7.836 47 0.366 0.274 7.195 7.835 48 0.366 0.273 7.198 7.837 49 0.371 0.217 7.217 7.805 50 0.374 0.213 7.206 7.794 51 0.352 0.218 7.194 7.764 52 0.373 0.216 7.200 7.790 53 0.368 0.211 7.222 7.801 54 0.375 0.215 7.203 7.792 55 0.375 0.212 7.212 7.799 56 0.376 0.215 7.200 7.792 57 0.375 0.213 7.204 7.792 58 0.375 0.213 7.205 7.792 59 0.375 0.214 7.202 7.791 60 0.374 0.216 7.203 7.793 61 0.376 0.215 7.201 7.792 62 0.379 0.219 7.208 7.807 63 0.375 0.215 7.201 7.791 64 0.376 0.215 7.201 7.792 65 0.650 0.134 0.056 0.840 66 1.171 0.702 0.375 2.248 67 1.120 0.629 0.327 2.076 68 1.100 0.550 0.307 1.957 69 0.153 0.634 0.000 0.787 70 0.149 0.632 0.000 0.780 71 0.156 0.621 0.000 0.777 72 0.157 0.609 0.000 0.766 73 0.535 0.637 0.099 1.271 -------------------------------------------------- tot 28.89 20.83 462.03 511.76 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 0.000 0.000 0.000 70 0.000 -0.000 0.000 -0.000 71 0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7017.492 User time (sec): 5643.246 System time (sec): 1374.247 Elapsed time (sec): 7030.343 Maximum memory used (kb): 216216. Average memory used (kb): N/A Minor page faults: 547866 Major page faults: 8 Voluntary context switches: 3857