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 2024.09.16 22:23:19 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 3 2.77 2 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 6 2.77 5 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 12 2.77 10 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 20 2.77 30 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 21 2.77 17 2.77 23 2.77 18 2.77 25 2.77 26 2.77 41 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 16 2.78 10 2.78 5 2.78 34 2.78 35 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 2 2.78 15 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 23 2.77 21 2.77 35 2.77 33 2.77 16 2.78 15 2.78 8 2.78 23 0.246 0.997 0.079- 46 2.76 39 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 5 2.78 8 2.78 6 2.78 35 2.78 25 0.496 0.497 0.079- 41 2.76 42 2.77 26 2.77 43 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 2.77 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- 20 2.77 28 2.77 43 2.77 22 2.77 31 2.77 26 2.77 25 2.77 34 2.78 16 2.78 12 2.78 14 2.78 33 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 9 2.78 34 2.78 29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 25 2.77 32 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 2.77 48 2.77 32 2.77 29 2.77 21 2.77 17 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 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 33 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 43 2.77 22 2.77 39 2.77 37 2.78 31 2.78 42 2.78 27 2.78 49 2.79 50 2.80 51 2.81 34 0.080 0.580 0.157- 33 2.76 35 2.76 43 2.77 47 2.77 27 2.78 40 2.78 36 2.78 20 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 36 2.77 39 2.77 22 2.77 44 2.78 20 2.78 46 2.78 24 2.78 58 2.80 57 2.80 51 2.80 36 0.830 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 38 2.77 44 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 2.77 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 2.77 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 36 2.77 43 2.77 19 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 2.77 41 2.77 48 2.77 37 2.77 44 2.77 43 2.78 33 2.78 49 2.78 60 2.82 52 2.82 43 0.329 0.580 0.157- 34 2.77 45 2.77 47 2.77 27 2.77 41 2.77 25 2.77 33 2.77 26 2.77 42 2.78 49 2.80 53 2.80 62 2.81 44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.80 60 2.81 59 2.81 45 0.330 0.830 0.157- 26 2.76 19 2.76 43 2.77 23 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 39 2.77 45 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 2.77 40 2.77 43 2.77 34 2.77 32 2.77 48 2.77 45 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 2.77 46 2.77 44 2.77 42 2.77 29 2.77 37 2.77 40 2.77 47 2.77 54 2.80 59 2.80 52 2.81 49 0.416 0.412 0.236- 60 2.76 52 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80 51 2.80 53 2.80 50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80 33 2.80 51 0.163 0.411 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.80 33 2.81 34 2.82 52 0.664 0.162 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 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 55 2.79 34 2.80 47 2.80 43 2.80 51 2.80 49 2.80 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 53 2.79 34 2.79 51 2.80 40 2.80 56 0.663 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 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 2.77 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 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80 36 2.81 59 0.913 0.162 0.236- 58 2.76 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 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 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 2.59 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 0.663 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 0.542 0.346 0.323- 69 1.58 66 1.94 66 0.427 0.547 0.315- 69 0.91 65 1.94 67 2.40 62 2.59 67 0.252 0.481 0.324- 70 0.96 68 1.46 66 2.40 68 0.111 0.600 0.323- 70 0.96 67 1.46 53 2.75 69 0.421 0.494 0.338- 66 0.91 65 1.58 70 0.161 0.504 0.314- 67 0.96 68 0.96 71 0.588 0.412 0.383- 72 0.298 0.548 0.396- 73 0.451 0.450 0.392- 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) 0.662583330 0.663919970 0.001178550 0.412584390 0.913909980 0.001172600 0.412592550 0.663913530 0.001182220 0.162587710 0.913926440 0.001166880 0.912587110 0.413900940 0.001178210 0.912585840 0.163911350 0.001170780 0.662591340 0.413912230 0.001170690 0.162578760 0.163908860 0.001174580 0.912580930 0.913928090 0.001178090 0.912578200 0.663921610 0.001177770 0.662584620 0.913911470 0.001175350 0.162584100 0.663915660 0.001179620 0.662600170 0.163903110 0.001173350 0.412597440 0.413910210 0.001180090 0.412594840 0.163908590 0.001179840 0.162587720 0.413911170 0.001175150 0.745931530 0.747217900 0.079224540 0.745930090 0.497239070 0.079219030 0.495929950 0.747234140 0.079235890 0.995975720 0.497237420 0.079250790 0.495917080 0.997227070 0.079223860 0.245907860 0.247282460 0.079242810 0.245940600 0.997236850 0.079214270 0.995963420 0.247285050 0.079247130 0.495898710 0.497248380 0.079229860 0.245921110 0.747224030 0.079232400 0.245891490 0.497232290 0.079257030 0.995961650 0.747166750 0.079237650 0.745926430 0.247232730 0.079220740 0.745926460 0.997234070 0.079225400 0.495862460 0.247264960 0.079238190 0.995940760 0.997200830 0.079227550 0.329149410 0.330212990 0.157341960 0.079993770 0.579682440 0.157489010 0.080032840 0.330333920 0.157387410 0.829529100 0.579785790 0.156843470 0.579818740 0.080095290 0.156792140 0.579693940 0.829843350 0.156870240 0.329619980 0.079730730 0.156835760 0.829623850 0.830061240 0.156748360 0.579676380 0.579646460 0.156926930 0.579853770 0.329835850 0.156730090 0.329422430 0.580189730 0.157167680 0.829818480 0.329679900 0.156799700 0.329505630 0.829912810 0.156871180 0.079295300 0.080067390 0.156721680 0.079476600 0.829857410 0.156933090 0.829616940 0.080103160 0.156916490 0.415762570 0.411519340 0.235739610 0.414653650 0.160577970 0.235924040 0.163183090 0.411404290 0.237193710 0.663827460 0.162017250 0.236431500 0.162791400 0.664351220 0.236283210 0.912452750 0.913353890 0.236059490 0.911149770 0.663648360 0.235827020 0.663215270 0.912431140 0.236159580 0.163536710 0.160956960 0.235973850 0.912082850 0.412422990 0.236061880 0.913413040 0.162389980 0.236259520 0.664073570 0.412308500 0.236450740 0.413645680 0.911985110 0.236192010 0.414394800 0.662786150 0.236523580 0.163593880 0.912888670 0.236096260 0.663138390 0.662513000 0.236283670 0.542484860 0.346417660 0.322658060 0.426622360 0.546875390 0.315271120 0.252253110 0.480531970 0.324197330 0.111233010 0.600257350 0.322828030 0.421113330 0.494368770 0.338403120 0.161134500 0.503674010 0.314056800 0.587586030 0.411605360 0.383065160 0.297725030 0.548068240 0.395566610 0.450745530 0.449550180 0.392359360 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) 0.66258333 0.66391997 0.00117855 0.41258439 0.91390998 0.00117260 0.41259255 0.66391353 0.00118222 0.16258771 0.91392644 0.00116688 0.91258711 0.41390094 0.00117821 0.91258584 0.16391135 0.00117078 0.66259134 0.41391223 0.00117069 0.16257876 0.16390886 0.00117458 0.91258093 0.91392809 0.00117809 0.91257820 0.66392161 0.00117777 0.66258462 0.91391147 0.00117535 0.16258410 0.66391566 0.00117962 0.66260017 0.16390311 0.00117335 0.41259744 0.41391021 0.00118009 0.41259484 0.16390859 0.00117984 0.16258772 0.41391117 0.00117515 0.74593153 0.74721790 0.07922454 0.74593009 0.49723907 0.07921903 0.49592995 0.74723414 0.07923589 0.99597572 0.49723742 0.07925079 0.49591708 0.99722707 0.07922386 0.24590786 0.24728246 0.07924281 0.24594060 0.99723685 0.07921427 0.99596342 0.24728505 0.07924713 0.49589871 0.49724838 0.07922986 0.24592111 0.74722403 0.07923240 0.24589149 0.49723229 0.07925703 0.99596165 0.74716675 0.07923765 0.74592643 0.24723273 0.07922074 0.74592646 0.99723407 0.07922540 0.49586246 0.24726496 0.07923819 0.99594076 0.99720083 0.07922755 0.32914941 0.33021299 0.15734196 0.07999377 0.57968244 0.15748901 0.08003284 0.33033392 0.15738741 0.82952910 0.57978579 0.15684347 0.57981874 0.08009529 0.15679214 0.57969394 0.82984335 0.15687024 0.32961998 0.07973073 0.15683576 0.82962385 0.83006124 0.15674836 0.57967638 0.57964646 0.15692693 0.57985377 0.32983585 0.15673009 0.32942243 0.58018973 0.15716768 0.82981848 0.32967990 0.15679970 0.32950563 0.82991281 0.15687118 0.07929530 0.08006739 0.15672168 0.07947660 0.82985741 0.15693309 0.82961694 0.08010316 0.15691649 0.41576257 0.41151934 0.23573961 0.41465365 0.16057797 0.23592404 0.16318309 0.41140429 0.23719371 0.66382746 0.16201725 0.23643150 0.16279140 0.66435122 0.23628321 0.91245275 0.91335389 0.23605949 0.91114977 0.66364836 0.23582702 0.66321527 0.91243114 0.23615958 0.16353671 0.16095696 0.23597385 0.91208285 0.41242299 0.23606188 0.91341304 0.16238998 0.23625952 0.66407357 0.41230850 0.23645074 0.41364568 0.91198511 0.23619201 0.41439480 0.66278615 0.23652358 0.16359388 0.91288867 0.23609626 0.66313839 0.66251300 0.23628367 0.54248486 0.34641766 0.32265806 0.42662236 0.54687539 0.31527112 0.25225311 0.48053197 0.32419733 0.11123301 0.60025735 0.32282803 0.42111333 0.49436877 0.33840312 0.16113450 0.50367401 0.31405680 0.58758603 0.41160536 0.38306516 0.29772503 0.54806824 0.39556661 0.45074553 0.44955018 0.39235936 position of ions in cartesian coordinates (Angst): 11.02640139 6.37465186 0.03423972 9.64049529 8.77494009 0.03406686 8.25474309 6.37459003 0.03434634 6.86889853 8.77509813 0.03390068 12.41220028 3.97408501 0.03422984 11.02638156 1.57380082 0.03401398 9.64058494 3.97419341 0.03401137 2.71111481 1.57377691 0.03412438 15.18400696 8.77511397 0.03422636 13.79807842 6.37466761 0.03421706 12.41223092 8.77495439 0.03414675 5.48293640 6.37461048 0.03427081 8.25476994 1.57372170 0.03408865 6.86891656 3.97417401 0.03428446 5.48301640 1.57377432 0.03427720 4.09708930 3.97418323 0.03414094 12.41223235 7.17443999 2.30166393 11.02647139 4.77425911 2.30150385 9.64058004 7.17459591 2.30199368 13.79869296 4.77424327 2.30242656 11.02626051 9.57491217 2.30164418 4.09715348 2.37429158 2.30219472 8.25485067 9.57500607 2.30136556 12.41295827 2.37431645 2.30232023 8.25445027 4.77434850 2.30181849 6.86870117 7.17449884 2.30189228 5.48255622 4.77419401 2.30260785 15.18400755 7.17394887 2.30204481 9.64053332 2.37381410 2.30155353 13.79812812 9.57497938 2.30168892 6.86827794 2.37412355 2.30206050 16.56982722 9.57466023 2.30175138 5.47976535 3.17055210 4.57116336 4.10032314 5.56584214 4.57543552 2.71850540 3.17171321 4.57248379 12.41091876 5.56683446 4.55668102 6.87239615 0.76903786 4.55518976 11.02720293 7.96777126 4.55745876 4.09644678 0.76553752 4.55645703 13.79935853 7.96986334 4.55391785 9.64005445 5.56549668 4.55910574 8.25720868 3.16693097 4.55338706 6.86852570 5.57071290 4.56610011 11.02767774 3.16543361 4.55540940 8.25377539 7.96843819 4.55748607 1.32298853 0.76876997 4.55314273 5.48142161 7.96790626 4.55928470 9.64192726 0.76911342 4.55880243 6.89075437 3.95121799 6.84880414 5.48737910 1.54179525 6.85416228 4.08979334 3.95011333 6.89104926 8.25792261 1.55561455 6.86890522 5.48764922 6.37879253 6.86459704 15.17940279 8.76960077 6.85809743 13.78072682 6.37204399 6.85134362 12.41101674 8.76074095 6.86100529 2.70537179 1.54543414 6.85560938 12.39841666 3.95989442 6.85816687 11.02711900 1.55919333 6.86390878 9.64812808 3.95879514 6.86946419 9.64159129 8.75645838 6.86194746 8.26847488 6.36376545 6.87158036 6.87430101 8.76513394 6.85916569 11.02475582 6.36114279 6.86461040 7.93482376 3.32614183 9.37399472 7.76149518 5.25084405 9.15938630 5.46050948 4.61384528 9.41871422 4.56072542 5.76339289 9.37893276 7.40934933 4.74669982 9.83142668 4.57857335 4.83604442 9.12410737 8.79622061 3.95204391 11.12896664 6.33903597 5.26229724 11.49216391 7.48942896 4.31637249 11.39898556 -------------------------------------------------------------------------------------------------------- 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 4661 (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 : 9008 total energy-change (2. order) : 0.4241672E+04 (-0.2539591E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14440.399601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004083 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635432 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -404071.84632658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28402643 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00334371 eigenvalues EBANDS = 2468.77904660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4241.67157710 eV energy without entropy = 4241.67492081 energy(sigma->0) = 4241.67269167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4338313E+04 (-0.3932308E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14440.399601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004083 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635432 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -404071.84632658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28402643 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00255055 eigenvalues EBANDS = -1869.53969610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.64127135 eV energy without entropy = -96.64382190 energy(sigma->0) = -96.64212153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3256395E+03 (-0.3039382E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14440.399601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004083 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635432 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -404071.84632658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28402643 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01265210 eigenvalues EBANDS = -2195.18933526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.28080896 eV energy without entropy = -422.29346105 energy(sigma->0) = -422.28502632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8718582E+01 (-0.8575862E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14440.399601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004083 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635432 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -404071.84632658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28402643 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01928138 eigenvalues EBANDS = -2203.91454627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.99939069 eV energy without entropy = -431.01867207 energy(sigma->0) = -431.00581782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.2937826E+00 (-0.2930543E+00) number of electron 674.0000013 magnetization 69.9181786 augmentation part 188.0976226 magnetization 53.0363653 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14440.399601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10426E+02 rms(broyden)= 0.10426E+02 rms(prec ) = 0.10510E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635432 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -404071.84632658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28402643 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01930733 eigenvalues EBANDS = -2204.20835482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.29317328 eV energy without entropy = -431.31248061 energy(sigma->0) = -431.29960906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9671 total energy-change (2. order) : 0.2357542E+02 (-0.1055539E+02) number of electron 674.0000014 magnetization 68.0739117 augmentation part 200.8203780 magnetization 52.7410304 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.687007 electrons x Angstroem Tr[quadrupol] -14424.049379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.083259 eV added-field ion interaction 24.481491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86889E+01 rms(broyden)= 0.86877E+01 rms(prec ) = 0.10046E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 0.7229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.05050305 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403135.45658602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.23701650 PAW double counting = 52390.38204473 -50683.23011440 entropy T*S EENTRO = -0.00349636 eigenvalues EBANDS = -3055.64702030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.71775646 eV energy without entropy = -407.71426010 energy(sigma->0) = -407.71659101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11976 total energy-change (2. order) :-0.6174412E+03 (-0.6323038E+02) number of electron 674.0000013 magnetization 66.7694780 augmentation part 179.7642035 magnetization 50.8794818 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -8.540065 electrons x Angstroem Tr[quadrupol] -14432.883914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -2.133636 eV added-field ion interaction -353.253787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17851E+02 rms(broyden)= 0.17851E+02 rms(prec ) = 0.24222E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4444 0.8181 0.0707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 998.26484766 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403979.09428834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.05710957 PAW double counting = 55098.05201381 -53410.29758538 entropy T*S EENTRO = -0.00121031 eigenvalues EBANDS = -2422.08976958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.15898623 eV energy without entropy = -1025.15777592 energy(sigma->0) = -1025.15858279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10053 total energy-change (2. order) : 0.4986296E+03 (-0.9610034E+01) number of electron 674.0000013 magnetization 63.3413049 augmentation part 191.9457973 magnetization 50.6717740 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.669019 electrons x Angstroem Tr[quadrupol] -14442.893652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.081493 eV added-field ion interaction -54.098695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10850E+02 rms(broyden)= 0.10850E+02 rms(prec ) = 0.12422E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5335 1.2035 0.1986 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.47208317 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403985.00112649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.84476621 PAW double counting = 56944.95640162 -55278.29745681 entropy T*S EENTRO = 0.00546917 eigenvalues EBANDS = -2196.45938484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.52935163 eV energy without entropy = -526.53482080 energy(sigma->0) = -526.53117469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10354 total energy-change (2. order) :-0.1033864E+03 (-0.8893891E+01) number of electron 674.0000014 magnetization 60.0277343 augmentation part 193.7314588 magnetization 42.3098794 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -4.602386 electrons x Angstroem Tr[quadrupol] -14427.392392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.619675 eV added-field ion interaction -162.910975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12409E+02 rms(broyden)= 0.12409E+02 rms(prec ) = 0.17378E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 1.9581 0.4882 0.3080 0.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1190.12162102 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403426.95438364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.97371747 PAW double counting = 61185.10788753 -59555.16917836 entropy T*S EENTRO = 0.00846539 eigenvalues EBANDS = -2719.95374348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -629.91571773 eV energy without entropy = -629.92418312 energy(sigma->0) = -629.91853953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) : 0.2106069E+03 (-0.4919112E+01) number of electron 674.0000014 magnetization 58.6897546 augmentation part 196.4256713 magnetization 43.8678067 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -5.050810 electrons x Angstroem Tr[quadrupol] -14475.211664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.746311 eV added-field ion interaction -208.923209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60126E+01 rms(broyden)= 0.60125E+01 rms(prec ) = 0.88792E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 1.7211 0.6014 0.6014 0.2597 0.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.98275076 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -404316.96058376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 384.11581089 PAW double counting = 64809.59882914 -63195.05628556 entropy T*S EENTRO = -0.01217846 eigenvalues EBANDS = -1565.92708971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.30885037 eV energy without entropy = -419.29667190 energy(sigma->0) = -419.30479088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) : 0.5842031E+02 (-0.2952361E+01) number of electron 674.0000014 magnetization 57.4009283 augmentation part 200.8702027 magnetization 42.0693391 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -2.371771 electrons x Angstroem Tr[quadrupol] -14468.243584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.164567 eV added-field ion interaction -119.335987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32532E+01 rms(broyden)= 0.32524E+01 rms(prec ) = 0.34945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6424 1.8175 0.6447 0.6447 0.1104 0.3980 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1234.15171627 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -404081.12859016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 385.23579203 PAW double counting = 63743.10707245 -62119.05974442 entropy T*S EENTRO = -0.00358019 eigenvalues EBANDS = -1844.14110002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.88853770 eV energy without entropy = -360.88495751 energy(sigma->0) = -360.88734431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) : 0.1820342E+01 (-0.9332139E+00) number of electron 674.0000014 magnetization 56.0826873 augmentation part 201.4551452 magnetization 40.2471941 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -1.122899 electrons x Angstroem Tr[quadrupol] -14459.792256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036887 eV added-field ion interaction -56.498791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24041E+01 rms(broyden)= 0.24039E+01 rms(prec ) = 0.27942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6410 1.9796 0.6148 0.6148 0.4543 0.4543 0.1103 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.11659198 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403896.90014737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 381.12044775 PAW double counting = 63972.76259144 -62353.04628408 entropy T*S EENTRO = 0.00569504 eigenvalues EBANDS = -2081.07698672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.06819562 eV energy without entropy = -359.07389066 energy(sigma->0) = -359.07009397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.1345717E+01 (-0.4412895E+00) number of electron 674.0000014 magnetization 55.2330828 augmentation part 201.3018055 magnetization 39.7145477 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.556617 electrons x Angstroem Tr[quadrupol] -14453.281733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009064 eV added-field ion interaction -42.952801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17090E+01 rms(broyden)= 0.17089E+01 rms(prec ) = 0.17973E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6143 1.9687 0.6705 0.6705 0.4794 0.4794 0.1103 0.2844 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.69040586 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403808.29785337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.28765752 PAW double counting = 64336.29547809 -62720.16017422 entropy T*S EENTRO = -0.01851133 eigenvalues EBANDS = -2178.16081162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.41391274 eV energy without entropy = -360.39540140 energy(sigma->0) = -360.40774229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.2114706E+01 (-0.1625991E+00) number of electron 674.0000014 magnetization 54.6241536 augmentation part 201.0856556 magnetization 38.5949448 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.424204 electrons x Angstroem Tr[quadrupol] -14451.417597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005264 eV added-field ion interaction -26.406520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14568E+01 rms(broyden)= 0.14568E+01 rms(prec ) = 0.14894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5808 1.9509 0.6846 0.6846 0.4845 0.4845 0.1103 0.2632 0.2824 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.24048675 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403773.91866601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.19783555 PAW double counting = 64172.64341836 -62555.47384942 entropy T*S EENTRO = -0.00956527 eigenvalues EBANDS = -2230.15817526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.52861895 eV energy without entropy = -362.51905368 energy(sigma->0) = -362.52543053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.2402794E+01 (-0.8321211E-01) number of electron 674.0000014 magnetization 51.8849533 augmentation part 200.8971952 magnetization 35.7137759 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.434688 electrons x Angstroem Tr[quadrupol] -14451.387172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005528 eV added-field ion interaction -24.465252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12785E+01 rms(broyden)= 0.12785E+01 rms(prec ) = 0.13047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6612 1.9545 1.0273 1.0273 0.5930 0.5930 0.1103 0.4621 0.3773 0.2572 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.18149076 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403778.30630113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38385852 PAW double counting = 63999.78696968 -62381.27035296 entropy T*S EENTRO = -0.00932816 eigenvalues EBANDS = -2229.64764587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.93141282 eV energy without entropy = -364.92208466 energy(sigma->0) = -364.92830344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12196 total energy-change (2. order) :-0.1012770E+02 (-0.3307800E+00) number of electron 674.0000014 magnetization 48.3685354 augmentation part 200.4389859 magnetization 32.5735394 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.250248 electrons x Angstroem Tr[quadrupol] -14449.119802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001832 eV added-field ion interaction -12.591259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13207E+01 rms(broyden)= 0.13207E+01 rms(prec ) = 0.14019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7048 1.9892 1.3160 1.3160 0.6350 0.6350 0.6148 0.1103 0.3819 0.2983 0.2532 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.05917973 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403753.97675012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.57633833 PAW double counting = 63768.49360790 -62149.29062435 entropy T*S EENTRO = 0.00015421 eigenvalues EBANDS = -2269.87091268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.05911064 eV energy without entropy = -375.05926485 energy(sigma->0) = -375.05916204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12393 total energy-change (2. order) :-0.6817937E+01 (-0.3876859E+00) number of electron 674.0000014 magnetization 48.0560399 augmentation part 200.8129253 magnetization 33.1347769 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.404640 electrons x Angstroem Tr[quadrupol] -14441.733507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004790 eV added-field ion interaction 23.981407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15297E+01 rms(broyden)= 0.15288E+01 rms(prec ) = 0.15839E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6575 1.8973 1.3145 1.3145 0.6418 0.6418 0.6920 0.1103 0.3266 0.3266 0.2457 0.2083 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.62888778 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403616.67548463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40527724 PAW double counting = 63534.93058752 -61916.48632158 entropy T*S EENTRO = -0.00359259 eigenvalues EBANDS = -2445.62629760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.87704754 eV energy without entropy = -381.87345494 energy(sigma->0) = -381.87585001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10321 total energy-change (2. order) : 0.1174833E+01 (-0.3925659E-01) number of electron 674.0000014 magnetization 47.0700645 augmentation part 200.8016858 magnetization 32.1670199 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.388988 electrons x Angstroem Tr[quadrupol] -14441.716490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004427 eV added-field ion interaction 27.696119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13718E+01 rms(broyden)= 0.13717E+01 rms(prec ) = 0.14205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6554 1.9258 1.3611 1.3611 0.6286 0.6286 0.6618 0.3868 0.3868 0.1103 0.3326 0.2849 0.2513 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.34396310 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403612.12274639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.13087360 PAW double counting = 63466.60909886 -61848.01060544 entropy T*S EENTRO = -0.00274935 eigenvalues EBANDS = -2453.59994489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.70221416 eV energy without entropy = -380.69946481 energy(sigma->0) = -380.70129771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11181 total energy-change (2. order) :-0.1054288E+01 (-0.1060165E+00) number of electron 674.0000014 magnetization 44.6753337 augmentation part 200.3099984 magnetization 29.8713200 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.306364 electrons x Angstroem Tr[quadrupol] -14442.068489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002746 eV added-field ion interaction 20.899165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84187E+00 rms(broyden)= 0.84070E+00 rms(prec ) = 0.87875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6629 2.0192 1.4074 1.4074 0.7195 0.7195 0.6125 0.4193 0.4193 0.4275 0.1103 0.3075 0.2573 0.2528 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.54869022 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403634.46851338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02865173 PAW double counting = 63391.02839351 -61772.31394371 entropy T*S EENTRO = 0.00536494 eigenvalues EBANDS = -2424.53504170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.75650206 eV energy without entropy = -381.76186700 energy(sigma->0) = -381.75829038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12643 total energy-change (2. order) :-0.1768201E+01 (-0.2025107E+00) number of electron 674.0000014 magnetization 43.7695231 augmentation part 200.6586193 magnetization 29.7425705 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.530534 electrons x Angstroem Tr[quadrupol] -14438.653984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008234 eV added-field ion interaction 36.191338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11815E+01 rms(broyden)= 0.11811E+01 rms(prec ) = 0.13069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6704 1.6880 1.5535 1.5535 0.8564 0.8564 0.5865 0.5865 0.6305 0.1103 0.3620 0.2766 0.2766 0.2820 0.2370 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.83537480 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403579.07359360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21851147 PAW double counting = 63198.41457758 -61579.06815034 entropy T*S EENTRO = -0.02179302 eigenvalues EBANDS = -2496.77952679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52470356 eV energy without entropy = -383.50291053 energy(sigma->0) = -383.51743922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10700 total energy-change (2. order) : 0.9836808E-01 (-0.2343313E-01) number of electron 674.0000014 magnetization 43.4633888 augmentation part 200.3542305 magnetization 30.2163869 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.504708 electrons x Angstroem Tr[quadrupol] -14438.673202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007452 eV added-field ion interaction 34.429600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85653E+00 rms(broyden)= 0.85612E+00 rms(prec ) = 0.98534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6474 1.7837 1.5415 1.5415 0.8611 0.8611 0.6965 0.5789 0.5789 0.1103 0.3498 0.2953 0.2953 0.2679 0.2490 0.1999 0.1469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.07441874 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403586.64097132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48506486 PAW double counting = 63095.40947949 -61475.11346436 entropy T*S EENTRO = -0.01081501 eigenvalues EBANDS = -2488.57994422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42633547 eV energy without entropy = -383.41552046 energy(sigma->0) = -383.42273047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.5484948E+00 (-0.4857085E-02) number of electron 674.0000014 magnetization 41.6658850 augmentation part 200.3326223 magnetization 28.5263149 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.492680 electrons x Angstroem Tr[quadrupol] -14438.848219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007101 eV added-field ion interaction 33.609070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81567E+00 rms(broyden)= 0.81563E+00 rms(prec ) = 0.93495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6914 1.7017 1.7017 1.5323 1.0544 1.0544 0.6476 0.6476 0.5894 0.5894 0.4419 0.4419 0.1103 0.2983 0.2609 0.2609 0.1997 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.25424010 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403591.83228777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.95404902 PAW double counting = 63088.61995432 -61468.19775229 entropy T*S EENTRO = -0.01003464 eigenvalues EBANDS = -2482.71289536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.97483027 eV energy without entropy = -383.96479563 energy(sigma->0) = -383.97148539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12972 total energy-change (2. order) :-0.1240856E+01 (-0.3597245E-01) number of electron 674.0000014 magnetization 37.6120549 augmentation part 200.3402099 magnetization 25.1266374 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.508139 electrons x Angstroem Tr[quadrupol] -14438.965798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007554 eV added-field ion interaction 33.147521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79884E+00 rms(broyden)= 0.79880E+00 rms(prec ) = 0.88639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7434 2.3802 2.3802 1.2453 1.2453 0.9105 0.7073 0.7073 0.6834 0.6834 0.4061 0.4061 0.1103 0.2993 0.2993 0.2610 0.2518 0.1996 0.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.79223808 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403598.93949475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.19601980 PAW double counting = 63039.88591032 -61419.06446425 entropy T*S EENTRO = -0.00359702 eigenvalues EBANDS = -2476.03219504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.21568652 eV energy without entropy = -385.21208950 energy(sigma->0) = -385.21448751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14570 total energy-change (2. order) :-0.2505316E+01 (-0.1307727E+00) number of electron 674.0000014 magnetization 35.0059037 augmentation part 200.2816854 magnetization 23.6598762 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.508757 electrons x Angstroem Tr[quadrupol] -14439.171233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007572 eV added-field ion interaction 30.151956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61872E+00 rms(broyden)= 0.61868E+00 rms(prec ) = 0.63790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 3.3397 2.0439 1.3747 1.3747 0.7690 0.7690 0.6403 0.6403 0.6749 0.6749 0.3771 0.3771 0.1103 0.3022 0.2664 0.2664 0.2339 0.2000 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.79665485 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403615.82377789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.40205439 PAW double counting = 62877.27745709 -61255.19993514 entropy T*S EENTRO = -0.00849255 eigenvalues EBANDS = -2458.11485931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.72100223 eV energy without entropy = -387.71250968 energy(sigma->0) = -387.71817138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13205 total energy-change (2. order) :-0.3354503E+01 (-0.5132980E-01) number of electron 674.0000014 magnetization 33.2073836 augmentation part 200.2275020 magnetization 22.5880125 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.539245 electrons x Angstroem Tr[quadrupol] -14438.916313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008507 eV added-field ion interaction 30.349975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59267E+00 rms(broyden)= 0.59266E+00 rms(prec ) = 0.60997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7695 3.6297 1.9637 1.4451 1.4451 0.7947 0.7947 0.6371 0.6371 0.6812 0.6812 0.3886 0.3886 0.1103 0.3229 0.3229 0.2617 0.2617 0.2284 0.1996 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.99373887 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403614.94252018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.72522390 PAW double counting = 62828.77291374 -61206.43915230 entropy T*S EENTRO = -0.01194956 eigenvalues EBANDS = -2460.12365641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.07550560 eV energy without entropy = -391.06355604 energy(sigma->0) = -391.07152241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12076 total energy-change (2. order) :-0.2546626E+01 (-0.2617835E-01) number of electron 674.0000014 magnetization 30.2554804 augmentation part 200.1710051 magnetization 20.1742703 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.528307 electrons x Angstroem Tr[quadrupol] -14438.939301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008165 eV added-field ion interaction 28.158124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54538E+00 rms(broyden)= 0.54538E+00 rms(prec ) = 0.56273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8074 4.1685 1.9166 1.5713 1.5713 0.9010 0.9010 0.6557 0.6557 0.6931 0.6931 0.5994 0.4008 0.4008 0.1103 0.2899 0.2899 0.2614 0.2614 0.2222 0.1998 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.80222965 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403615.27922640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.57453014 PAW double counting = 62828.47966477 -61206.23503044 entropy T*S EENTRO = -0.01343861 eigenvalues EBANDS = -2457.90075704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.62213159 eV energy without entropy = -393.60869298 energy(sigma->0) = -393.61765206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13396 total energy-change (2. order) :-0.3984153E+01 (-0.6045316E-01) number of electron 674.0000014 magnetization 26.6467671 augmentation part 200.1007829 magnetization 17.6967378 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.435633 electrons x Angstroem Tr[quadrupol] -14439.368052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005552 eV added-field ion interaction 21.918909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55014E+00 rms(broyden)= 0.55009E+00 rms(prec ) = 0.56717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8409 4.8560 1.9132 1.7226 1.7226 0.9851 0.9851 0.7323 0.7323 0.6539 0.6539 0.6524 0.3922 0.3922 0.1103 0.3210 0.3210 0.2610 0.2610 0.2313 0.2086 0.1999 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.56562829 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403617.70125763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.02831130 PAW double counting = 62818.70133509 -61196.58049960 entropy T*S EENTRO = -0.02299067 eigenvalues EBANDS = -2449.54670802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.60628491 eV energy without entropy = -397.58329423 energy(sigma->0) = -397.59862135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13763 total energy-change (2. order) :-0.3686804E+01 (-0.7584927E-01) number of electron 674.0000014 magnetization 24.5947010 augmentation part 200.0187259 magnetization 17.2384362 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.313445 electrons x Angstroem Tr[quadrupol] -14439.800833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002874 eV added-field ion interaction 13.900639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56025E+00 rms(broyden)= 0.56016E+00 rms(prec ) = 0.57207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8390 5.1533 1.9459 1.7874 1.7874 1.0275 1.0275 0.7470 0.7470 0.6471 0.6471 0.6450 0.1103 0.4028 0.3631 0.3631 0.3406 0.2557 0.2557 0.2346 0.2346 0.1999 0.1924 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.55003566 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403616.39899726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.76183434 PAW double counting = 62805.73662886 -61183.74550785 entropy T*S EENTRO = -0.03174214 eigenvalues EBANDS = -2443.11523721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.29308927 eV energy without entropy = -401.26134713 energy(sigma->0) = -401.28250855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11822 total energy-change (2. order) :-0.1270620E+01 (-0.1650234E-01) number of electron 674.0000014 magnetization 24.3871736 augmentation part 199.9446819 magnetization 17.9907671 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.232051 electrons x Angstroem Tr[quadrupol] -14440.264503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001575 eV added-field ion interaction 9.598622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58776E+00 rms(broyden)= 0.58773E+00 rms(prec ) = 0.60293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8093 5.1044 1.9389 1.7704 1.7704 1.0173 1.0173 0.7487 0.7487 0.6479 0.6479 0.6509 0.4190 0.3710 0.3710 0.1103 0.1805 0.3270 0.2596 0.2596 0.2481 0.2349 0.1998 0.1934 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.24931709 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403621.22678031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66584868 PAW double counting = 62778.72015525 -61156.54005603 entropy T*S EENTRO = -0.03176477 eigenvalues EBANDS = -2434.35032528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.56370903 eV energy without entropy = -402.53194426 energy(sigma->0) = -402.55312077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10650 total energy-change (2. order) :-0.6793170E-01 (-0.9055977E-03) number of electron 674.0000014 magnetization 25.4391528 augmentation part 199.9397516 magnetization 19.1584488 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.224558 electrons x Angstroem Tr[quadrupol] -14440.297974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001475 eV added-field ion interaction 8.618678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59162E+00 rms(broyden)= 0.59162E+00 rms(prec ) = 0.60735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8263 5.0760 1.9477 1.7614 1.7614 1.0367 1.0323 1.0323 0.7676 0.7676 0.6479 0.6479 0.6352 0.4851 0.3807 0.3807 0.1103 0.3261 0.2765 0.2765 0.2558 0.2558 0.2226 0.1997 0.1921 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.26947382 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403621.80600877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.61028279 PAW double counting = 62775.79329735 -61153.59389022 entropy T*S EENTRO = -0.03140297 eigenvalues EBANDS = -2432.82328908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.63164073 eV energy without entropy = -402.60023776 energy(sigma->0) = -402.62117308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11035 total energy-change (2. order) : 0.1802938E+00 (-0.2676231E-02) number of electron 674.0000014 magnetization 27.9775140 augmentation part 199.9632300 magnetization 20.9868956 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.245685 electrons x Angstroem Tr[quadrupol] -14439.914361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001766 eV added-field ion interaction 9.429575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57407E+00 rms(broyden)= 0.57407E+00 rms(prec ) = 0.59448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8592 4.9622 2.3254 1.9883 1.7432 1.7432 1.0745 1.0745 0.7748 0.7748 0.6482 0.6482 0.6210 0.5184 0.4005 0.4005 0.1103 0.3414 0.3118 0.3118 0.2620 0.2620 0.2432 0.2248 0.1997 0.1923 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.08007964 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403617.38387080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.77636627 PAW double counting = 62785.89809359 -61163.78353766 entropy T*S EENTRO = -0.03193329 eigenvalues EBANDS = -2437.95644105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.45134696 eV energy without entropy = -402.41941367 energy(sigma->0) = -402.44070253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13666 total energy-change (2. order) : 0.4262097E+00 (-0.1315118E-01) number of electron 674.0000014 magnetization 30.2922359 augmentation part 199.9851368 magnetization 21.7363851 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.290216 electrons x Angstroem Tr[quadrupol] -14438.923931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002464 eV added-field ion interaction 11.138702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59100E+00 rms(broyden)= 0.59099E+00 rms(prec ) = 0.63198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8665 4.8522 3.1861 2.0217 1.7193 1.7193 1.1008 1.1008 0.7694 0.7694 0.6466 0.6466 0.6503 0.4432 0.4432 0.1103 0.3722 0.3722 0.3849 0.3248 0.2637 0.2637 0.2450 0.2302 0.1996 0.1949 0.1903 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.78850931 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403605.94776043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.26888036 PAW double counting = 62805.42878530 -61183.43212723 entropy T*S EENTRO = -0.02461756 eigenvalues EBANDS = -2451.05670331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.02513722 eV energy without entropy = -402.00051966 energy(sigma->0) = -402.01693137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12681 total energy-change (2. order) : 0.5804401E+00 (-0.5606310E-02) number of electron 674.0000014 magnetization 30.7709957 augmentation part 199.9739765 magnetization 20.9687864 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.333955 electrons x Angstroem Tr[quadrupol] -14438.097341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003263 eV added-field ion interaction 13.813834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61732E+00 rms(broyden)= 0.61730E+00 rms(prec ) = 0.66857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8346 4.9349 2.8192 2.0133 1.7271 1.7271 1.0939 1.0939 0.7759 0.7759 0.6465 0.6465 0.6438 0.2118 0.4612 0.4612 0.4020 0.4020 0.1103 0.3279 0.3279 0.2652 0.2652 0.2491 0.2278 0.1997 0.1935 0.1887 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.46284209 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403597.07395177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.91878425 PAW double counting = 62814.66504471 -61192.65962198 entropy T*S EENTRO = -0.01751423 eigenvalues EBANDS = -2462.69017651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.44469712 eV energy without entropy = -401.42718289 energy(sigma->0) = -401.43885904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10329 total energy-change (2. order) : 0.1858879E+00 (-0.8678605E-03) number of electron 674.0000014 magnetization 29.3063128 augmentation part 199.9828178 magnetization 19.3498602 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.346807 electrons x Angstroem Tr[quadrupol] -14437.938349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003519 eV added-field ion interaction 14.345429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61442E+00 rms(broyden)= 0.61442E+00 rms(prec ) = 0.66454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8228 5.1202 2.0029 1.7338 1.7338 1.5356 1.5356 1.0838 1.0838 0.7788 0.7788 0.6454 0.6454 0.6517 0.4826 0.4826 0.3834 0.3834 0.3801 0.1103 0.3191 0.2649 0.2649 0.2468 0.2468 0.2203 0.1997 0.1921 0.1802 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.99418101 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403595.38057700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.13211118 PAW double counting = 62816.39212932 -61194.36871971 entropy T*S EENTRO = -0.01636465 eigenvalues EBANDS = -2464.96146571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.25880923 eV energy without entropy = -401.24244458 energy(sigma->0) = -401.25335434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11282 total energy-change (2. order) :-0.1753746E+00 (-0.2617751E-02) number of electron 674.0000014 magnetization 24.8921713 augmentation part 199.9805016 magnetization 15.5411007 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.320389 electrons x Angstroem Tr[quadrupol] -14438.299820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003003 eV added-field ion interaction 13.252655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61294E+00 rms(broyden)= 0.61294E+00 rms(prec ) = 0.66726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9042 5.7213 2.4870 2.4870 2.0302 1.7376 1.7376 1.0814 1.0814 0.7667 0.7667 0.6259 0.6259 0.6268 0.6268 0.6233 0.5037 0.3899 0.3899 0.1103 0.3477 0.2999 0.2999 0.2663 0.2663 0.2501 0.2256 0.1997 0.1925 0.1845 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.90192286 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403597.80303566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.86978604 PAW double counting = 62810.38038142 -61188.41873902 entropy T*S EENTRO = -0.02100188 eigenvalues EBANDS = -2461.29339396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.43418386 eV energy without entropy = -401.41318198 energy(sigma->0) = -401.42718324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15318 total energy-change (2. order) :-0.5210618E+00 (-0.1575880E-01) number of electron 674.0000014 magnetization 14.7839525 augmentation part 200.0038117 magnetization 7.8109729 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.263189 electrons x Angstroem Tr[quadrupol] -14439.222264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002026 eV added-field ion interaction 10.886620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63376E+00 rms(broyden)= 0.63373E+00 rms(prec ) = 0.69278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9709 6.8280 3.1808 3.1808 2.0588 1.7165 1.7165 1.0903 1.0903 0.7864 0.7864 0.7057 0.7057 0.6396 0.6396 0.5763 0.5172 0.3909 0.3909 0.1103 0.3724 0.3082 0.3082 0.2666 0.2666 0.2490 0.2402 0.2242 0.1997 0.1924 0.1838 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.53686429 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403602.07461179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.25812452 PAW double counting = 62779.18764788 -61157.23631804 entropy T*S EENTRO = -0.03168710 eigenvalues EBANDS = -2454.54516176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.95524567 eV energy without entropy = -401.92355857 energy(sigma->0) = -401.94468330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16939 total energy-change (2. order) :-0.7576516E+00 (-0.5165278E-01) number of electron 674.0000014 magnetization 4.3736730 augmentation part 200.0142475 magnetization 1.7368066 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.135865 electrons x Angstroem Tr[quadrupol] -14441.425307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000540 eV added-field ion interaction 4.809216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60702E+00 rms(broyden)= 0.60688E+00 rms(prec ) = 0.65487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0332 8.7630 3.4949 3.4949 2.0774 1.6842 1.6842 1.0975 1.0975 0.7977 0.7977 0.7210 0.7210 0.6476 0.6476 0.5888 0.4862 0.4862 0.3911 0.3911 0.1103 0.3425 0.3122 0.2696 0.2696 0.2700 0.2502 0.2248 0.1997 0.1924 0.1924 0.1846 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.46094690 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403615.00190302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52296491 PAW double counting = 62706.72817125 -61084.67173564 entropy T*S EENTRO = 0.00827556 eigenvalues EBANDS = -2435.70951355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.71289724 eV energy without entropy = -402.72117280 energy(sigma->0) = -402.71565576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17256 total energy-change (2. order) :-0.9266724E+00 (-0.5000476E-01) number of electron 674.0000014 magnetization 2.8426740 augmentation part 200.0774589 magnetization 2.0503494 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.011878 electrons x Angstroem Tr[quadrupol] -14444.009128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.349562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52545E+00 rms(broyden)= 0.52537E+00 rms(prec ) = 0.53662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0283 9.4927 3.3214 3.3214 2.0707 1.7233 1.7233 1.1059 1.1059 0.8206 0.8206 0.7443 0.7443 0.6464 0.6464 0.5988 0.4725 0.4725 0.1103 0.3786 0.3786 0.3463 0.3285 0.3285 0.2729 0.2729 0.2634 0.2528 0.2253 0.1996 0.1921 0.1955 0.1834 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30270511 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403633.04491642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69292108 PAW double counting = 62635.06566524 -61012.87142128 entropy T*S EENTRO = 0.00283060 eigenvalues EBANDS = -2412.73725029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.63956962 eV energy without entropy = -403.64240022 energy(sigma->0) = -403.64051315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15856 total energy-change (2. order) :-0.1153886E+01 (-0.2156080E-01) number of electron 674.0000014 magnetization 5.1471918 augmentation part 200.0872456 magnetization 4.8359100 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.054084 electrons x Angstroem Tr[quadrupol] -14444.656457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -1.430314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47303E+00 rms(broyden)= 0.47303E+00 rms(prec ) = 0.48962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0434 10.0626 3.1394 3.1394 1.9288 1.9288 1.9668 1.1917 1.1917 0.8698 0.8698 0.7385 0.7385 0.6256 0.6256 0.6449 0.6449 0.5401 0.5401 0.3914 0.3914 0.3813 0.1103 0.3113 0.2988 0.2695 0.2695 0.2631 0.2522 0.2252 0.1997 0.1924 0.1843 0.1761 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.22187129 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403636.18063458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78366671 PAW double counting = 62638.81802317 -61016.53032017 entropy T*S EENTRO = 0.00317646 eigenvalues EBANDS = -2408.85913524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.79345601 eV energy without entropy = -404.79663248 energy(sigma->0) = -404.79451483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16459 total energy-change (2. order) :-0.1888589E+01 (-0.2070265E+00) number of electron 674.0000014 magnetization 5.0899074 augmentation part 200.0749279 magnetization 4.2984236 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.002596 electrons x Angstroem Tr[quadrupol] -14443.588416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.068643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30155E+00 rms(broyden)= 0.30144E+00 rms(prec ) = 0.30959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1146 12.4437 3.0039 3.0039 2.1975 2.1975 2.0126 1.2422 1.2422 0.8973 0.8973 0.8193 0.8193 0.6402 0.6402 0.6801 0.6801 0.5434 0.5087 0.5087 0.3919 0.3919 0.1103 0.3594 0.3108 0.2800 0.2704 0.2704 0.2514 0.2480 0.2252 0.1997 0.1924 0.1843 0.1756 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72091401 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403613.06097673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31344119 PAW double counting = 62709.24478101 -61087.33217262 entropy T*S EENTRO = 0.00395348 eigenvalues EBANDS = -2433.52188189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.68204521 eV energy without entropy = -406.68599869 energy(sigma->0) = -406.68336304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16761 total energy-change (2. order) :-0.1682314E+01 (-0.1233092E+00) number of electron 674.0000014 magnetization 4.3007329 augmentation part 200.0875705 magnetization 3.4838247 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.000371 electrons x Angstroem Tr[quadrupol] -14443.409280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.020890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25222E+00 rms(broyden)= 0.25204E+00 rms(prec ) = 0.26439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 13.9561 2.9302 2.9302 2.3157 2.3157 2.0742 1.2439 1.2439 0.9301 0.9301 0.8391 0.8391 0.6422 0.6422 0.6670 0.6670 0.5764 0.5151 0.5151 0.3909 0.3909 0.4182 0.1103 0.3382 0.3108 0.2845 0.2686 0.2686 0.2500 0.2500 0.2252 0.1997 0.1924 0.1843 0.1756 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63138066 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403591.58943207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75698182 PAW double counting = 62742.54092975 -61120.83521602 entropy T*S EENTRO = 0.00440984 eigenvalues EBANDS = -2454.82330910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.36435879 eV energy without entropy = -408.36876863 energy(sigma->0) = -408.36582873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16073 total energy-change (2. order) :-0.8203660E+00 (-0.1645836E+00) number of electron 674.0000014 magnetization 3.8760042 augmentation part 200.0894936 magnetization 3.2159671 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.018867 electrons x Angstroem Tr[quadrupol] -14443.646353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -1.343342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23824E+00 rms(broyden)= 0.23810E+00 rms(prec ) = 0.24867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 14.9199 2.8563 2.8563 2.5065 2.5065 2.0659 1.2620 1.2620 0.9720 0.9720 0.8399 0.8399 0.6956 0.6956 0.6398 0.6398 0.6118 0.5349 0.5349 0.4861 0.3919 0.3919 0.1103 0.3525 0.3057 0.2988 0.2687 0.2687 0.2560 0.2560 0.2249 0.2307 0.1997 0.1924 0.1843 0.1756 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30891805 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403582.59836509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11225084 PAW double counting = 62755.62029798 -61134.05013820 entropy T*S EENTRO = 0.00463728 eigenvalues EBANDS = -2462.53222194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.18472474 eV energy without entropy = -409.18936202 energy(sigma->0) = -409.18627050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15523 total energy-change (2. order) :-0.2379857E+00 (-0.4625967E-01) number of electron 674.0000014 magnetization 3.9371183 augmentation part 200.1191543 magnetization 3.3597780 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.016388 electrons x Angstroem Tr[quadrupol] -14443.607727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.215758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23142E+00 rms(broyden)= 0.23130E+00 rms(prec ) = 0.24194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 15.4703 2.8534 2.8534 2.6008 2.6008 2.0192 1.2840 1.2840 0.9884 0.9884 0.8380 0.8380 0.6967 0.6967 0.6381 0.6381 0.6101 0.5794 0.5794 0.3945 0.3945 0.1103 0.3946 0.3946 0.3905 0.3100 0.2752 0.2719 0.2719 0.2549 0.2391 0.2391 0.2253 0.1997 0.1924 0.1843 0.1756 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43650518 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403567.91549203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74780568 PAW double counting = 62778.51943142 -61157.29635027 entropy T*S EENTRO = 0.00451214 eigenvalues EBANDS = -2476.86901894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.42271049 eV energy without entropy = -409.42722262 energy(sigma->0) = -409.42421453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14510 total energy-change (2. order) :-0.1065036E+00 (-0.1444381E-01) number of electron 674.0000014 magnetization 3.6331696 augmentation part 200.1404599 magnetization 3.0344804 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.004791 electrons x Angstroem Tr[quadrupol] -14443.431442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.369699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22550E+00 rms(broyden)= 0.22542E+00 rms(prec ) = 0.23463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1926 16.6419 2.9013 2.9013 2.6901 2.6901 1.8301 1.3591 1.3591 1.0144 1.0144 0.8726 0.8726 0.8154 0.8154 0.6408 0.6408 0.6764 0.6764 0.5875 0.5103 0.5103 0.3919 0.3919 0.1103 0.3631 0.3029 0.3029 0.2692 0.2692 0.2720 0.2475 0.2475 0.2253 0.1997 0.1924 0.1844 0.1697 0.1754 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28257159 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403556.15484640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51130352 PAW double counting = 62801.93341958 -61180.98587577 entropy T*S EENTRO = 0.00413475 eigenvalues EBANDS = -2489.06981766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52921405 eV energy without entropy = -409.53334880 energy(sigma->0) = -409.53059230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14270 total energy-change (2. order) :-0.1219827E+00 (-0.1087227E-01) number of electron 674.0000014 magnetization 2.5963583 augmentation part 200.1595730 magnetization 2.0675725 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.002337 electrons x Angstroem Tr[quadrupol] -14443.229975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.180373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20713E+00 rms(broyden)= 0.20708E+00 rms(prec ) = 0.21629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2319 18.3643 2.9215 2.9215 2.7497 2.7497 1.5943 1.4700 1.4700 1.0744 1.0744 0.9489 0.9489 0.8750 0.8750 0.7290 0.7290 0.6406 0.6406 0.5954 0.5250 0.5250 0.3915 0.3915 0.4045 0.1103 0.3492 0.3096 0.2907 0.2688 0.2688 0.2580 0.2536 0.2411 0.2252 0.1997 0.1924 0.1843 0.1756 0.1702 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83264358 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403544.91181965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28588598 PAW double counting = 62831.52499665 -61210.83984619 entropy T*S EENTRO = 0.00358638 eigenvalues EBANDS = -2500.49653986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65119676 eV energy without entropy = -409.65478314 energy(sigma->0) = -409.65239222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13793 total energy-change (2. order) :-0.6167016E-01 (-0.6761596E-02) number of electron 674.0000014 magnetization 1.2228817 augmentation part 200.1722218 magnetization 0.9120582 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.008494 electrons x Angstroem Tr[quadrupol] -14443.079460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.630086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14748E+00 rms(broyden)= 0.14745E+00 rms(prec ) = 0.15475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 20.7342 2.8701 2.8701 2.8973 2.8973 1.7286 1.4986 1.4986 1.1868 1.1868 0.9179 0.9179 0.8606 0.8606 0.7516 0.7516 0.6405 0.6405 0.6454 0.5412 0.5412 0.5171 0.3920 0.3920 0.1103 0.3603 0.3145 0.3145 0.2772 0.2704 0.2704 0.2539 0.2515 0.2252 0.2380 0.1997 0.1924 0.1843 0.1756 0.1702 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28235456 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403534.57156476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16781711 PAW double counting = 62852.40597892 -61231.82658436 entropy T*S EENTRO = 0.00198319 eigenvalues EBANDS = -2511.12274790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71286692 eV energy without entropy = -409.71485010 energy(sigma->0) = -409.71352798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12688 total energy-change (2. order) :-0.3684802E-01 (-0.2627564E-02) number of electron 674.0000014 magnetization 1.1198901 augmentation part 200.1873669 magnetization 1.0992390 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.024028 electrons x Angstroem Tr[quadrupol] -14442.834511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.639144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89876E-01 rms(broyden)= 0.89835E-01 rms(prec ) = 0.95654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 21.3049 2.8796 2.8796 2.9385 2.9385 1.7654 1.5070 1.5070 1.2281 1.2281 0.8615 0.8615 0.8988 0.8988 0.7808 0.7808 0.6407 0.6407 0.6640 0.5512 0.5512 0.4595 0.4595 0.3924 0.3924 0.1103 0.3594 0.3065 0.3065 0.2695 0.2695 0.2730 0.2503 0.2503 0.2251 0.2368 0.1997 0.1924 0.1843 0.1756 0.1702 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29139792 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403521.92043462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10004168 PAW double counting = 62858.73511585 -61238.14557571 entropy T*S EENTRO = 0.00073558 eigenvalues EBANDS = -2524.76089198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74971494 eV energy without entropy = -409.75045052 energy(sigma->0) = -409.74996013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11328 total energy-change (2. order) :-0.9715669E-01 (-0.7978963E-03) number of electron 674.0000014 magnetization 1.6790579 augmentation part 200.2012881 magnetization 1.6704472 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.052766 electrons x Angstroem Tr[quadrupol] -14442.402021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 3.442112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60795E-01 rms(broyden)= 0.60753E-01 rms(prec ) = 0.66459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 21.1489 2.8753 2.8753 2.8125 2.8125 1.6739 1.6739 1.3471 1.3471 1.2459 0.9589 0.9589 0.8712 0.8712 0.8588 0.8588 0.6406 0.6406 0.6558 0.6558 0.5834 0.5536 0.5536 0.3919 0.3919 0.1103 0.3570 0.3570 0.3076 0.2954 0.2701 0.2701 0.2707 0.2494 0.2494 0.2252 0.2349 0.1997 0.1924 0.1843 0.1756 0.1702 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.09430105 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403509.88325933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98425600 PAW double counting = 62863.07730608 -61242.43319894 entropy T*S EENTRO = -0.00018521 eigenvalues EBANDS = -2538.63598761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84687163 eV energy without entropy = -409.84668642 energy(sigma->0) = -409.84680989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10918 total energy-change (2. order) :-0.7964618E-01 (-0.4927910E-03) number of electron 674.0000014 magnetization 1.2943246 augmentation part 200.2178201 magnetization 1.1375588 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.094021 electrons x Angstroem Tr[quadrupol] -14441.770813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000259 eV added-field ion interaction 6.133290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70801E-01 rms(broyden)= 0.70784E-01 rms(prec ) = 0.81125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 21.6449 2.8521 2.8521 2.6708 2.6708 2.0815 2.0815 1.3813 1.3813 1.0250 1.0250 0.8715 0.8715 0.9438 0.8439 0.8439 0.7380 0.7380 0.6404 0.6404 0.5365 0.5365 0.5152 0.5152 0.3920 0.3920 0.1103 0.3643 0.3376 0.3097 0.2926 0.2699 0.2699 0.2675 0.2487 0.2487 0.2251 0.2351 0.1997 0.1924 0.1843 0.1756 0.1702 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.78530247 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403496.57504016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87844121 PAW double counting = 62866.91206477 -61246.21359318 entropy T*S EENTRO = -0.00050099 eigenvalues EBANDS = -2554.66308827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.92651781 eV energy without entropy = -409.92601683 energy(sigma->0) = -409.92635082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10908 total energy-change (2. order) :-0.4304910E-01 (-0.3659541E-03) number of electron 674.0000014 magnetization 0.9983743 augmentation part 200.2394954 magnetization 0.9218385 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.122866 electrons x Angstroem Tr[quadrupol] -14441.260220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000442 eV added-field ion interaction 7.648362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68637E-01 rms(broyden)= 0.68618E-01 rms(prec ) = 0.80304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 22.5238 2.8844 2.5671 2.5671 1.9274 1.9274 1.3855 1.3855 0.9252 0.9252 0.8648 0.8648 0.7819 0.7819 0.6802 0.6802 0.6544 0.6544 0.4873 0.4873 0.5269 0.4304 0.3679 0.3679 0.1436 0.3250 0.3250 0.1660 0.1700 0.1752 0.1843 0.1891 0.2003 0.2892 0.2758 0.2328 0.2328 0.2497 0.2497 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.30019090 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403484.23397729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79320413 PAW double counting = 62861.34918906 -61240.63491770 entropy T*S EENTRO = -0.00096657 eigenvalues EBANDS = -2568.49218577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.96956691 eV energy without entropy = -409.96860034 energy(sigma->0) = -409.96924472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11889 total energy-change (2. order) :-0.7083946E-01 (-0.6036773E-03) number of electron 674.0000014 magnetization 1.3706320 augmentation part 200.2594181 magnetization 1.3548019 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.179960 electrons x Angstroem Tr[quadrupol] -14440.304616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000947 eV added-field ion interaction 10.665515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79387E-01 rms(broyden)= 0.79350E-01 rms(prec ) = 0.88252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 22.3801 3.1302 2.5624 2.5624 1.9366 1.9366 1.3670 1.3670 0.9237 0.9237 0.8496 0.8496 0.8551 0.8551 0.7024 0.7024 0.7816 0.6100 0.6100 0.4883 0.4883 0.4593 0.3812 0.3812 0.3676 0.1339 0.3289 0.3170 0.2919 0.1659 0.1701 0.1754 0.1832 0.1901 0.2000 0.2715 0.2472 0.2472 0.2369 0.2495 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.31683847 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403463.70643030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65824253 PAW double counting = 62854.81933805 -61234.12912719 entropy T*S EENTRO = -0.00068195 eigenvalues EBANDS = -2591.94848232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04040638 eV energy without entropy = -410.03972443 energy(sigma->0) = -410.04017906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.3757176E-01 (-0.4312401E-03) number of electron 674.0000014 magnetization 1.0696099 augmentation part 200.2447605 magnetization 0.9313904 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.200577 electrons x Angstroem Tr[quadrupol] -14439.718055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001177 eV added-field ion interaction 11.288968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56143E-01 rms(broyden)= 0.56118E-01 rms(prec ) = 0.61603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 22.8737 3.2304 2.5738 2.5738 1.7489 1.7489 1.6236 1.2126 1.2126 0.9312 0.9312 0.8539 0.8539 0.8119 0.8119 0.7128 0.7128 0.7081 0.5930 0.5930 0.4880 0.4880 0.4584 0.1353 0.3944 0.3621 0.3621 0.3153 0.3153 0.1659 0.1701 0.1753 0.1833 0.1904 0.2001 0.2913 0.2725 0.2439 0.2439 0.2374 0.2496 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.94006226 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403453.06865683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56985314 PAW double counting = 62856.73950668 -61236.05998953 entropy T*S EENTRO = -0.00094887 eigenvalues EBANDS = -2603.14770132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07797813 eV energy without entropy = -410.07702926 energy(sigma->0) = -410.07766184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11698 total energy-change (2. order) :-0.7089188E-01 (-0.4074596E-03) number of electron 674.0000014 magnetization 0.6070530 augmentation part 200.2427740 magnetization 0.5058568 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.217336 electrons x Angstroem Tr[quadrupol] -14439.146886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001382 eV added-field ion interaction 11.583740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39027E-01 rms(broyden)= 0.39001E-01 rms(prec ) = 0.41645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 23.1085 3.2604 2.5868 2.5868 2.2509 1.7780 1.7780 1.2803 0.9224 0.9224 0.9536 0.9536 0.8413 0.8413 0.8135 0.8135 0.6782 0.6782 0.6133 0.6133 0.4858 0.4858 0.4630 0.4168 0.1334 0.3677 0.3677 0.3440 0.3173 0.1660 0.1701 0.1753 0.1833 0.1905 0.2002 0.2991 0.2889 0.2724 0.2430 0.2430 0.2378 0.2498 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.23462901 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403441.34798991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44586765 PAW double counting = 62851.13483832 -61230.45194629 entropy T*S EENTRO = -0.00105118 eigenvalues EBANDS = -2615.11311395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14887002 eV energy without entropy = -410.14781884 energy(sigma->0) = -410.14851962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.4316941E-01 (-0.2432324E-03) number of electron 674.0000014 magnetization 0.4896428 augmentation part 200.2431218 magnetization 0.4710781 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.227196 electrons x Angstroem Tr[quadrupol] -14438.743750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction 11.431420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25429E-01 rms(broyden)= 0.25424E-01 rms(prec ) = 0.26683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 23.1159 3.5059 2.5846 2.5846 2.4350 1.8021 1.8021 1.5510 1.0066 1.0066 0.9528 0.9528 0.8623 0.8623 0.6755 0.6755 0.7604 0.7232 0.7232 0.5640 0.5640 0.4885 0.4885 0.4566 0.3755 0.3755 0.3777 0.1285 0.3210 0.3210 0.1660 0.1701 0.1753 0.1833 0.1904 0.2002 0.2904 0.2748 0.2421 0.2421 0.2630 0.2375 0.2493 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.08218048 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403433.42693467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37543794 PAW double counting = 62845.61159548 -61224.90756079 entropy T*S EENTRO = -0.00124654 eigenvalues EBANDS = -2622.87540766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19203943 eV energy without entropy = -410.19079288 energy(sigma->0) = -410.19162391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.2995643E-01 (-0.1913252E-03) number of electron 674.0000014 magnetization 0.4596997 augmentation part 200.2375654 magnetization 0.4410328 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.238779 electrons x Angstroem Tr[quadrupol] -14438.271118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001668 eV added-field ion interaction 10.589348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21276E-01 rms(broyden)= 0.21268E-01 rms(prec ) = 0.22001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1425 16.7274 3.4211 2.6948 2.1421 2.1421 1.5064 1.5064 1.3320 0.9644 0.9644 0.7702 0.7702 0.8296 0.8296 0.5888 0.5888 0.7085 0.5850 0.5850 0.5582 0.5008 0.5008 0.1272 0.3316 0.3316 0.3529 0.3529 0.3182 0.1658 0.1715 0.1823 0.1761 0.1942 0.2939 0.2721 0.2528 0.2479 0.2479 0.2314 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.23995128 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403426.44050043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33482434 PAW double counting = 62846.65769684 -61225.93206795 entropy T*S EENTRO = -0.00128876 eigenvalues EBANDS = -2629.03050751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.22199586 eV energy without entropy = -410.22070710 energy(sigma->0) = -410.22156627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11947 total energy-change (2. order) :-0.3659300E-01 (-0.2583984E-03) number of electron 674.0000014 magnetization 0.2029176 augmentation part 200.2338973 magnetization 0.1600115 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.257383 electrons x Angstroem Tr[quadrupol] -14437.581388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001938 eV added-field ion interaction 7.574743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23271E-01 rms(broyden)= 0.23255E-01 rms(prec ) = 0.25509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 16.6802 4.1434 2.7097 2.1646 2.1646 1.5023 1.5023 1.4832 0.9653 0.9653 0.7918 0.7918 0.8904 0.8085 0.8085 0.7715 0.5952 0.5952 0.5309 0.5309 0.5373 0.5373 0.1259 0.3637 0.3637 0.3567 0.3408 0.3210 0.1658 0.1716 0.1759 0.1826 0.1946 0.2865 0.2830 0.2721 0.2292 0.2362 0.2487 0.2487 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.22507587 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403417.75157255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28486367 PAW double counting = 62851.69749433 -61230.97338974 entropy T*S EENTRO = -0.00149522 eigenvalues EBANDS = -2634.68946155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.25858886 eV energy without entropy = -410.25709364 energy(sigma->0) = -410.25809045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11759 total energy-change (2. order) :-0.4161475E-01 (-0.1784671E-03) number of electron 674.0000014 magnetization 0.1250535 augmentation part 200.2331850 magnetization 0.1153933 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.260566 electrons x Angstroem Tr[quadrupol] -14437.198378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001986 eV added-field ion interaction 6.113554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21144E-01 rms(broyden)= 0.21127E-01 rms(prec ) = 0.23853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 17.7747 4.9689 2.6889 2.2006 2.2006 1.8134 1.5038 1.5038 1.3038 0.9629 0.9629 0.7882 0.7882 0.7937 0.7937 0.7316 0.5955 0.5955 0.5700 0.5700 0.5179 0.5179 0.5014 0.1258 0.3604 0.3604 0.3235 0.3150 0.1658 0.1720 0.1757 0.1840 0.1944 0.2907 0.2787 0.2733 0.2322 0.2322 0.2587 0.2419 0.2419 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.76383902 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403412.40283563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23523921 PAW double counting = 62853.33106210 -61232.61762006 entropy T*S EENTRO = -0.00131277 eigenvalues EBANDS = -2638.55847181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30020361 eV energy without entropy = -410.29889084 energy(sigma->0) = -410.29976602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11969 total energy-change (2. order) :-0.5272810E-01 (-0.1618224E-03) number of electron 674.0000014 magnetization 0.0568004 augmentation part 200.2306722 magnetization 0.0406682 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.261886 electrons x Angstroem Tr[quadrupol] -14436.879674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002006 eV added-field ion interaction 6.144544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16489E-01 rms(broyden)= 0.16459E-01 rms(prec ) = 0.17232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 17.7703 6.7926 2.7250 2.1767 2.1767 2.2029 1.5304 1.5304 1.3137 0.9732 0.9732 0.9413 0.9413 0.7916 0.7916 0.7420 0.7420 0.6009 0.6009 0.5440 0.5440 0.5206 0.5206 0.1225 0.3648 0.3648 0.3555 0.3233 0.3206 0.1658 0.1718 0.1758 0.1830 0.1948 0.2102 0.2861 0.2861 0.2732 0.2365 0.2365 0.2538 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.79480893 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403407.65020601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17945763 PAW double counting = 62857.31682921 -61236.62652910 entropy T*S EENTRO = -0.00124584 eigenvalues EBANDS = -2643.31594287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35293171 eV energy without entropy = -410.35168587 energy(sigma->0) = -410.35251643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12099 total energy-change (2. order) :-0.8836484E-01 (-0.1563382E-03) number of electron 674.0000014 magnetization 0.0497853 augmentation part 200.2305782 magnetization 0.0309892 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.259238 electrons x Angstroem Tr[quadrupol] -14437.122656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001966 eV added-field ion interaction 17.684399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16321E-01 rms(broyden)= 0.16302E-01 rms(prec ) = 0.19847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 17.7704 8.2293 2.7957 2.1500 2.1500 2.0263 1.7058 1.7058 1.3102 0.9817 0.9817 1.0106 1.0106 0.7909 0.7909 0.6157 0.6157 0.7260 0.7260 0.5206 0.5206 0.5634 0.5634 0.5303 0.1218 0.3552 0.3552 0.3281 0.3077 0.3077 0.1658 0.1717 0.1756 0.1831 0.1947 0.2085 0.2852 0.2852 0.2732 0.2547 0.2352 0.2352 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.33470342 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403402.93182060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09392561 PAW double counting = 62858.51764360 -61237.83559019 entropy T*S EENTRO = -0.00111244 eigenvalues EBANDS = -2659.56894229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44129655 eV energy without entropy = -410.44018411 energy(sigma->0) = -410.44092574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11265 total energy-change (2. order) :-0.4580293E-01 (-0.5909559E-04) number of electron 674.0000014 magnetization 0.0587999 augmentation part 200.2313762 magnetization 0.0351918 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.258237 electrons x Angstroem Tr[quadrupol] -14437.232125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001951 eV added-field ion interaction 22.239015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12816E-01 rms(broyden)= 0.12810E-01 rms(prec ) = 0.16280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1382 13.7194 6.8330 2.5216 1.5869 1.5869 1.8787 1.6227 1.6227 1.2569 0.8184 0.8184 0.8349 0.8349 0.6000 0.6000 0.7262 0.6617 0.6617 0.5699 0.4963 0.4963 0.0922 0.3948 0.3685 0.3685 0.1658 0.1714 0.1758 0.1921 0.1827 0.3211 0.3044 0.2912 0.2912 0.2189 0.2721 0.2385 0.2385 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.88933540 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403401.00276821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04986527 PAW double counting = 62857.96529496 -61237.27406872 entropy T*S EENTRO = -0.00120338 eigenvalues EBANDS = -2666.06345113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.48709948 eV energy without entropy = -410.48589610 energy(sigma->0) = -410.48669835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9667 total energy-change (2. order) :-0.1175587E-01 (-0.1687588E-04) number of electron 674.0000014 magnetization 0.0193189 augmentation part 200.2329377 magnetization -0.0072010 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.257230 electrons x Angstroem Tr[quadrupol] -14437.354695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001936 eV added-field ion interaction 24.454664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85468E-02 rms(broyden)= 0.85454E-02 rms(prec ) = 0.10372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1414 13.7390 6.9270 2.5830 1.6022 1.6022 1.9023 1.7688 1.7688 1.2474 0.8335 0.8335 0.8482 0.8482 0.9389 0.5825 0.5825 0.6632 0.6632 0.6389 0.4995 0.4995 0.5107 0.0972 0.3619 0.3619 0.3419 0.1658 0.1718 0.1758 0.1837 0.1914 0.3212 0.2983 0.2905 0.2905 0.2181 0.2722 0.2353 0.2462 0.2462 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.10499875 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403400.99649565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04048189 PAW double counting = 62857.10472629 -61236.40523189 entropy T*S EENTRO = -0.00123122 eigenvalues EBANDS = -2668.29599987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49885535 eV energy without entropy = -410.49762413 energy(sigma->0) = -410.49844495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9776 total energy-change (2. order) :-0.8303497E-02 (-0.1229108E-04) number of electron 674.0000014 magnetization 0.0042777 augmentation part 200.2351271 magnetization -0.0149605 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.254359 electrons x Angstroem Tr[quadrupol] -14437.413059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001893 eV added-field ion interaction 24.940690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71485E-02 rms(broyden)= 0.71479E-02 rms(prec ) = 0.76258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1304 13.7459 6.9803 2.6218 2.0287 1.6171 1.6171 1.4923 1.4923 1.4744 1.2491 0.8506 0.8506 0.8423 0.8423 0.6051 0.6051 0.6674 0.6674 0.6492 0.5073 0.4705 0.4705 0.4703 0.0922 0.3689 0.3689 0.1659 0.1708 0.1758 0.1840 0.1913 0.3241 0.3086 0.2922 0.2922 0.2151 0.2728 0.2649 0.2351 0.2458 0.2458 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.59106766 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403401.58220517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03415196 PAW double counting = 62855.38204358 -61234.67787666 entropy T*S EENTRO = -0.00123736 eigenvalues EBANDS = -2668.20299918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50715885 eV energy without entropy = -410.50592149 energy(sigma->0) = -410.50674639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8730 total energy-change (2. order) :-0.3146135E-02 (-0.6354199E-05) number of electron 674.0000014 magnetization 0.0554415 augmentation part 200.2359905 magnetization 0.0398527 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.251236 electrons x Angstroem Tr[quadrupol] -14437.434186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001847 eV added-field ion interaction 24.634456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68806E-02 rms(broyden)= 0.68795E-02 rms(prec ) = 0.73119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1368 13.8797 7.3188 2.6188 1.9580 1.9580 1.6021 1.6021 1.3998 1.3998 1.2435 0.8399 0.8399 0.8394 0.8394 0.6152 0.6152 0.7338 0.7338 0.6735 0.6735 0.5670 0.4856 0.4856 0.0926 0.3668 0.3668 0.3358 0.1659 0.1708 0.1757 0.1838 0.1922 0.2063 0.3195 0.3092 0.2867 0.2867 0.2725 0.2608 0.2351 0.2419 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.28487987 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403402.34660047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03374164 PAW double counting = 62854.61528031 -61233.91092573 entropy T*S EENTRO = -0.00121181 eigenvalues EBANDS = -2667.13536513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51030498 eV energy without entropy = -410.50909317 energy(sigma->0) = -410.50990105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8881 total energy-change (2. order) :-0.5380332E-02 (-0.7716795E-05) number of electron 674.0000014 magnetization 0.0932446 augmentation part 200.2355488 magnetization 0.0663795 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.249295 electrons x Angstroem Tr[quadrupol] -14437.426794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001818 eV added-field ion interaction 24.444097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66150E-02 rms(broyden)= 0.66139E-02 rms(prec ) = 0.74856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 13.9324 8.0559 2.6175 2.1710 2.1710 1.5467 1.5467 1.4967 1.4967 1.2405 0.8560 0.8560 0.9849 0.8225 0.8225 0.6147 0.6147 0.7367 0.6710 0.6710 0.5550 0.4888 0.4888 0.4541 0.0972 0.3641 0.3641 0.1659 0.1709 0.1758 0.1831 0.1929 0.1952 0.3212 0.3097 0.2937 0.2937 0.2882 0.2721 0.2330 0.2632 0.2418 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.09454954 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403402.68684824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03147504 PAW double counting = 62855.00608805 -61234.30093852 entropy T*S EENTRO = -0.00121923 eigenvalues EBANDS = -2666.60868829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51568532 eV energy without entropy = -410.51446609 energy(sigma->0) = -410.51527891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9323 total energy-change (2. order) :-0.5562111E-02 (-0.1082651E-04) number of electron 674.0000014 magnetization 0.0831899 augmentation part 200.2356603 magnetization 0.0475149 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.248468 electrons x Angstroem Tr[quadrupol] -14437.376368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001806 eV added-field ion interaction 23.621703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54675E-02 rms(broyden)= 0.54660E-02 rms(prec ) = 0.59637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 8.4818 7.2516 2.4717 2.1711 2.1711 1.4072 1.4072 1.5390 1.2811 1.1181 0.8682 0.8682 0.7790 0.7790 0.6885 0.6885 0.6767 0.5528 0.5528 0.5473 0.5473 0.0927 0.4240 0.3782 0.3658 0.1657 0.1707 0.1764 0.1797 0.1874 0.3204 0.3091 0.2886 0.2886 0.2719 0.2719 0.2311 0.2466 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.27216759 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403402.79792002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02733578 PAW double counting = 62854.88672596 -61234.17882971 entropy T*S EENTRO = -0.00121901 eigenvalues EBANDS = -2665.67940437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52124743 eV energy without entropy = -410.52002842 energy(sigma->0) = -410.52084109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9484 total energy-change (2. order) :-0.3108756E-02 (-0.1429697E-04) number of electron 674.0000014 magnetization 0.0489477 augmentation part 200.2362043 magnetization 0.0188614 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.245216 electrons x Angstroem Tr[quadrupol] -14437.381792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001759 eV added-field ion interaction 22.580913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34966E-02 rms(broyden)= 0.34808E-02 rms(prec ) = 0.38215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 8.8401 7.3681 2.5594 2.2362 2.2362 1.6743 1.3731 1.3731 1.2772 1.1264 0.8760 0.8760 0.7690 0.7690 0.6966 0.6966 0.6760 0.5585 0.5585 0.5604 0.5604 0.0775 0.3935 0.3935 0.3715 0.3715 0.1656 0.1709 0.1761 0.1780 0.1865 0.3243 0.3200 0.2989 0.2301 0.2785 0.2722 0.2626 0.2475 0.2443 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.23142524 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403403.99815380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02866247 PAW double counting = 62854.18560680 -61233.47509795 entropy T*S EENTRO = -0.00129031 eigenvalues EBANDS = -2663.44540498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52435618 eV energy without entropy = -410.52306587 energy(sigma->0) = -410.52392608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7562 total energy-change (2. order) :-0.9912742E-03 (-0.2971984E-05) number of electron 674.0000014 magnetization 0.0378303 augmentation part 200.2369822 magnetization 0.0161387 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.243301 electrons x Angstroem Tr[quadrupol] -14437.354559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001732 eV added-field ion interaction 21.678646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24626E-02 rms(broyden)= 0.24556E-02 rms(prec ) = 0.25791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0514 9.2960 7.3671 2.7879 2.2096 2.2096 1.8439 1.4034 1.4034 1.2765 1.1147 0.8807 0.8807 0.7488 0.7488 0.7442 0.7442 0.6249 0.6116 0.6116 0.5543 0.5543 0.4782 0.0842 0.4171 0.3759 0.3645 0.1657 0.1715 0.1755 0.1787 0.1849 0.3218 0.3165 0.2104 0.2973 0.2335 0.2833 0.2689 0.2689 0.2563 0.2455 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.32918561 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403404.24282658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02778253 PAW double counting = 62853.84183054 -61233.13253743 entropy T*S EENTRO = -0.00125929 eigenvalues EBANDS = -2662.29741918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52534746 eV energy without entropy = -410.52408817 energy(sigma->0) = -410.52492769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7298 total energy-change (2. order) :-0.6675020E-03 (-0.2497812E-05) number of electron 674.0000014 magnetization 0.0325892 augmentation part 200.2373397 magnetization 0.0146116 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.241904 electrons x Angstroem Tr[quadrupol] -14437.330545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001712 eV added-field ion interaction 20.832424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20010E-02 rms(broyden)= 0.19949E-02 rms(prec ) = 0.20671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 9.5953 7.4939 3.0932 2.1468 2.1468 1.9276 1.5340 1.5340 1.2816 1.1220 0.8490 0.8490 0.8261 0.8261 0.7209 0.7209 0.6621 0.6621 0.5444 0.5444 0.6134 0.5053 0.5053 0.0885 0.3758 0.3643 0.3643 0.1657 0.1709 0.1757 0.1787 0.1834 0.1958 0.3193 0.3032 0.2748 0.2748 0.2775 0.2679 0.2398 0.2514 0.2448 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.48298285 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403404.56908759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02739284 PAW double counting = 62853.70872291 -61233.00040028 entropy T*S EENTRO = -0.00128082 eigenvalues EBANDS = -2661.12424121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52601496 eV energy without entropy = -410.52473414 energy(sigma->0) = -410.52558802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7054 total energy-change (2. order) :-0.4353774E-03 (-0.1790575E-05) number of electron 674.0000014 magnetization 0.0312266 augmentation part 200.2373414 magnetization 0.0157093 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.241005 electrons x Angstroem Tr[quadrupol] -14437.301580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001699 eV added-field ion interaction 20.035899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16785E-02 rms(broyden)= 0.16731E-02 rms(prec ) = 0.17225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 9.6889 7.7160 3.8116 2.0155 2.0155 1.9681 1.5554 1.5554 1.3629 1.2902 0.8872 0.8872 1.0231 0.7048 0.7048 0.7413 0.7413 0.6082 0.6082 0.6579 0.6579 0.5278 0.5278 0.0834 0.4113 0.3748 0.3542 0.3542 0.1659 0.1854 0.1699 0.1743 0.1743 0.1784 0.3176 0.3114 0.3005 0.2719 0.2767 0.2530 0.2530 0.2367 0.2457 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.68647045 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403404.79349646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02711823 PAW double counting = 62853.76382416 -61233.05624087 entropy T*S EENTRO = -0.00129220 eigenvalues EBANDS = -2660.10272998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52645034 eV energy without entropy = -410.52515814 energy(sigma->0) = -410.52601960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7341 total energy-change (2. order) : 0.1015276E-03 (-0.2671322E-05) number of electron 674.0000014 magnetization 0.0379171 augmentation part 200.2374420 magnetization 0.0249421 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.239867 electrons x Angstroem Tr[quadrupol] -14437.279749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001683 eV added-field ion interaction 19.225668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14076E-02 rms(broyden)= 0.13963E-02 rms(prec ) = 0.14660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 9.6408 4.3915 4.3915 2.2666 2.2666 1.9998 1.9998 1.4385 1.0631 0.8935 0.8935 0.9282 0.8162 0.7424 0.7424 0.4932 0.4932 0.5871 0.5871 0.6150 0.6150 0.4725 0.1008 0.3823 0.3823 0.1655 0.1696 0.1817 0.1780 0.1742 0.3238 0.3043 0.2906 0.2906 0.2734 0.2345 0.2633 0.2422 0.2471 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.87625603 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403405.15667029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02797613 PAW double counting = 62853.94137095 -61233.23511640 entropy T*S EENTRO = -0.00131357 eigenvalues EBANDS = -2658.92874799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52634881 eV energy without entropy = -410.52503523 energy(sigma->0) = -410.52591095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6983 total energy-change (2. order) : 0.8189247E-04 (-0.1445352E-05) number of electron 674.0000014 magnetization 0.0218283 augmentation part 200.2376884 magnetization 0.0084353 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.240916 electrons x Angstroem Tr[quadrupol] -14436.739005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001698 eV added-field ion interaction 8.527731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22742E-02 rms(broyden)= 0.22709E-02 rms(prec ) = 0.30867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0738 9.6923 4.6433 4.6433 2.3177 2.3177 2.0031 2.0031 1.4944 0.9004 0.9004 1.0631 0.9947 0.8176 0.7515 0.7515 0.5038 0.5038 0.6698 0.6330 0.5803 0.5803 0.5245 0.0889 0.3851 0.3809 0.1655 0.1855 0.1696 0.1775 0.1750 0.3264 0.3159 0.2809 0.2809 0.2308 0.2670 0.2619 0.2528 0.2419 0.2451 0.3042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.17830398 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403405.31509241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02829858 PAW double counting = 62854.10946694 -61233.40397362 entropy T*S EENTRO = -0.00131765 eigenvalues EBANDS = -2648.07184909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52626692 eV energy without entropy = -410.52494927 energy(sigma->0) = -410.52582770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6684 total energy-change (2. order) :-0.1064551E-03 (-0.7055851E-06) number of electron 674.0000014 magnetization 0.0223442 augmentation part 200.2375489 magnetization 0.0131243 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.240563 electrons x Angstroem Tr[quadrupol] -14436.487235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction 3.490994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15906E-02 rms(broyden)= 0.15880E-02 rms(prec ) = 0.20160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 9.7072 5.5702 4.2158 2.4147 2.4147 2.1340 2.1340 1.4990 1.0660 1.0308 0.8996 0.8996 0.8518 0.7542 0.7542 0.5090 0.5090 0.6967 0.6319 0.5864 0.5864 0.5312 0.0936 0.3943 0.3775 0.1655 0.1847 0.1701 0.1748 0.1748 0.3327 0.3223 0.2146 0.3048 0.2843 0.2843 0.2725 0.2725 0.2326 0.2528 0.2421 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.14157170 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403405.35992085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02781487 PAW double counting = 62853.99925720 -61233.29389807 entropy T*S EENTRO = -0.00131111 eigenvalues EBANDS = -2642.98978345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52637337 eV energy without entropy = -410.52506226 energy(sigma->0) = -410.52593633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5354 total energy-change (2. order) : 0.5563537E-04 (-0.3830985E-06) number of electron 674.0000014 magnetization 0.0086422 augmentation part 200.2371416 magnetization 0.0000877 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.239755 electrons x Angstroem Tr[quadrupol] -14436.381970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001682 eV added-field ion interaction 1.333268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85587E-03 rms(broyden)= 0.85142E-03 rms(prec ) = 0.90911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0872 9.7104 5.8513 4.5286 2.2653 2.2653 2.3707 1.9148 1.9148 0.9277 0.9277 1.0720 1.0170 0.9420 0.7435 0.7435 0.5047 0.5047 0.6994 0.5965 0.5965 0.6330 0.5491 0.5491 0.0748 0.3878 0.3770 0.3312 0.3182 0.1655 0.1697 0.1697 0.1788 0.1753 0.2006 0.3037 0.2770 0.2770 0.2720 0.2720 0.2319 0.2527 0.2419 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98385739 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403405.45301894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02796120 PAW double counting = 62854.02674096 -61233.32130483 entropy T*S EENTRO = -0.00131648 eigenvalues EBANDS = -2640.73913337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52631774 eV energy without entropy = -410.52500126 energy(sigma->0) = -410.52587891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5996 total energy-change (2. order) :-0.1612179E-03 (-0.3918470E-06) number of electron 674.0000014 magnetization 0.0062113 augmentation part 200.2369601 magnetization 0.0012597 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.238937 electrons x Angstroem Tr[quadrupol] -14436.349880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001670 eV added-field ion interaction 0.615823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10962E-02 rms(broyden)= 0.10934E-02 rms(prec ) = 0.13434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0874 9.7145 6.2536 4.4413 2.2825 2.2825 2.4643 1.9465 1.9465 0.9702 0.9702 1.0605 1.0174 0.9966 0.7407 0.7407 0.4954 0.4954 0.6990 0.6133 0.6133 0.6306 0.5888 0.5888 0.0799 0.3863 0.3776 0.3776 0.1803 0.1751 0.1655 0.1685 0.1685 0.3311 0.3165 0.2059 0.3036 0.2681 0.2681 0.2750 0.2750 0.2293 0.2529 0.2453 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26642388 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403405.51349540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02780537 PAW double counting = 62853.89870644 -61233.19290218 entropy T*S EENTRO = -0.00131134 eigenvalues EBANDS = -2639.96160207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52647895 eV energy without entropy = -410.52516762 energy(sigma->0) = -410.52604184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4201 total energy-change (2. order) :-0.6585848E-05 (-0.2255970E-06) number of electron 674.0000014 magnetization 0.0062113 augmentation part 200.2369601 magnetization 0.0012597 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.238386 electrons x Angstroem Tr[quadrupol] -14436.355147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001662 eV added-field ion interaction 0.614403 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26501104 Ewald energy TEWEN = 353601.99926303 -Hartree energ DENC = -403405.60513994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02812077 PAW double counting = 62853.91861557 -61233.21271142 entropy T*S EENTRO = -0.00131172 eigenvalues EBANDS = -2639.86896616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52648554 eV energy without entropy = -410.52517382 energy(sigma->0) = -410.52604830 -------------------------------------------------------------------------------------------------------- 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 -74.0449 2 -74.0387 3 -74.0452 4 -74.0356 5 -74.0386 6 -74.0281 7 -74.0401 8 -74.0375 9 -74.0348 10 -74.0413 11 -74.0457 12 -74.0416 13 -74.0345 14 -74.0404 15 -74.0397 16 -74.0342 17 -74.5513 18 -74.5420 19 -74.5447 20 -74.5275 21 -74.5421 22 -74.5316 23 -74.5406 24 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1.00000 268 -1.7204 1.00000 269 -1.7043 1.00000 270 -1.7025 1.00000 271 -1.6923 1.00000 272 -1.6862 1.00000 273 -1.6823 1.00000 274 -1.6437 1.00000 275 -1.6221 1.00000 276 -1.6169 1.00000 277 -1.6124 1.00000 278 -1.6110 1.00000 279 -1.5846 1.00000 280 -1.5742 1.00000 281 -1.5678 1.00000 282 -1.5675 1.00000 283 -1.5634 1.00000 284 -1.5615 1.00000 285 -1.5573 1.00000 286 -1.5446 1.00000 287 -1.4328 1.00000 288 -1.4245 1.00000 289 -1.4217 1.00000 290 -1.4175 1.00000 291 -1.4129 1.00000 292 -1.4107 1.00000 293 -1.3854 1.00000 294 -1.3069 1.00000 295 -1.2998 1.00000 296 -1.2929 1.00000 297 -1.1334 1.00000 298 -1.1205 1.00000 299 -1.0911 1.00000 300 -0.9097 1.00000 301 -0.8980 1.00000 302 -0.8912 1.00000 303 -0.8871 1.00000 304 -0.8845 1.00000 305 -0.8824 1.00000 306 -0.8738 1.00000 307 -0.8311 1.00000 308 -0.8292 1.00000 309 -0.7080 1.00000 310 -0.6939 1.00000 311 -0.6874 1.00000 312 -0.6847 1.00000 313 -0.6800 1.00000 314 -0.6487 1.00000 315 -0.5818 1.00000 316 -0.5805 1.00000 317 -0.5466 1.00000 318 -0.4953 1.00019 319 -0.4868 1.00044 320 -0.4817 1.00073 321 -0.4693 1.00218 322 -0.3792 0.89672 323 -0.3684 0.76727 324 -0.3195 0.06215 325 -0.3164 0.03879 326 -0.3139 0.02243 327 -0.3108 0.00595 328 -0.3086 -0.00413 329 -0.3074 -0.00856 330 -0.3059 -0.01389 331 -0.3049 -0.01682 332 -0.3038 -0.01992 333 -0.3010 -0.02631 334 -0.2987 -0.03015 335 -0.2921 -0.03527 336 -0.2621 -0.01483 337 -0.2610 -0.01397 338 -0.2574 -0.01142 339 -0.1606 -0.00000 340 -0.0947 -0.00000 341 -0.0835 -0.00000 342 -0.0826 -0.00000 343 -0.0801 -0.00000 344 -0.0779 -0.00000 345 -0.0758 -0.00000 346 -0.0706 -0.00000 347 -0.0582 -0.00000 348 -0.0555 -0.00000 349 -0.0520 -0.00000 350 -0.0484 -0.00000 351 -0.0479 -0.00000 352 -0.0449 -0.00000 353 0.0384 -0.00000 354 0.2153 -0.00000 355 0.2162 -0.00000 356 0.2170 -0.00000 357 0.2489 -0.00000 358 0.2505 -0.00000 359 0.2562 -0.00000 360 0.2727 -0.00000 361 0.5512 -0.00000 362 0.5896 -0.00000 363 0.6406 -0.00000 364 1.0189 0.00000 365 1.7044 0.00000 366 1.7047 0.00000 367 1.7068 0.00000 368 1.7073 0.00000 369 1.7086 0.00000 370 1.7102 0.00000 371 1.9573 0.00000 372 2.0262 0.00000 373 2.0336 0.00000 374 2.0414 0.00000 375 2.0514 0.00000 376 2.0568 0.00000 377 2.0708 0.00000 378 2.1282 0.00000 379 2.1584 0.00000 380 2.2293 0.00000 381 2.2330 0.00000 382 2.2386 0.00000 383 2.2473 0.00000 384 2.2497 0.00000 385 2.3035 0.00000 386 2.3727 0.00000 387 2.3814 0.00000 388 2.3936 0.00000 389 2.4349 0.00000 390 2.7232 0.00000 391 2.7259 0.00000 392 2.7542 0.00000 393 3.3423 0.00000 394 3.3626 0.00000 395 3.3645 0.00000 396 3.3825 0.00000 397 3.4028 0.00000 398 3.4530 0.00000 399 4.2386 0.00000 400 4.3022 0.00000 401 4.3644 0.00000 402 4.3780 0.00000 403 4.4600 0.00000 404 4.5264 0.00000 405 4.8902 0.00000 406 5.1390 0.00000 407 5.1896 0.00000 408 5.2015 0.00000 409 5.2283 0.00000 410 5.2526 0.00000 411 5.2692 0.00000 412 5.3278 0.00000 413 5.3980 0.00000 414 5.6425 0.00000 415 5.6577 0.00000 416 5.6949 0.00000 417 5.7266 0.00000 418 5.7663 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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) -37.81567 E6 (eV) : -20.0023 E8 (eV) : -17.8134 % 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 389210.61020388156.64379************ -497.47825 -28.36456 151.26301 Hartree399285.12562398518.24766************ -292.87635 -13.64296 159.82280 E(xc) -2992.03798 -2992.89424 -3010.88496 -0.77647 0.00652 -0.06433 Local ************************805994.30789 771.53885 45.30908 -312.30344 n-local 309.68863 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-.108E+02 0.222E-02 0.708E-03 0.457E-02 ----------------------------------------------------------------------------------------------- -.235E+02 -.326E+02 -.795E+01 -.256E-12 -.114E-12 0.437E-10 0.235E+02 0.326E+02 0.992E+01 0.612E-02 0.560E-02 -.197E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02640 6.37465 0.03424 -0.003110 0.009650 -0.204421 9.64050 8.77494 0.03407 -0.004829 -0.001396 -0.223005 8.25474 6.37459 0.03435 0.004621 0.004349 -0.193961 6.86890 8.77510 0.03390 0.006275 0.013695 -0.235646 12.41220 3.97409 0.03423 -0.007788 -0.006586 -0.201498 11.02638 1.57380 0.03401 -0.004852 0.002826 -0.226169 9.64058 3.97419 0.03401 0.002314 0.000662 -0.227205 2.71111 1.57378 0.03412 -0.010314 -0.000331 -0.208820 15.18401 8.77511 0.03423 -0.001395 0.015651 -0.203037 13.79808 6.37467 0.03422 -0.006504 0.010954 -0.205822 12.41223 8.77495 0.03415 -0.005014 0.002635 -0.215283 5.48294 6.37461 0.03427 -0.001142 0.006353 -0.199313 8.25477 1.57372 0.03409 0.007766 -0.006498 -0.218196 6.86892 3.97417 0.03428 0.008246 0.000330 -0.196759 5.48302 1.57377 0.03428 0.004553 -0.001939 -0.199965 4.09709 3.97418 0.03414 -0.000699 0.000542 -0.214016 12.41223 7.17444 2.30166 -0.004254 -0.020815 0.184787 11.02647 4.77426 2.30150 0.008487 -0.002919 0.173048 9.64058 7.17460 2.30199 0.002806 -0.004128 0.218480 13.79869 4.77424 2.30243 0.055115 -0.008537 0.255533 11.02626 9.57491 2.30164 -0.017549 -0.013026 0.182711 4.09715 2.37429 2.30219 0.010191 0.037296 0.239264 8.25485 9.57501 2.30137 0.018234 -0.004688 0.159612 12.41296 2.37432 2.30232 0.072078 0.037139 0.252561 8.25445 4.77435 2.30182 -0.020299 0.013696 0.196384 6.86870 7.17450 2.30189 -0.005987 -0.015640 0.207542 5.48256 4.77419 2.30261 -0.032833 -0.006539 0.271457 15.18401 7.17395 2.30204 0.007442 -0.064991 0.217564 9.64053 2.37381 2.30155 0.007406 -0.009764 0.177509 13.79813 9.57498 2.30169 0.002403 -0.005625 0.191783 6.86828 2.37412 2.30206 -0.053917 0.019363 0.218090 16.56983 9.57466 2.30175 0.006336 -0.036130 0.192860 5.47977 3.17055 4.57116 -0.004781 -0.001171 -0.026697 4.10032 5.56584 4.57544 -0.023565 0.032276 -0.120463 2.71851 3.17171 4.57248 0.072336 0.011112 0.119684 12.41092 5.56683 4.55668 0.001151 -0.001387 0.032678 6.87240 0.76904 4.55519 0.002788 0.008571 0.054195 11.02720 7.96777 4.55746 -0.000274 0.007534 0.036598 4.09645 0.76554 4.55646 0.009867 0.001132 0.033673 13.79936 7.96986 4.55392 0.004544 0.002116 0.032389 9.64005 5.56550 4.55911 -0.001302 -0.017514 0.053718 8.25721 3.16693 4.55339 0.016388 -0.015240 0.015250 6.86853 5.57071 4.56610 0.016927 -0.053789 0.019610 11.02768 3.16543 4.55541 -0.011829 0.014087 0.053911 8.25378 7.96844 4.55749 0.001110 0.019888 0.019326 1.32299 0.76877 4.55314 0.004742 -0.000934 0.048643 5.48142 7.96791 4.55928 0.007579 0.005892 0.040015 9.64193 0.76911 4.55880 -0.026907 0.008289 0.067375 6.89075 3.95122 6.84880 0.042327 -0.049564 0.083373 5.48738 1.54180 6.85416 -0.033973 0.042385 0.012099 4.08979 3.95011 6.89105 -0.016052 0.159585 -0.123659 8.25792 1.55561 6.86891 0.007163 0.089302 0.234094 5.48765 6.37879 6.86460 0.140872 0.113902 -0.337923 15.17940 8.76960 6.85810 0.036266 -0.047171 0.017313 13.78073 6.37204 6.85134 -0.011665 0.028989 -0.123377 12.41102 8.76074 6.86101 -0.003557 -0.004282 -0.029726 2.70537 1.54543 6.85561 0.012397 0.022646 0.021311 12.39842 3.95989 6.85817 0.029238 0.006097 0.009374 11.02712 1.55919 6.86391 0.005640 -0.004870 -0.043567 9.64813 3.95880 6.86946 -0.048726 0.003881 0.094856 9.64159 8.75646 6.86195 0.001225 -0.004841 -0.017367 8.26847 6.36377 6.87158 -0.064839 -0.001115 0.006751 6.87430 8.76513 6.85917 -0.026750 -0.042187 -0.001539 11.02476 6.36114 6.86461 -0.007966 0.002663 -0.027091 7.93482 3.32614 9.37399 -0.584910 1.947504 -0.610681 7.76150 5.25084 9.15939 2.460612 3.129353 -3.046558 5.46051 4.61385 9.41871 1.391695 -0.708562 0.336205 4.56073 5.76339 9.37893 -0.566269 0.942640 0.055771 7.40935 4.74670 9.83143 -3.550679 -4.532349 -4.382391 4.57857 4.83604 9.12411 -1.048465 -0.509731 0.069675 8.79622 3.95204 11.12897 7.739387 -1.423989 1.693323 6.33904 5.26230 11.49216 -0.080573 1.522423 2.368859 7.48943 4.31637 11.39899 -5.934962 -0.669160 3.294905 ----------------------------------------------------------------------------------- total drift: 0.000303 -0.000271 -0.001205 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -448.3421571382 eV energy without entropy= -448.3408454144 energy(sigma->0) = -448.34171990 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.217 7.203 7.797 2 0.377 0.217 7.203 7.797 3 0.376 0.218 7.203 7.797 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.203 7.797 6 0.377 0.217 7.205 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.204 7.798 10 0.376 0.217 7.203 7.797 11 0.377 0.217 7.203 7.797 12 0.377 0.217 7.203 7.797 13 0.377 0.217 7.204 7.798 14 0.376 0.217 7.203 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.203 7.797 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.199 7.842 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.199 7.841 21 0.367 0.277 7.199 7.842 22 0.366 0.276 7.199 7.841 23 0.367 0.277 7.199 7.842 24 0.367 0.276 7.198 7.842 25 0.367 0.276 7.199 7.842 26 0.367 0.276 7.199 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.200 7.842 29 0.367 0.277 7.197 7.841 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 0.272 7.196 7.833 34 0.364 0.271 7.200 7.835 35 0.365 0.274 7.189 7.829 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.836 38 0.365 0.272 7.197 7.835 39 0.365 0.273 7.197 7.835 40 0.366 0.273 7.198 7.836 41 0.365 0.272 7.198 7.835 42 0.366 0.272 7.199 7.837 43 0.365 0.272 7.198 7.835 44 0.365 0.273 7.198 7.836 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.197 7.836 47 0.365 0.273 7.195 7.834 48 0.366 0.273 7.198 7.837 49 0.372 0.217 7.216 7.804 50 0.374 0.213 7.207 7.794 51 0.352 0.216 7.198 7.766 52 0.373 0.216 7.200 7.789 53 0.367 0.211 7.223 7.801 54 0.375 0.215 7.203 7.793 55 0.375 0.212 7.212 7.800 56 0.376 0.215 7.201 7.792 57 0.375 0.213 7.204 7.792 58 0.375 0.213 7.205 7.793 59 0.375 0.214 7.203 7.792 60 0.373 0.217 7.202 7.792 61 0.376 0.215 7.201 7.792 62 0.379 0.218 7.208 7.806 63 0.375 0.215 7.201 7.791 64 0.376 0.215 7.201 7.792 65 0.647 0.114 0.045 0.806 66 1.214 0.779 0.418 2.412 67 1.197 0.705 0.380 2.282 68 1.189 0.658 0.371 2.219 69 0.150 0.652 0.000 0.802 70 0.147 0.643 0.000 0.791 71 0.155 0.639 0.000 0.794 72 0.156 0.623 0.000 0.779 73 0.508 0.674 0.161 1.343 -------------------------------------------------- tot 29.07 21.18 462.25 512.50 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 0.001 0.001 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 -0.001 -0.000 -0.000 -0.001 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): 7003.062 User time (sec): 5440.011 System time (sec): 1563.050 Elapsed time (sec): 7008.106 Maximum memory used (kb): 214756. Average memory used (kb): N/A Minor page faults: 323071 Major page faults: 10 Voluntary context switches: 3441