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 2024.09.21 12:19:43 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.412 0.913 0.000- 3 2.77 15 2.77 1 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 26 2.80 23 2.80 32 2.80 5 0.912 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80 24 2.80 7 0.662 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.162 0.164 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 4 2.77 11 2.77 10 2.77 28 2.79 32 2.80 30 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.77 28 2.79 17 2.80 20 2.80 11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.664 0.001- 4 2.77 9 2.77 3 2.77 10 2.77 14 2.77 16 2.78 28 2.79 26 2.79 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 6 2.77 15 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 40 2.77 38 2.77 19 2.77 36 2.77 18 2.77 21 2.77 28 2.77 30 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.76 25 2.77 17 2.77 44 2.77 29 2.77 19 2.77 20 2.77 24 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.747 0.080- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 23 2.77 26 2.77 25 2.77 1 2.80 3 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.76 28 2.77 22 2.77 27 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.996 0.080- 23 2.77 39 2.77 38 2.77 30 2.77 19 2.77 17 2.77 22 2.77 37 2.77 31 2.77 15 2.80 11 2.80 2 2.80 22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 33 2.76 35 2.77 20 2.77 24 2.77 21 2.77 23 2.78 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.76 21 2.77 24 2.77 39 2.77 19 2.77 46 2.77 32 2.77 26 2.78 22 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.247 0.080- 44 2.75 20 2.76 46 2.77 23 2.77 22 2.77 35 2.77 18 2.77 32 2.78 29 2.78 8 2.80 5 2.80 6 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.77 29 2.77 42 2.77 18 2.77 31 2.77 27 2.77 26 2.77 19 2.77 7 2.79 14 2.80 3 2.80 26 0.245 0.746 0.079- 43 2.75 45 2.76 47 2.76 19 2.77 32 2.77 27 2.77 25 2.77 28 2.77 23 2.78 3 2.79 12 2.79 4 2.80 27 0.245 0.496 0.080- 43 2.76 34 2.76 22 2.76 31 2.77 25 2.77 20 2.77 26 2.77 28 2.77 33 2.78 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 27 2.77 30 2.77 26 2.77 32 2.78 12 2.79 10 2.79 9 2.79 29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 32 2.77 18 2.77 48 2.77 30 2.77 31 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 48 2.77 29 2.77 17 2.77 28 2.77 32 2.77 13 2.80 9 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 33 2.77 21 2.77 37 2.77 29 2.77 15 2.80 13 2.80 14 2.80 32 0.995 0.997 0.080- 47 2.75 48 2.77 46 2.77 29 2.77 26 2.77 23 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.73 22 2.76 37 2.77 35 2.77 31 2.77 42 2.77 34 2.77 43 2.77 39 2.78 27 2.78 51 2.81 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 33 2.77 36 2.78 40 2.78 43 2.78 47 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.77 34 2.77 39 2.77 33 2.77 46 2.77 44 2.77 24 2.77 36 2.77 51 2.78 20 2.78 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.76 17 2.77 44 2.77 38 2.77 35 2.77 34 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 42 2.77 30 2.77 33 2.77 39 2.77 38 2.77 21 2.77 31 2.77 48 2.78 50 2.80 52 2.80 56 2.80 38 0.579 0.829 0.157- 19 2.77 17 2.77 21 2.77 39 2.77 37 2.77 40 2.77 36 2.77 45 2.77 41 2.77 56 2.80 61 2.81 64 2.81 39 0.329 0.079 0.158- 45 2.76 22 2.76 46 2.77 21 2.77 35 2.77 37 2.77 38 2.77 23 2.77 33 2.78 50 2.80 61 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 17 2.77 28 2.77 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.76 36 2.76 43 2.77 25 2.77 19 2.77 62 2.77 42 2.77 38 2.77 44 2.78 45 2.79 60 2.79 64 2.81 42 0.580 0.328 0.157- 29 2.75 48 2.76 31 2.76 49 2.77 37 2.77 25 2.77 44 2.77 41 2.77 33 2.77 43 2.78 60 2.80 52 2.82 43 0.329 0.580 0.157- 25 2.75 26 2.75 27 2.76 41 2.77 45 2.77 33 2.77 53 2.77 49 2.78 34 2.78 47 2.78 42 2.78 62 2.81 44 0.830 0.329 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 36 2.77 18 2.77 42 2.77 35 2.77 41 2.78 60 2.78 58 2.81 59 2.81 45 0.328 0.831 0.157- 23 2.76 19 2.76 39 2.76 46 2.76 26 2.76 62 2.77 47 2.77 43 2.77 38 2.77 41 2.79 63 2.81 61 2.82 46 0.079 0.080 0.158- 44 2.76 45 2.76 47 2.76 24 2.77 39 2.77 32 2.77 35 2.77 48 2.77 23 2.77 57 2.80 63 2.80 59 2.80 47 0.078 0.831 0.157- 53 2.75 32 2.75 48 2.76 26 2.76 46 2.76 28 2.77 40 2.77 45 2.77 43 2.78 34 2.78 54 2.82 63 2.82 48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77 37 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.412 0.235- 33 2.73 65 2.75 42 2.77 43 2.78 52 2.78 50 2.79 51 2.79 53 2.80 60 2.81 62 2.82 50 0.412 0.160 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81 33 2.81 51 0.159 0.414 0.237- 58 2.75 55 2.77 35 2.78 57 2.78 49 2.79 53 2.81 50 2.81 33 2.81 34 2.81 52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 50 2.78 49 2.78 60 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.666 0.234- 68 2.73 47 2.75 63 2.75 54 2.75 34 2.77 43 2.77 62 2.80 49 2.80 55 2.80 51 2.81 54 0.912 0.913 0.237- 53 2.75 52 2.75 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.664 0.236- 56 2.75 64 2.75 51 2.77 54 2.77 36 2.78 40 2.78 58 2.78 53 2.80 34 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.162 0.162 0.237- 63 2.75 61 2.77 50 2.77 59 2.77 51 2.78 58 2.78 46 2.80 35 2.80 39 2.81 58 0.912 0.412 0.237- 60 2.74 51 2.75 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.81 36 2.81 59 0.913 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 58 2.77 52 2.77 48 2.80 46 2.80 44 2.81 60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 44 2.78 52 2.79 41 2.79 42 2.80 49 2.81 62 2.81 61 0.412 0.913 0.237- 62 2.73 50 2.75 56 2.76 57 2.77 63 2.77 64 2.77 39 2.80 38 2.81 45 2.82 62 0.413 0.666 0.235- 66 2.42 61 2.73 64 2.74 63 2.76 45 2.77 41 2.77 53 2.80 60 2.81 43 2.81 49 2.82 63 0.162 0.913 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.81 47 2.82 64 0.662 0.662 0.237- 62 2.74 55 2.75 60 2.76 58 2.77 56 2.77 61 2.77 36 2.81 38 2.81 41 2.81 65 0.537 0.392 0.318- 69 0.99 66 1.56 49 2.75 66 0.446 0.552 0.309- 69 1.02 65 1.56 62 2.42 67 0.255 0.490 0.324- 70 0.98 68 1.55 68 0.107 0.620 0.322- 70 0.98 67 1.55 53 2.73 69 0.439 0.465 0.313- 65 0.99 66 1.02 70 0.157 0.518 0.321- 67 0.98 68 0.98 71 0.588 0.411 0.387- 72 0.326 0.538 0.402- 73 0.460 0.416 0.403- 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) 0.661398680 0.663441190 0.000698490 0.411544870 0.913367580 0.000454750 0.411648590 0.663531040 0.000764820 0.161492490 0.913456010 0.000651270 0.911658590 0.413235880 0.000780650 0.911794210 0.163240880 0.000923000 0.661669680 0.413366630 0.000729190 0.161667980 0.163576560 0.000784260 0.911486750 0.913422430 0.000773930 0.911288040 0.663398550 0.000642240 0.661530970 0.913263000 0.000651280 0.161494460 0.663502390 0.000660470 0.661740870 0.163092970 0.000818390 0.411735250 0.413209490 0.000658600 0.411489130 0.163218060 0.000876010 0.161580820 0.413150140 0.000802000 0.744980180 0.746312230 0.079682670 0.745114330 0.496364790 0.079709420 0.495201230 0.746506810 0.079753710 0.995292010 0.496234860 0.079747820 0.495159920 0.996333430 0.079727170 0.245623300 0.246862690 0.080288030 0.245309720 0.996675470 0.079534490 0.995846660 0.246642340 0.079989500 0.495407470 0.496131720 0.079603600 0.245202490 0.746409030 0.079490060 0.245368990 0.496188410 0.079520750 0.995028000 0.746186000 0.079503470 0.745210660 0.246373210 0.079753840 0.744830530 0.996540240 0.079841330 0.494960340 0.246506110 0.079840210 0.995108910 0.996560380 0.079807160 0.329087850 0.329804870 0.157931300 0.078442870 0.579432270 0.156844200 0.079311170 0.329454240 0.158044700 0.828338910 0.578945350 0.157272420 0.578476350 0.079482120 0.157695030 0.578678170 0.829388520 0.157451070 0.328710060 0.079220760 0.157558030 0.828358850 0.830114060 0.157188970 0.579279370 0.578843190 0.157340180 0.579895810 0.328430340 0.157173270 0.329168660 0.579937790 0.156583610 0.829799320 0.328503300 0.157289020 0.327870270 0.830699280 0.156969580 0.078793350 0.079759550 0.157579580 0.077882330 0.830832300 0.156939640 0.828778690 0.079620770 0.157620480 0.411898680 0.412100070 0.234556490 0.412423300 0.160449390 0.236966170 0.159089640 0.413776800 0.236738650 0.663085390 0.161209870 0.236957750 0.161034270 0.665953940 0.234227940 0.911680530 0.912883820 0.236883210 0.909573780 0.664032460 0.235554920 0.661853380 0.912364910 0.236811020 0.162273890 0.161683720 0.236992300 0.911568200 0.412286440 0.236886650 0.912589840 0.161921440 0.236917500 0.665135050 0.411747520 0.235898810 0.412245290 0.912810050 0.236817570 0.413035830 0.666216590 0.235296450 0.162106560 0.913345760 0.236774370 0.662345820 0.662395260 0.236888450 0.537135250 0.392174780 0.318253580 0.446350480 0.552159640 0.309182950 0.254636640 0.490316770 0.323932410 0.107255330 0.619873880 0.322260680 0.439110440 0.464657230 0.313123470 0.156534280 0.517511040 0.320723310 0.587676420 0.411177900 0.387431770 0.325616650 0.538375100 0.402040090 0.460171070 0.416125820 0.402721210 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) 0.66139868 0.66344119 0.00069849 0.41154487 0.91336758 0.00045475 0.41164859 0.66353104 0.00076482 0.16149249 0.91345601 0.00065127 0.91165859 0.41323588 0.00078065 0.91179421 0.16324088 0.00092300 0.66166968 0.41336663 0.00072919 0.16166798 0.16357656 0.00078426 0.91148675 0.91342243 0.00077393 0.91128804 0.66339855 0.00064224 0.66153097 0.91326300 0.00065128 0.16149446 0.66350239 0.00066047 0.66174087 0.16309297 0.00081839 0.41173525 0.41320949 0.00065860 0.41148913 0.16321806 0.00087601 0.16158082 0.41315014 0.00080200 0.74498018 0.74631223 0.07968267 0.74511433 0.49636479 0.07970942 0.49520123 0.74650681 0.07975371 0.99529201 0.49623486 0.07974782 0.49515992 0.99633343 0.07972717 0.24562330 0.24686269 0.08028803 0.24530972 0.99667547 0.07953449 0.99584666 0.24664234 0.07998950 0.49540747 0.49613172 0.07960360 0.24520249 0.74640903 0.07949006 0.24536899 0.49618841 0.07952075 0.99502800 0.74618600 0.07950347 0.74521066 0.24637321 0.07975384 0.74483053 0.99654024 0.07984133 0.49496034 0.24650611 0.07984021 0.99510891 0.99656038 0.07980716 0.32908785 0.32980487 0.15793130 0.07844287 0.57943227 0.15684420 0.07931117 0.32945424 0.15804470 0.82833891 0.57894535 0.15727242 0.57847635 0.07948212 0.15769503 0.57867817 0.82938852 0.15745107 0.32871006 0.07922076 0.15755803 0.82835885 0.83011406 0.15718897 0.57927937 0.57884319 0.15734018 0.57989581 0.32843034 0.15717327 0.32916866 0.57993779 0.15658361 0.82979932 0.32850330 0.15728902 0.32787027 0.83069928 0.15696958 0.07879335 0.07975955 0.15757958 0.07788233 0.83083230 0.15693964 0.82877869 0.07962077 0.15762048 0.41189868 0.41210007 0.23455649 0.41242330 0.16044939 0.23696617 0.15908964 0.41377680 0.23673865 0.66308539 0.16120987 0.23695775 0.16103427 0.66595394 0.23422794 0.91168053 0.91288382 0.23688321 0.90957378 0.66403246 0.23555492 0.66185338 0.91236491 0.23681102 0.16227389 0.16168372 0.23699230 0.91156820 0.41228644 0.23688665 0.91258984 0.16192144 0.23691750 0.66513505 0.41174752 0.23589881 0.41224529 0.91281005 0.23681757 0.41303583 0.66621659 0.23529645 0.16210656 0.91334576 0.23677437 0.66234582 0.66239526 0.23688845 0.53713525 0.39217478 0.31825358 0.44635048 0.55215964 0.30918295 0.25463664 0.49031677 0.32393241 0.10725533 0.61987388 0.32226068 0.43911044 0.46465723 0.31312347 0.15653428 0.51751104 0.32072331 0.58767642 0.41117790 0.38743177 0.32561665 0.53837510 0.40204009 0.46017107 0.41612582 0.40272121 position of ions in cartesian coordinates (Angst): 11.01061320 6.37005484 0.02029282 9.62596347 8.76973221 0.01321158 8.24215719 6.37091754 0.02221987 6.85414813 8.77058128 0.01892096 12.39821914 3.96769941 0.02267976 11.01388812 1.56736328 0.02681538 9.62734209 3.96895481 0.02118473 2.69917499 1.57058632 0.02278464 15.16907280 8.77025886 0.02248453 13.78087499 6.36964543 0.01865862 12.39695445 8.76872808 0.01892125 5.46856473 6.37064246 0.01918825 8.24075199 1.56594311 0.02377620 6.85547314 3.96744603 0.01913392 5.46692959 1.56714417 0.02545020 4.08170717 3.96687617 0.02330003 12.39666429 7.16574416 2.31497371 11.01258061 4.76586468 2.31575087 9.62846888 7.16761243 2.31703760 13.78555509 4.76461715 2.31686648 11.01291210 9.56633185 2.31626655 4.09167161 2.37026114 2.33256088 8.24474418 9.56961596 2.31066873 12.40810094 2.36814544 2.32388787 8.24281380 4.76362685 2.31267654 6.85621599 7.16667359 2.30937793 5.47097661 4.76417116 2.31026955 15.16821953 7.16453216 2.30976752 9.62783294 2.36556138 2.31704137 13.78213144 9.56831755 2.31958317 6.85406958 2.36683743 2.31955063 16.55705428 9.56851092 2.31859045 5.47682045 3.16663352 4.58828511 4.08174166 5.56344012 4.55670223 2.70562786 3.16326693 4.59157965 12.39306430 5.55876494 4.56914306 6.85411413 0.76315048 4.58142090 11.01341987 7.96340420 4.57433327 4.08353160 0.76064102 4.57744071 13.78562641 7.97037050 4.56671863 9.63119995 5.55778405 4.57111165 8.24988340 3.15343592 4.56626251 6.86431556 5.56829389 4.54913146 11.02094289 3.15413645 4.56962533 8.24000407 7.97598951 4.56034482 1.31571696 0.76581424 4.57806679 5.46915035 7.97726670 4.55947499 9.62995956 0.76448173 4.57925504 6.85113506 3.95679389 6.81443166 5.46193866 1.54056068 6.88443867 4.05756156 3.97289307 6.87782867 8.24521968 1.54786246 6.88419405 5.47705269 6.39418110 6.80488649 15.16823546 8.76508737 6.88202848 13.76538321 6.37573194 6.84343845 12.39555046 8.76010504 6.87993119 2.69539979 1.55241215 6.88519781 12.39195383 3.95858333 6.88212842 11.01539494 1.55469463 6.88302469 9.65678684 3.95340887 6.85342929 9.63063832 8.76437907 6.88012148 8.27242459 6.39670295 6.83592928 6.86034510 8.76952271 6.87886642 11.01531599 6.36001231 6.88218072 8.12916546 3.76548049 9.24603395 8.00951183 5.30158097 8.98251028 5.54117698 4.70779439 9.41101766 4.62536852 5.95174172 9.36244987 7.44417705 4.46142338 9.09699189 4.60427605 4.96890117 9.31778556 8.79485315 3.94793964 11.25582719 6.59453412 5.16922821 11.68023411 7.40864272 3.99544727 11.70002229 -------------------------------------------------------------------------------------------------------- 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 4636 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4225711E+04 (-0.2538572E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14405.826931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004075 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634584 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403409.36113616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75375582 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00095946 eigenvalues EBANDS = 2468.34085290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.71089582 eV energy without entropy = 4225.71185528 energy(sigma->0) = 4225.71121564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4329491E+04 (-0.3923777E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14405.826931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004075 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634584 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403409.36113616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75375582 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00307108 eigenvalues EBANDS = -1861.15408926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.78001580 eV energy without entropy = -103.78308689 energy(sigma->0) = -103.78103950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3229792E+03 (-0.3016947E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14405.826931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004075 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634584 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403409.36113616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75375582 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01104769 eigenvalues EBANDS = -2184.14124466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.75919459 eV energy without entropy = -426.77024228 energy(sigma->0) = -426.76287716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8552563E+01 (-0.8451840E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14405.826931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004075 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634584 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403409.36113616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75375582 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01312400 eigenvalues EBANDS = -2192.69588436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.31175798 eV energy without entropy = -435.32488198 energy(sigma->0) = -435.31613265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.2927871E+00 (-0.2920489E+00) number of electron 674.0000009 magnetization 69.8788047 augmentation part 188.3528341 magnetization 53.5788773 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14405.826931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10003E+02 rms(broyden)= 0.10003E+02 rms(prec ) = 0.10078E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634584 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403409.36113616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75375582 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01321420 eigenvalues EBANDS = -2192.98876161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.60454503 eV energy without entropy = -435.61775924 energy(sigma->0) = -435.60894977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4677459E+02 (-0.1102593E+02) number of electron 674.0000009 magnetization 67.1192658 augmentation part 199.3504972 magnetization 50.3791550 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.788375 electrons x Angstroem Tr[quadrupol] -14392.422663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018183 eV added-field ion interaction 8.965817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72694E+01 rms(broyden)= 0.72688E+01 rms(prec ) = 0.77769E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 0.9112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.59990455 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402569.18666551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93630780 PAW double counting = 52116.30661698 -50408.23871833 entropy T*S EENTRO = 0.01667564 eigenvalues EBANDS = -2909.73419411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.82995982 eV energy without entropy = -388.84663546 energy(sigma->0) = -388.83551836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.4023314E+03 (-0.4290809E+02) number of electron 674.0000008 magnetization 65.5842281 augmentation part 182.2343709 magnetization 46.1875823 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.392292 electrons x Angstroem Tr[quadrupol] -14410.503582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.195394 eV added-field ion interaction -129.912843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14693E+02 rms(broyden)= 0.14692E+02 rms(prec ) = 0.19668E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 1.0707 0.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1222.54403325 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403394.27321020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.21904572 PAW double counting = 56113.60813323 -54438.92663028 entropy T*S EENTRO = -0.00336399 eigenvalues EBANDS = -2305.79949438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.16137349 eV energy without entropy = -791.15800950 energy(sigma->0) = -791.16025216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10032 total energy-change (2. order) : 0.2931001E+03 (-0.1113952E+02) number of electron 674.0000009 magnetization 62.7898817 augmentation part 195.8499031 magnetization 50.6092688 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.074274 electrons x Angstroem Tr[quadrupol] -14409.778662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.125872 eV added-field ion interaction 60.722689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91214E+01 rms(broyden)= 0.91210E+01 rms(prec ) = 0.10284E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6314 1.4046 0.3239 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.24908729 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403165.03853780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.88477505 PAW double counting = 58100.49567982 -56450.38148616 entropy T*S EENTRO = -0.01418066 eigenvalues EBANDS = -2408.72671032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.06125960 eV energy without entropy = -498.04707895 energy(sigma->0) = -498.05653272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) : 0.7817679E+02 (-0.6747470E+01) number of electron 674.0000009 magnetization 60.1424794 augmentation part 199.8270045 magnetization 49.3007279 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.597456 electrons x Angstroem Tr[quadrupol] -14389.605416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010443 eV added-field ion interaction -12.142309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58502E+01 rms(broyden)= 0.58498E+01 rms(prec ) = 0.79067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7150 1.7101 0.6439 0.3828 0.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.49951887 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402548.61079055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.94082276 PAW double counting = 60849.53913216 -59228.82439043 entropy T*S EENTRO = -0.02241177 eigenvalues EBANDS = -2849.87646333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.88446913 eV energy without entropy = -419.86205736 energy(sigma->0) = -419.87699854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) : 0.4398111E+02 (-0.3868835E+01) number of electron 674.0000009 magnetization 58.1674401 augmentation part 200.3450910 magnetization 42.5445250 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.582032 electrons x Angstroem Tr[quadrupol] -14410.359005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.073220 eV added-field ion interaction -51.032882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32296E+01 rms(broyden)= 0.32294E+01 rms(prec ) = 0.43911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7161 1.8849 0.5968 0.5968 0.3763 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.54616884 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403056.52557794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13446144 PAW double counting = 61320.72997657 -59693.69470766 entropy T*S EENTRO = 0.00975118 eigenvalues EBANDS = -2268.57354792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.90336232 eV energy without entropy = -375.91311350 energy(sigma->0) = -375.90661272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) :-0.1524820E+02 (-0.2071259E+01) number of electron 674.0000009 magnetization 56.4794093 augmentation part 200.4570906 magnetization 40.8898403 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.314534 electrons x Angstroem Tr[quadrupol] -14417.463222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002894 eV added-field ion interaction 12.023078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45682E+01 rms(broyden)= 0.45675E+01 rms(prec ) = 0.60301E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6939 2.1748 0.7044 0.4567 0.4567 0.1268 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.67245504 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403168.96035630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53340227 PAW double counting = 61928.25929048 -60304.68337383 entropy T*S EENTRO = -0.01798255 eigenvalues EBANDS = -2230.42511346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.15156517 eV energy without entropy = -391.13358263 energy(sigma->0) = -391.14557099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9951 total energy-change (2. order) : 0.1401472E+02 (-0.5927866E+00) number of electron 674.0000010 magnetization 55.6891745 augmentation part 200.6470633 magnetization 40.3770513 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.528640 electrons x Angstroem Tr[quadrupol] -14412.054527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008176 eV added-field ion interaction 18.630019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28915E+01 rms(broyden)= 0.28914E+01 rms(prec ) = 0.36546E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6557 2.0211 0.6462 0.6462 0.4429 0.4429 0.1264 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.27411390 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403063.20310997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.69565850 PAW double counting = 62628.74729281 -61013.16340345 entropy T*S EENTRO = -0.00233327 eigenvalues EBANDS = -2319.95517341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.13684171 eV energy without entropy = -377.13450844 energy(sigma->0) = -377.13606396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.2657705E+01 (-0.2929265E+00) number of electron 674.0000010 magnetization 54.8687692 augmentation part 201.1794733 magnetization 39.0453067 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.634146 electrons x Angstroem Tr[quadrupol] -14406.618361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011765 eV added-field ion interaction 16.672076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22084E+01 rms(broyden)= 0.22084E+01 rms(prec ) = 0.28562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6217 2.0569 0.6035 0.6035 0.5650 0.1266 0.3853 0.3853 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.31258228 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402936.68287457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40009013 PAW double counting = 62280.39297272 -60661.72344264 entropy T*S EENTRO = 0.00229351 eigenvalues EBANDS = -2444.65087167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47913706 eV energy without entropy = -374.48143057 energy(sigma->0) = -374.47990157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) : 0.3533512E-01 (-0.1442994E+00) number of electron 674.0000009 magnetization 53.2072120 augmentation part 201.1591489 magnetization 37.6221845 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.613414 electrons x Angstroem Tr[quadrupol] -14403.768566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011008 eV added-field ion interaction 21.617585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14044E+01 rms(broyden)= 0.14043E+01 rms(prec ) = 0.15926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6279 2.1258 0.7563 0.7563 0.6200 0.3966 0.3966 0.1265 0.2689 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.25884827 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402877.05333040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.90586186 PAW double counting = 62341.00866079 -60722.74846948 entropy T*S EENTRO = -0.01086147 eigenvalues EBANDS = -2506.27462468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.44380195 eV energy without entropy = -374.43294047 energy(sigma->0) = -374.44018146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.4264331E+01 (-0.1234750E+00) number of electron 674.0000009 magnetization 51.2008183 augmentation part 201.1285101 magnetization 35.9580538 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.576810 electrons x Angstroem Tr[quadrupol] -14400.400904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009733 eV added-field ion interaction 16.885647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14636E+01 rms(broyden)= 0.14635E+01 rms(prec ) = 0.17110E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6374 2.0671 0.7839 0.7839 0.6762 0.6762 0.4030 0.4030 0.1265 0.2466 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.52818486 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402832.48627850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.44956962 PAW double counting = 62575.12818828 -60958.63532952 entropy T*S EENTRO = -0.01482204 eigenvalues EBANDS = -2545.14775857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.70813271 eV energy without entropy = -378.69331067 energy(sigma->0) = -378.70319203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10571 total energy-change (2. order) :-0.3447685E+01 (-0.1348489E+00) number of electron 674.0000009 magnetization 49.2550391 augmentation part 200.6783259 magnetization 33.8471071 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.403890 electrons x Angstroem Tr[quadrupol] -14402.346743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004772 eV added-field ion interaction 8.208397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13295E+01 rms(broyden)= 0.13295E+01 rms(prec ) = 0.15939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6576 1.9381 1.0530 1.0530 0.7231 0.7231 0.3807 0.3807 0.3936 0.1265 0.2715 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.85589603 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402906.62466545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.46924845 PAW double counting = 62544.47358795 -60925.58563275 entropy T*S EENTRO = -0.00834426 eigenvalues EBANDS = -2466.20602062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.15581747 eV energy without entropy = -382.14747321 energy(sigma->0) = -382.15303605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10874 total energy-change (2. order) :-0.3296620E+01 (-0.1497408E+00) number of electron 674.0000009 magnetization 46.1261144 augmentation part 200.2944973 magnetization 30.9312040 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.215205 electrons x Angstroem Tr[quadrupol] -14405.086933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001355 eV added-field ion interaction 3.731600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96364E+00 rms(broyden)= 0.96361E+00 rms(prec ) = 0.11080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6964 1.8061 1.8061 1.1385 0.6975 0.6975 0.6493 0.3742 0.3742 0.1265 0.2709 0.2300 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38251587 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402986.28828159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.99078750 PAW double counting = 62447.74034674 -60826.46659893 entropy T*S EENTRO = -0.00605794 eigenvalues EBANDS = -2385.27526262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.45243780 eV energy without entropy = -385.44637987 energy(sigma->0) = -385.45041849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11154 total energy-change (2. order) :-0.5118616E+01 (-0.1517508E+00) number of electron 674.0000009 magnetization 43.8011599 augmentation part 200.1488018 magnetization 29.1729023 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.066983 electrons x Angstroem Tr[quadrupol] -14406.890855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 2.960135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72963E+00 rms(broyden)= 0.72961E+00 rms(prec ) = 0.84964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 1.9924 1.9924 1.1475 0.6887 0.6887 0.6849 0.3913 0.3913 0.4050 0.1265 0.2559 0.2442 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.61227485 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403034.62242065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.29445140 PAW double counting = 62413.09527751 -60791.23301300 entropy T*S EENTRO = -0.00549302 eigenvalues EBANDS = -2338.18224406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.57105380 eV energy without entropy = -390.56556078 energy(sigma->0) = -390.56922280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10625 total energy-change (2. order) :-0.3173285E+01 (-0.7673565E-01) number of electron 674.0000009 magnetization 40.9250645 augmentation part 200.2321843 magnetization 27.0315200 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.062237 electrons x Angstroem Tr[quadrupol] -14406.530003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 3.121774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76611E+00 rms(broyden)= 0.76610E+00 rms(prec ) = 0.94908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 2.1728 2.1728 0.9536 0.9536 0.7439 0.7439 0.5965 0.3882 0.3882 0.1265 0.3173 0.2650 0.2281 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77393113 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403023.74585524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.07204956 PAW double counting = 62395.98030415 -60774.60032965 entropy T*S EENTRO = -0.01001518 eigenvalues EBANDS = -2349.68453724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.74433930 eV energy without entropy = -393.73432412 energy(sigma->0) = -393.74100091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11441 total energy-change (2. order) :-0.3617975E+01 (-0.1211114E+00) number of electron 674.0000009 magnetization 39.1607014 augmentation part 200.3482540 magnetization 26.4885329 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.112394 electrons x Angstroem Tr[quadrupol] -14406.035763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction 5.972959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82483E+00 rms(broyden)= 0.82483E+00 rms(prec ) = 0.10082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 2.2124 2.2124 1.0154 1.0154 0.7636 0.7636 0.4811 0.4811 0.3813 0.3813 0.1265 0.2852 0.2497 0.2296 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62486074 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403001.47396929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.63537857 PAW double counting = 62294.59496278 -60673.12468157 entropy T*S EENTRO = -0.01462671 eigenvalues EBANDS = -2376.07435240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.36231471 eV energy without entropy = -397.34768800 energy(sigma->0) = -397.35743914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10827 total energy-change (2. order) :-0.1571999E+01 (-0.4759167E-01) number of electron 674.0000009 magnetization 36.8976814 augmentation part 200.3736926 magnetization 24.9399172 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.140526 electrons x Angstroem Tr[quadrupol] -14406.015261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000578 eV added-field ion interaction 7.887238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79510E+00 rms(broyden)= 0.79509E+00 rms(prec ) = 0.96781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7424 2.3191 2.2508 1.2121 1.2121 0.7170 0.7170 0.6658 0.6658 0.3817 0.3817 0.1265 0.3289 0.2580 0.2424 0.1854 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.53893085 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402995.48022037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.62311378 PAW double counting = 62240.06105035 -60618.45309847 entropy T*S EENTRO = -0.01915677 eigenvalues EBANDS = -2384.67504661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.93431409 eV energy without entropy = -398.91515731 energy(sigma->0) = -398.92792850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.2026919E+01 (-0.5697122E-01) number of electron 674.0000009 magnetization 32.7312734 augmentation part 200.3355309 magnetization 21.6596529 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.147705 electrons x Angstroem Tr[quadrupol] -14406.278440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000638 eV added-field ion interaction 8.290219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77942E+00 rms(broyden)= 0.77942E+00 rms(prec ) = 0.94551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8203 3.3064 2.2763 1.4665 1.4665 0.7100 0.7100 0.7044 0.7044 0.5185 0.3846 0.3846 0.1265 0.3055 0.2621 0.2314 0.1856 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.94185197 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402999.77690354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.22441746 PAW double counting = 62192.41954220 -60570.65112299 entropy T*S EENTRO = -0.01585303 eigenvalues EBANDS = -2381.57327864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.96123340 eV energy without entropy = -400.94538036 energy(sigma->0) = -400.95594905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12379 total energy-change (2. order) :-0.3059867E+01 (-0.1284649E+00) number of electron 674.0000009 magnetization 28.8106114 augmentation part 200.2098071 magnetization 19.5589197 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.090904 electrons x Angstroem Tr[quadrupol] -14407.371812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction 4.559673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71818E+00 rms(broyden)= 0.71817E+00 rms(prec ) = 0.84091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8570 4.0769 2.3965 1.5428 1.5428 0.7194 0.7194 0.7175 0.7175 0.6226 0.3829 0.3829 0.1265 0.3347 0.2697 0.2629 0.2312 0.1856 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.21170227 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403022.41462884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.07358980 PAW double counting = 62096.15419321 -60473.88268702 entropy T*S EENTRO = -0.02201502 eigenvalues EBANDS = -2356.61136847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.02110089 eV energy without entropy = -403.99908587 energy(sigma->0) = -404.01376255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12158 total energy-change (2. order) :-0.2621299E+01 (-0.8626963E-01) number of electron 674.0000009 magnetization 26.9064691 augmentation part 200.1187575 magnetization 19.2195767 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.019855 electrons x Angstroem Tr[quadrupol] -14408.921240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.936677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56421E+00 rms(broyden)= 0.56420E+00 rms(prec ) = 0.61796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8462 4.3573 2.4142 1.5786 1.5786 0.7233 0.7233 0.7289 0.7289 0.5799 0.3813 0.3813 0.1265 0.3192 0.2902 0.2902 0.2606 0.2309 0.1856 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71558241 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403048.50603373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.00671965 PAW double counting = 61989.59560324 -60366.73808960 entropy T*S EENTRO = -0.02410856 eigenvalues EBANDS = -2326.16218692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.64240034 eV energy without entropy = -406.61829178 energy(sigma->0) = -406.63436415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11131 total energy-change (2. order) :-0.1729367E+01 (-0.2140091E-01) number of electron 674.0000009 magnetization 25.5523196 augmentation part 200.0782110 magnetization 18.6844322 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.082034 electrons x Angstroem Tr[quadrupol] -14409.719408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction -3.625246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49891E+00 rms(broyden)= 0.49890E+00 rms(prec ) = 0.52639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 4.4571 2.4210 1.6059 1.6059 0.7253 0.7253 0.7241 0.7241 0.5391 0.3861 0.3861 0.3761 0.3761 0.1265 0.3124 0.2607 0.2316 0.2093 0.1854 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.02682769 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403060.54258318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50849520 PAW double counting = 61946.45592617 -60323.39049537 entropy T*S EENTRO = -0.02683480 eigenvalues EBANDS = -2311.87321619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.37176732 eV energy without entropy = -408.34493252 energy(sigma->0) = -408.36282239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.1107404E+01 (-0.9589567E-02) number of electron 674.0000009 magnetization 24.9698685 augmentation part 200.0542399 magnetization 18.7769212 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.156014 electrons x Angstroem Tr[quadrupol] -14410.150277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000712 eV added-field ion interaction -12.945948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49973E+00 rms(broyden)= 0.49973E+00 rms(prec ) = 0.52615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8023 4.4415 2.3948 1.5883 1.5883 0.7253 0.7253 0.7272 0.7272 0.3026 0.5207 0.4197 0.4197 0.3821 0.3821 0.1265 0.3075 0.2610 0.2313 0.2041 0.1856 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.70561121 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403068.85310828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55216243 PAW double counting = 61927.15551257 -60304.02582288 entropy T*S EENTRO = -0.02816861 eigenvalues EBANDS = -2294.45547090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47917129 eV energy without entropy = -409.45100268 energy(sigma->0) = -409.46978175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10558 total energy-change (2. order) :-0.3100026E+00 (-0.2338785E-02) number of electron 674.0000009 magnetization 27.1826394 augmentation part 200.0455971 magnetization 21.2930129 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.164827 electrons x Angstroem Tr[quadrupol] -14410.321841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000795 eV added-field ion interaction -16.627893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49338E+00 rms(broyden)= 0.49338E+00 rms(prec ) = 0.51445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8756 4.5462 2.2682 2.1903 1.5041 1.5041 0.7275 0.7275 0.7471 0.7471 0.6891 0.6891 0.3836 0.3836 0.4141 0.1265 0.3100 0.2605 0.2605 0.2310 0.1856 0.1962 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.02358299 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403072.07906381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28261928 PAW double counting = 61919.26022882 -60296.10385970 entropy T*S EENTRO = -0.02779989 eigenvalues EBANDS = -2287.61499477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.78917391 eV energy without entropy = -409.76137402 energy(sigma->0) = -409.77990728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11663 total energy-change (2. order) : 0.8758450E+00 (-0.1040362E-01) number of electron 674.0000009 magnetization 30.4039501 augmentation part 200.0809354 magnetization 23.2893158 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.100212 electrons x Angstroem Tr[quadrupol] -14409.737331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction -7.119503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48417E+00 rms(broyden)= 0.48417E+00 rms(prec ) = 0.50909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 4.7921 4.0312 2.1911 1.4632 1.4632 0.9344 0.9344 0.7260 0.7260 0.7036 0.7036 0.5657 0.3832 0.3832 0.3503 0.1265 0.2954 0.2636 0.2501 0.2312 0.1856 0.1962 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.53247415 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403061.56655024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.04678548 PAW double counting = 61960.07893998 -60337.17172501 entropy T*S EENTRO = -0.02626345 eigenvalues EBANDS = -2307.27710295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91332887 eV energy without entropy = -408.88706542 energy(sigma->0) = -408.90457438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13077 total energy-change (2. order) : 0.3254221E+00 (-0.1523061E-01) number of electron 674.0000009 magnetization 32.8534554 augmentation part 200.1096083 magnetization 23.9833153 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.006407 electrons x Angstroem Tr[quadrupol] -14409.221230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.359598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45803E+00 rms(broyden)= 0.45801E+00 rms(prec ) = 0.46928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 5.0529 4.7318 2.2474 1.4549 1.4549 1.0174 1.0174 0.7244 0.7244 0.7007 0.7007 0.5774 0.3830 0.3830 0.3534 0.1265 0.2917 0.2702 0.2477 0.2354 0.2263 0.1856 0.1961 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01186794 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403054.92183300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57596356 PAW double counting = 61988.85826345 -60366.06734980 entropy T*S EENTRO = -0.01246821 eigenvalues EBANDS = -2321.50246386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.58790676 eV energy without entropy = -408.57543855 energy(sigma->0) = -408.58375069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11899 total energy-change (2. order) :-0.5126818E+00 (-0.7226709E-02) number of electron 674.0000009 magnetization 32.4519787 augmentation part 200.1129767 magnetization 22.7185594 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.051076 electrons x Angstroem Tr[quadrupol] -14408.840215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 2.561941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50278E+00 rms(broyden)= 0.50277E+00 rms(prec ) = 0.53154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9204 4.8530 4.2777 2.2204 1.4617 1.4617 0.9956 0.9956 0.7248 0.7248 0.7019 0.7019 0.5912 0.3831 0.3831 0.2148 0.3557 0.1265 0.2939 0.2698 0.2511 0.2394 0.2299 0.1856 0.1961 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21413517 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403049.61140878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38480317 PAW double counting = 61989.20951918 -60366.32470616 entropy T*S EENTRO = -0.00965422 eigenvalues EBANDS = -2329.43339011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.10058858 eV energy without entropy = -409.09093436 energy(sigma->0) = -409.09737051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3554272E+00 (-0.5066338E-03) number of electron 674.0000009 magnetization 19.7209838 augmentation part 200.1094721 magnetization 10.1075006 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.044345 electrons x Angstroem Tr[quadrupol] -14408.925119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 2.092030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49603E+00 rms(broyden)= 0.49603E+00 rms(prec ) = 0.52538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 6.6269 2.1166 2.1166 2.1587 1.5381 1.5381 1.0328 1.0328 0.7244 0.7244 0.6930 0.6930 0.6179 0.3830 0.3830 0.4019 0.1265 0.3359 0.3041 0.2583 0.2583 0.2309 0.1856 0.1961 0.2125 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.74424319 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403051.41034671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.00830654 PAW double counting = 61986.88080459 -60363.98525506 entropy T*S EENTRO = -0.00954230 eigenvalues EBANDS = -2327.15433919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.45601577 eV energy without entropy = -409.44647348 energy(sigma->0) = -409.45283501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17151 total energy-change (2. order) :-0.2177823E+01 (-0.1505638E+00) number of electron 674.0000009 magnetization 19.4739831 augmentation part 199.6564491 magnetization 14.6786487 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.366317 electrons x Angstroem Tr[quadrupol] -14413.691075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003926 eV added-field ion interaction -15.095415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73007E+00 rms(broyden)= 0.72905E+00 rms(prec ) = 0.78359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9330 6.6597 2.1511 2.1511 2.1654 1.5447 1.5447 1.0259 1.0259 0.7244 0.7244 0.6923 0.6923 0.6209 0.3830 0.3830 0.4011 0.1265 0.3363 0.3042 0.2584 0.2584 0.2309 0.1856 0.1961 0.2133 0.1708 0.0211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.55292976 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403119.05860618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01598519 PAW double counting = 61868.85606301 -60245.45019446 entropy T*S EENTRO = -0.01930697 eigenvalues EBANDS = -2243.00082241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.63383888 eV energy without entropy = -411.61453191 energy(sigma->0) = -411.62740323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11542 total energy-change (2. order) :-0.3869592E+00 (-0.1831860E-02) number of electron 674.0000009 magnetization 7.6661965 augmentation part 199.6769199 magnetization 3.0368167 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.373969 electrons x Angstroem Tr[quadrupol] -14413.084080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004091 eV added-field ion interaction -28.800069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69515E+00 rms(broyden)= 0.69513E+00 rms(prec ) = 0.74398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0405 8.8890 2.6990 2.6990 2.1679 1.5688 1.5688 1.0494 1.0494 0.7241 0.7241 0.6635 0.6635 0.5305 0.5305 0.3832 0.3832 0.3607 0.1265 0.3105 0.2729 0.2729 0.2552 0.2552 0.2306 0.1856 0.1959 0.2024 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.84811050 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403117.95120721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.60880570 PAW double counting = 61866.08236571 -60242.69087299 entropy T*S EENTRO = -0.02231730 eigenvalues EBANDS = -2230.36579566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.02079809 eV energy without entropy = -411.99848079 energy(sigma->0) = -412.01335899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17166 total energy-change (2. order) :-0.1004885E+01 (-0.6980160E-01) number of electron 674.0000009 magnetization 4.3484898 augmentation part 199.6967991 magnetization 2.5182335 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.531402 electrons x Angstroem Tr[quadrupol] -14415.652742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008261 eV added-field ion interaction -47.266271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76589E+00 rms(broyden)= 0.76581E+00 rms(prec ) = 0.91049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0782 10.4558 2.6576 2.6576 2.1028 1.6607 1.6607 0.9651 0.9651 0.7239 0.7239 0.6884 0.6884 0.6503 0.5236 0.5236 0.3831 0.3831 0.4087 0.3488 0.1265 0.2964 0.2615 0.2554 0.2308 0.1856 0.1960 0.2117 0.1711 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.37773857 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403134.33951999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00357039 PAW double counting = 61717.60303705 -60093.91021182 entropy T*S EENTRO = 0.02064358 eigenvalues EBANDS = -2196.25105443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.02568348 eV energy without entropy = -413.04632707 energy(sigma->0) = -413.03256468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15276 total energy-change (2. order) :-0.3971098E+00 (-0.1188502E-01) number of electron 674.0000009 magnetization 4.8078026 augmentation part 199.7125962 magnetization 3.5422154 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.592481 electrons x Angstroem Tr[quadrupol] -14416.056964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010269 eV added-field ion interaction -52.699109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72240E+00 rms(broyden)= 0.72240E+00 rms(prec ) = 0.85093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0712 10.7408 2.5951 2.5951 2.0640 1.7737 1.7737 0.8525 0.8525 0.8841 0.8841 0.7255 0.7255 0.7884 0.5112 0.5112 0.3831 0.3831 0.4099 0.3526 0.1265 0.2948 0.2611 0.2489 0.2301 0.2153 0.2153 0.1960 0.1704 0.1855 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.94289214 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403132.49915993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59546553 PAW double counting = 61714.07556090 -60090.58768735 entropy T*S EENTRO = 0.01856110 eigenvalues EBANDS = -2192.43853882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42279326 eV energy without entropy = -413.44135436 energy(sigma->0) = -413.42898029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13684 total energy-change (2. order) :-0.6584776E-01 (-0.4866400E-02) number of electron 674.0000009 magnetization 2.8755177 augmentation part 200.0853225 magnetization 2.4746043 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.571028 electrons x Angstroem Tr[quadrupol] -14415.329222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009539 eV added-field ion interaction -50.790936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49308E+00 rms(broyden)= 0.49114E+00 rms(prec ) = 0.58561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 12.9182 2.5281 2.5281 1.9366 1.9166 1.9166 1.0441 1.0441 0.8648 0.8648 0.7256 0.7256 0.6030 0.6030 0.5909 0.5909 0.3832 0.3832 0.3707 0.3281 0.1265 0.2953 0.2633 0.2530 0.2310 0.1856 0.1960 0.2069 0.1709 0.1594 0.1594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.85179571 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403115.13290336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40207200 PAW double counting = 61755.34708329 -60132.13342843 entropy T*S EENTRO = 0.00627557 eigenvalues EBANDS = -2211.29964897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.48864101 eV energy without entropy = -413.49491658 energy(sigma->0) = -413.49073287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14728 total energy-change (2. order) :-0.8247344E+00 (-0.9679696E-02) number of electron 674.0000009 magnetization 0.7870082 augmentation part 200.0650040 magnetization 0.7389108 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.625876 electrons x Angstroem Tr[quadrupol] -14415.482283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011460 eV added-field ion interaction -55.669392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40588E+00 rms(broyden)= 0.40577E+00 rms(prec ) = 0.47269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2208 15.8920 2.4602 2.4602 2.0707 2.0707 1.6909 1.2301 1.2301 0.8845 0.8845 0.7242 0.7242 0.7080 0.7080 0.5868 0.5868 0.3831 0.3831 0.4583 0.3610 0.1265 0.3182 0.2906 0.2632 0.2521 0.2309 0.1856 0.1960 0.2050 0.1708 0.1653 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.97141878 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403113.98043795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59916926 PAW double counting = 61792.99562587 -60170.09123210 entropy T*S EENTRO = 0.00338354 eigenvalues EBANDS = -2207.28141601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31337546 eV energy without entropy = -414.31675899 energy(sigma->0) = -414.31450330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14327 total energy-change (2. order) :-0.4442387E+00 (-0.6699245E-02) number of electron 674.0000009 magnetization 0.5971799 augmentation part 200.0855652 magnetization 0.9029853 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.631146 electrons x Angstroem Tr[quadrupol] -14415.685466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011654 eV added-field ion interaction -52.371974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32554E+00 rms(broyden)= 0.32552E+00 rms(prec ) = 0.37206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 18.6383 2.3585 2.3585 2.2496 2.2496 1.6226 1.4040 1.4040 0.8334 0.8334 0.7245 0.7245 0.7713 0.7713 0.6450 0.5341 0.5341 0.3831 0.3831 0.3772 0.3438 0.1265 0.2954 0.2696 0.2653 0.2492 0.2310 0.1856 0.1960 0.2046 0.1708 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.26864327 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403100.65479136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.99770441 PAW double counting = 61841.63101058 -60219.27719787 entropy T*S EENTRO = 0.00621851 eigenvalues EBANDS = -2223.19931489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75761418 eV energy without entropy = -414.76383269 energy(sigma->0) = -414.75968701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12533 total energy-change (2. order) :-0.4919316E+00 (-0.2442065E-02) number of electron 674.0000009 magnetization 1.0018186 augmentation part 200.0952376 magnetization 1.3241537 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.612649 electrons x Angstroem Tr[quadrupol] -14415.457190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010980 eV added-field ion interaction -49.009183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28344E+00 rms(broyden)= 0.28344E+00 rms(prec ) = 0.33178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3016 19.6470 2.3694 2.3694 2.2817 2.2817 1.6132 1.4682 1.4682 0.8338 0.8338 0.7248 0.7248 0.7885 0.7885 0.6599 0.4989 0.4989 0.4791 0.3831 0.3831 0.3578 0.1265 0.3075 0.2936 0.2642 0.2476 0.2425 0.2305 0.1856 0.1959 0.2046 0.1708 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.63210700 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403087.80537345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38914068 PAW double counting = 61867.18753265 -60245.08887390 entropy T*S EENTRO = 0.00610496 eigenvalues EBANDS = -2239.04029685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24954574 eV energy without entropy = -415.25565070 energy(sigma->0) = -415.25158073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.2696454E+00 (-0.9501564E-03) number of electron 674.0000009 magnetization 1.3282829 augmentation part 200.0955347 magnetization 1.5610214 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.599041 electrons x Angstroem Tr[quadrupol] -14415.208251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010498 eV added-field ion interaction -46.133305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24419E+00 rms(broyden)= 0.24419E+00 rms(prec ) = 0.28930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3114 20.4956 2.3887 2.3887 2.2376 2.2376 1.5488 1.5488 1.5646 0.8743 0.8743 0.8698 0.8698 0.7253 0.7253 0.6050 0.6050 0.5773 0.5773 0.3831 0.3831 0.3649 0.3396 0.1265 0.2999 0.2813 0.2628 0.2510 0.2309 0.2047 0.1959 0.1856 0.1645 0.1645 0.1708 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.50846795 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403078.87088079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04569584 PAW double counting = 61877.66696646 -60255.66295454 entropy T*S EENTRO = 0.00479473 eigenvalues EBANDS = -2250.68139394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51919113 eV energy without entropy = -415.52398587 energy(sigma->0) = -415.52078938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10967 total energy-change (2. order) :-0.2212541E+00 (-0.9709347E-03) number of electron 674.0000009 magnetization 1.5950491 augmentation part 200.1077484 magnetization 1.7144914 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.577986 electrons x Angstroem Tr[quadrupol] -14414.768059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009773 eV added-field ion interaction -44.511880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21260E+00 rms(broyden)= 0.21260E+00 rms(prec ) = 0.25320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3020 20.8575 2.3677 2.3677 2.1307 2.1307 1.6349 1.6349 1.5878 0.9700 0.9700 0.9129 0.9129 0.7252 0.7252 0.6589 0.6589 0.5644 0.5644 0.3831 0.3831 0.3764 0.3672 0.3140 0.1265 0.2906 0.2624 0.2624 0.2487 0.2310 0.2044 0.1960 0.1856 0.1649 0.1649 0.1708 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.13061759 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403065.46993189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70520623 PAW double counting = 61880.81691892 -60258.92205569 entropy T*S EENTRO = 0.00334446 eigenvalues EBANDS = -2265.47465806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74044528 eV energy without entropy = -415.74378974 energy(sigma->0) = -415.74156010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11180 total energy-change (2. order) :-0.2041870E+00 (-0.1032519E-02) number of electron 674.0000009 magnetization 1.3890409 augmentation part 200.1239197 magnetization 1.3938043 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.550912 electrons x Angstroem Tr[quadrupol] -14414.230421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008879 eV added-field ion interaction -40.783096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16303E+00 rms(broyden)= 0.16303E+00 rms(prec ) = 0.19012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 21.4051 2.3025 2.3025 2.2834 2.2834 2.1699 1.4441 1.4441 1.0602 1.0602 0.9026 0.9026 0.7249 0.7249 0.7074 0.7074 0.5904 0.5264 0.5264 0.3831 0.3831 0.3788 0.3535 0.1265 0.3032 0.2881 0.2634 0.2514 0.2450 0.2309 0.2044 0.1960 0.1856 0.1708 0.1648 0.1648 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.86029631 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403046.64318349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35062786 PAW double counting = 61880.56311285 -60258.78587645 entropy T*S EENTRO = 0.00212173 eigenvalues EBANDS = -2287.76184425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94463227 eV energy without entropy = -415.94675400 energy(sigma->0) = -415.94533951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10971 total energy-change (2. order) :-0.1819266E+00 (-0.8649947E-03) number of electron 674.0000009 magnetization 1.1306772 augmentation part 200.1417432 magnetization 1.1308489 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.519596 electrons x Angstroem Tr[quadrupol] -14413.712105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007898 eV added-field ion interaction -36.914540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13767E+00 rms(broyden)= 0.13767E+00 rms(prec ) = 0.15879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 21.8092 2.2965 2.2965 2.4039 2.3943 2.3943 1.4667 1.4667 1.1084 1.1084 0.8470 0.8470 0.7246 0.7246 0.7478 0.7478 0.5856 0.5487 0.5157 0.5157 0.3831 0.3831 0.3676 0.3430 0.3066 0.1265 0.2873 0.2637 0.2515 0.2309 0.2434 0.2045 0.1960 0.1856 0.1708 0.1648 0.1648 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.72983284 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403026.44140986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03858491 PAW double counting = 61870.04799852 -60248.30427340 entropy T*S EENTRO = 0.00188590 eigenvalues EBANDS = -2311.66929096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12655888 eV energy without entropy = -416.12844478 energy(sigma->0) = -416.12718752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11026 total energy-change (2. order) :-0.9866224E-01 (-0.6898871E-03) number of electron 674.0000009 magnetization 1.2617929 augmentation part 200.1599803 magnetization 1.2730160 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.485166 electrons x Angstroem Tr[quadrupol] -14413.131278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006886 eV added-field ion interaction -33.020962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12035E+00 rms(broyden)= 0.12035E+00 rms(prec ) = 0.13888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 21.7509 2.2951 2.2951 2.4450 2.4450 2.3941 1.5516 1.5516 1.1513 1.1513 0.8501 0.8501 0.7247 0.7247 0.8227 0.8227 0.6065 0.6065 0.5936 0.5936 0.3831 0.3831 0.3883 0.3586 0.3281 0.1265 0.2970 0.2876 0.2633 0.2514 0.2309 0.2419 0.2045 0.1960 0.1856 0.1708 0.1648 0.1648 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.62442264 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -403005.23031626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82649267 PAW double counting = 61863.72345933 -60242.02105947 entropy T*S EENTRO = 0.00153563 eigenvalues EBANDS = -2336.61986883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22522113 eV energy without entropy = -416.22675676 energy(sigma->0) = -416.22573300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.9808607E-01 (-0.6351820E-03) number of electron 674.0000009 magnetization 1.4290957 augmentation part 200.1746302 magnetization 1.3636090 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.432382 electrons x Angstroem Tr[quadrupol] -14412.246434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005469 eV added-field ion interaction -28.138384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92457E-01 rms(broyden)= 0.92456E-01 rms(prec ) = 0.10719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 21.7340 2.2975 2.2975 2.5117 2.5117 2.2490 1.7806 1.7806 1.2492 1.2492 0.9484 0.9484 0.8640 0.8640 0.7249 0.7249 0.6952 0.6952 0.5597 0.5597 0.5433 0.3831 0.3831 0.3667 0.3574 0.1265 0.3118 0.2981 0.2820 0.2635 0.2512 0.2309 0.2418 0.2045 0.1960 0.1856 0.1708 0.1648 0.1648 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.50841728 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402979.04831219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61875251 PAW double counting = 61876.01862331 -60254.47080582 entropy T*S EENTRO = 0.00134436 eigenvalues EBANDS = -2367.42143980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32330719 eV energy without entropy = -416.32465155 energy(sigma->0) = -416.32375531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12314 total energy-change (2. order) :-0.1585452E+00 (-0.1199841E-02) number of electron 674.0000009 magnetization 1.0733521 augmentation part 200.1965801 magnetization 0.9128446 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.353566 electrons x Angstroem Tr[quadrupol] -14410.870950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003657 eV added-field ion interaction -20.899392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57285E-01 rms(broyden)= 0.57282E-01 rms(prec ) = 0.62634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 22.1019 4.1629 2.3167 2.3167 2.3908 2.1329 2.1329 1.2796 1.2796 1.2425 1.2425 0.8592 0.8592 0.7248 0.7248 0.8722 0.7163 0.7163 0.6462 0.5562 0.5562 0.3831 0.3831 0.3806 0.3660 0.3338 0.1265 0.3042 0.2918 0.2754 0.2632 0.2514 0.2309 0.2415 0.2045 0.1960 0.1856 0.1708 0.1648 0.1648 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.74922142 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402940.53726027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31681259 PAW double counting = 61894.00238388 -60272.66892503 entropy T*S EENTRO = 0.00084212 eigenvalues EBANDS = -2412.81504022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48185234 eV energy without entropy = -416.48269447 energy(sigma->0) = -416.48213305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12107 total energy-change (2. order) :-0.1573442E+00 (-0.1079791E-02) number of electron 674.0000009 magnetization 0.7689736 augmentation part 200.2206661 magnetization 0.6310906 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.287657 electrons x Angstroem Tr[quadrupol] -14409.643749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002421 eV added-field ion interaction -15.286981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46244E-01 rms(broyden)= 0.46241E-01 rms(prec ) = 0.49518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 22.2934 5.4230 2.3248 2.3248 2.4534 2.0558 2.0558 1.4743 1.2979 1.2979 1.0290 1.0290 0.8524 0.8524 0.7248 0.7248 0.7679 0.6985 0.6985 0.5603 0.5603 0.5592 0.3831 0.3831 0.3780 0.3555 0.1265 0.3258 0.3011 0.2900 0.2633 0.2612 0.2506 0.2309 0.2419 0.1856 0.1960 0.2045 0.1708 0.1648 0.1648 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.36286907 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402906.33680294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03095975 PAW double counting = 61902.00006413 -60280.81688038 entropy T*S EENTRO = 0.00051117 eigenvalues EBANDS = -2452.35003055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63919658 eV energy without entropy = -416.63970776 energy(sigma->0) = -416.63936697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11257 total energy-change (2. order) :-0.8335408E-01 (-0.5062235E-03) number of electron 674.0000009 magnetization 0.5189139 augmentation part 200.2269699 magnetization 0.4225754 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.256339 electrons x Angstroem Tr[quadrupol] -14408.998641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001922 eV added-field ion interaction -12.857840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49563E-01 rms(broyden)= 0.49562E-01 rms(prec ) = 0.54215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 22.3730 6.4107 2.3270 2.3270 2.4861 2.0640 2.0640 1.6030 1.3724 1.3724 1.0310 1.0310 0.9790 0.8608 0.8608 0.7248 0.7248 0.6873 0.6873 0.6111 0.5449 0.5449 0.3831 0.3831 0.4166 0.3604 0.3481 0.1265 0.3111 0.2969 0.2847 0.2633 0.2525 0.2309 0.2470 0.2423 0.1856 0.1960 0.2045 0.1708 0.1648 0.1648 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.79250887 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402890.24856246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89414011 PAW double counting = 61907.42532047 -60286.30492244 entropy T*S EENTRO = 0.00007559 eigenvalues EBANDS = -2470.75122395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72255066 eV energy without entropy = -416.72262625 energy(sigma->0) = -416.72257586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11538 total energy-change (2. order) :-0.7086526E-01 (-0.6222779E-03) number of electron 674.0000009 magnetization 0.1909129 augmentation part 200.2241470 magnetization 0.1388850 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.238331 electrons x Angstroem Tr[quadrupol] -14408.519699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001662 eV added-field ion interaction -9.821304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46856E-01 rms(broyden)= 0.46855E-01 rms(prec ) = 0.52017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 22.7500 7.2512 2.3288 2.3288 2.4543 2.1622 2.1622 1.5658 1.5658 1.3969 1.3969 0.9454 0.9454 0.8652 0.8652 0.7248 0.7248 0.7098 0.7098 0.6121 0.6121 0.5552 0.5552 0.3831 0.3831 0.3772 0.3586 0.3380 0.1265 0.3026 0.2944 0.2792 0.2636 0.2517 0.2309 0.2408 0.2408 0.1856 0.1960 0.2045 0.1708 0.1648 0.1648 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.82930469 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402879.46658328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80755141 PAW double counting = 61914.18403305 -60293.08617843 entropy T*S EENTRO = -0.00006718 eigenvalues EBANDS = -2484.53158935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79341593 eV energy without entropy = -416.79334875 energy(sigma->0) = -416.79339353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.5959034E-01 (-0.4342937E-03) number of electron 674.0000009 magnetization -0.3912386 augmentation part 200.2209348 magnetization -0.3762216 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.238994 electrons x Angstroem Tr[quadrupol] -14408.305911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001671 eV added-field ion interaction -9.135536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40740E-01 rms(broyden)= 0.40740E-01 rms(prec ) = 0.45042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 23.4370 5.4366 2.2012 2.2012 2.3029 2.3029 2.0116 2.0116 1.1702 1.1702 0.8450 0.8450 0.8077 0.8077 0.6863 0.6863 0.6775 0.5283 0.5283 0.4163 0.3670 0.3670 0.3714 0.3508 0.3245 0.1513 0.1691 0.1691 0.1637 0.1637 0.3001 0.3001 0.1870 0.1968 0.2077 0.2764 0.2345 0.2398 0.2398 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.51506387 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402875.86055132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75206401 PAW double counting = 61916.45017036 -60295.35464731 entropy T*S EENTRO = 0.00009658 eigenvalues EBANDS = -2488.82531562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85300627 eV energy without entropy = -416.85310285 energy(sigma->0) = -416.85303846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12445 total energy-change (2. order) :-0.1869796E-01 (-0.7572877E-03) number of electron 674.0000009 magnetization -0.0606684 augmentation part 200.2101018 magnetization 0.0983573 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.293362 electrons x Angstroem Tr[quadrupol] -14408.900792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002518 eV added-field ion interaction -11.213764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36777E-01 rms(broyden)= 0.36775E-01 rms(prec ) = 0.39741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 23.1638 6.1639 2.1868 2.1868 2.4682 2.2565 2.0417 2.0417 1.1985 1.1985 0.8564 0.8564 0.8859 0.8859 0.7058 0.7058 0.6718 0.5541 0.5541 0.4337 0.3583 0.3583 0.3839 0.3839 0.3404 0.3062 0.2966 0.2966 0.1550 0.1592 0.1644 0.1746 0.1746 0.1894 0.1978 0.2086 0.2660 0.2524 0.2373 0.2373 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.43598956 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402891.98678125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81870137 PAW double counting = 61901.74604994 -60280.49586183 entropy T*S EENTRO = 0.00125275 eigenvalues EBANDS = -2470.86116793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87170422 eV energy without entropy = -416.87295697 energy(sigma->0) = -416.87212181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) :-0.5438070E-01 (-0.1977451E-03) number of electron 674.0000009 magnetization 0.1935551 augmentation part 200.2011988 magnetization 0.2681960 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.288113 electrons x Angstroem Tr[quadrupol] -14408.672181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002428 eV added-field ion interaction -11.013144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25293E-01 rms(broyden)= 0.25292E-01 rms(prec ) = 0.29937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 22.9082 7.2462 2.1979 2.1979 2.4588 2.4588 2.0652 2.0652 1.2300 1.2300 0.8602 0.8602 0.8958 0.8958 0.7842 0.7842 0.6574 0.6574 0.5440 0.4763 0.4763 0.3730 0.3730 0.3777 0.3611 0.3389 0.1448 0.3005 0.3005 0.2983 0.1637 0.1637 0.1651 0.1686 0.2672 0.1865 0.1967 0.2067 0.2532 0.2399 0.2382 0.2327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.63669848 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402889.77477249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77171160 PAW double counting = 61902.91504827 -60281.64714092 entropy T*S EENTRO = 0.00081364 eigenvalues EBANDS = -2473.29855666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92608493 eV energy without entropy = -416.92689856 energy(sigma->0) = -416.92635614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.3437057E-01 (-0.1997895E-03) number of electron 674.0000009 magnetization 0.1082970 augmentation part 200.1940354 magnetization 0.1080541 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.289633 electrons x Angstroem Tr[quadrupol] -14408.636540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002454 eV added-field ion interaction -8.478776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20660E-01 rms(broyden)= 0.20659E-01 rms(prec ) = 0.23226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 22.9566 8.4047 2.1898 2.1898 2.6069 2.3417 2.0798 2.0798 1.3079 1.3079 0.9839 0.9839 0.8607 0.8607 0.8206 0.8206 0.6913 0.6913 0.5543 0.5011 0.5011 0.3607 0.3607 0.3782 0.3782 0.3426 0.1469 0.1630 0.1630 0.1653 0.1684 0.3188 0.2997 0.2997 0.2797 0.1865 0.1967 0.2069 0.2596 0.2539 0.2330 0.2384 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.17104066 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402888.52120306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74245177 PAW double counting = 61903.42429932 -60282.14140355 entropy T*S EENTRO = 0.00059413 eigenvalues EBANDS = -2477.10634793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96045550 eV energy without entropy = -416.96104963 energy(sigma->0) = -416.96065354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.3494832E-01 (-0.6196485E-04) number of electron 674.0000009 magnetization -0.0062545 augmentation part 200.1942243 magnetization -0.0062770 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.299148 electrons x Angstroem Tr[quadrupol] -14407.991806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002618 eV added-field ion interaction -20.360372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16484E-01 rms(broyden)= 0.16484E-01 rms(prec ) = 0.18791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 23.1451 9.5197 2.1658 2.1658 2.6985 2.0867 2.0867 2.0847 1.4537 1.4537 1.0231 1.0231 0.8638 0.8638 0.8286 0.8286 0.7159 0.7159 0.5808 0.5808 0.4346 0.4346 0.4016 0.3808 0.3808 0.3669 0.3529 0.1479 0.1629 0.1629 0.1666 0.1666 0.3141 0.2985 0.2985 0.1863 0.1966 0.2100 0.2746 0.2307 0.2355 0.2411 0.2489 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.28928048 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402887.72487366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70255748 PAW double counting = 61901.59598185 -60280.30500200 entropy T*S EENTRO = 0.00042171 eigenvalues EBANDS = -2466.02388284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99540382 eV energy without entropy = -416.99582553 energy(sigma->0) = -416.99554439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.3706632E-01 (-0.4749229E-04) number of electron 674.0000009 magnetization -0.0026622 augmentation part 200.1949753 magnetization 0.0123642 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.308644 electrons x Angstroem Tr[quadrupol] -14407.716938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002787 eV added-field ion interaction -25.611060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17014E-01 rms(broyden)= 0.17013E-01 rms(prec ) = 0.21252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 20.9653 6.7693 2.3078 2.3078 2.1949 2.1265 1.5518 1.5518 1.5113 0.9037 0.9037 1.0014 0.7733 0.7733 0.7014 0.5135 0.5135 0.5003 0.4390 0.4390 0.4168 0.4168 0.3583 0.3583 0.3276 0.1582 0.1582 0.1651 0.1642 0.1938 0.2006 0.2073 0.2968 0.2902 0.2845 0.2510 0.2510 0.2393 0.2489 0.2339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.03842436 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402887.30356638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66235760 PAW double counting = 61900.34736546 -60279.04867556 entropy T*S EENTRO = 0.00048572 eigenvalues EBANDS = -2461.19897450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03247013 eV energy without entropy = -417.03295585 energy(sigma->0) = -417.03263204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) :-0.8258019E-02 (-0.1488404E-04) number of electron 674.0000009 magnetization 0.0504217 augmentation part 200.1939829 magnetization 0.0666631 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.314879 electrons x Angstroem Tr[quadrupol] -14407.670443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002901 eV added-field ion interaction -28.007322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12691E-01 rms(broyden)= 0.12691E-01 rms(prec ) = 0.15369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 20.6177 7.9312 2.3364 2.3364 2.2984 2.0433 1.7058 1.6191 1.6191 1.1551 0.8986 0.8986 0.7704 0.7704 0.7049 0.7049 0.5274 0.5274 0.4983 0.4395 0.4395 0.4274 0.3689 0.3547 0.3547 0.1577 0.1577 0.1614 0.1643 0.1933 0.2016 0.2016 0.3074 0.2979 0.2903 0.2235 0.2775 0.2528 0.2528 0.2430 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.64204810 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402889.05614611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66115037 PAW double counting = 61900.45724126 -60279.15005056 entropy T*S EENTRO = 0.00059655 eigenvalues EBANDS = -2457.06568093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04072815 eV energy without entropy = -417.04132470 energy(sigma->0) = -417.04092700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11364 total energy-change (2. order) :-0.3068161E-01 (-0.3238176E-04) number of electron 674.0000009 magnetization 0.0303065 augmentation part 200.1918583 magnetization 0.0300352 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.322908 electrons x Angstroem Tr[quadrupol] -14407.697562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003050 eV added-field ion interaction -28.721488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94084E-02 rms(broyden)= 0.94081E-02 rms(prec ) = 0.10908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 20.5336 8.7047 2.3278 2.3278 2.4284 2.1229 1.7330 1.7330 1.5142 1.0573 0.8841 0.8841 0.8051 0.8051 0.7594 0.7594 0.5085 0.5085 0.5335 0.5335 0.5301 0.3807 0.3807 0.3831 0.3600 0.1526 0.1544 0.1544 0.3281 0.1642 0.1907 0.1992 0.1992 0.2153 0.3072 0.2942 0.2889 0.2777 0.2497 0.2497 0.2416 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.92773204 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402890.72321037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63344702 PAW double counting = 61900.58373245 -60279.27139862 entropy T*S EENTRO = 0.00060782 eigenvalues EBANDS = -2454.69243328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07140977 eV energy without entropy = -417.07201758 energy(sigma->0) = -417.07161237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9861 total energy-change (2. order) :-0.1288690E-01 (-0.1205373E-04) number of electron 674.0000009 magnetization 0.0161771 augmentation part 200.1906498 magnetization 0.0173951 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.332476 electrons x Angstroem Tr[quadrupol] -14407.804583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003234 eV added-field ion interaction -28.580605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83872E-02 rms(broyden)= 0.83870E-02 rms(prec ) = 0.10126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 20.5206 9.2593 2.3224 2.3224 2.4585 2.0612 1.7667 1.7667 1.4898 1.1710 1.1710 0.8872 0.8872 0.7283 0.7283 0.7493 0.7493 0.5433 0.5433 0.5289 0.5289 0.3857 0.3857 0.3795 0.3736 0.3625 0.1536 0.1536 0.1594 0.1642 0.1918 0.1997 0.1997 0.3096 0.3096 0.2165 0.2939 0.2831 0.2781 0.2515 0.2443 0.2443 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.06843217 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402892.87908033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62262656 PAW double counting = 61900.10629614 -60278.79071751 entropy T*S EENTRO = 0.00059817 eigenvalues EBANDS = -2452.68256505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08429667 eV energy without entropy = -417.08489484 energy(sigma->0) = -417.08449606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9669 total energy-change (2. order) :-0.5609719E-02 (-0.1113673E-04) number of electron 674.0000009 magnetization 0.0255018 augmentation part 200.1898447 magnetization 0.0271297 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.343421 electrons x Angstroem Tr[quadrupol] -14407.988864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003450 eV added-field ion interaction -27.472207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86248E-02 rms(broyden)= 0.86245E-02 rms(prec ) = 0.10931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 20.4969 9.5998 2.3003 2.3003 2.4746 2.1462 2.1462 1.6713 1.6713 1.4396 0.9123 0.9123 0.8990 0.8990 0.7725 0.7725 0.7268 0.5429 0.5429 0.5536 0.4457 0.4457 0.4128 0.4128 0.3784 0.3575 0.3424 0.1530 0.1530 0.1588 0.1642 0.1919 0.1990 0.2003 0.2176 0.3083 0.3001 0.2933 0.2766 0.2781 0.2514 0.2442 0.2442 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.17661398 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402895.51179573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61751962 PAW double counting = 61898.99747813 -60277.68002342 entropy T*S EENTRO = 0.00058491 eigenvalues EBANDS = -2451.16039705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08990639 eV energy without entropy = -417.09049130 energy(sigma->0) = -417.09010136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9065 total energy-change (2. order) :-0.1961114E-02 (-0.7466437E-05) number of electron 674.0000009 magnetization 0.0492565 augmentation part 200.1894146 magnetization 0.0469176 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.352071 electrons x Angstroem Tr[quadrupol] -14408.170800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003626 eV added-field ion interaction -26.063253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73038E-02 rms(broyden)= 0.73036E-02 rms(prec ) = 0.93290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 12.4841 6.5801 2.6747 2.3563 1.8133 1.8133 1.8966 1.8966 1.2753 1.2753 0.9344 0.9344 0.7501 0.7501 0.6472 0.6472 0.6982 0.5476 0.5476 0.5154 0.1020 0.3860 0.3860 0.3663 0.1611 0.1611 0.1648 0.1772 0.3356 0.1974 0.3094 0.3094 0.2954 0.2767 0.2624 0.2556 0.2209 0.2286 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.58539154 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402897.77338645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61577535 PAW double counting = 61898.09727393 -60276.78036556 entropy T*S EENTRO = 0.00058210 eigenvalues EBANDS = -2450.30725158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09186750 eV energy without entropy = -417.09244961 energy(sigma->0) = -417.09206154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9174 total energy-change (2. order) :-0.8854305E-03 (-0.9074517E-05) number of electron 674.0000009 magnetization 0.0512244 augmentation part 200.1882470 magnetization 0.0427640 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.362510 electrons x Angstroem Tr[quadrupol] -14408.324391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003844 eV added-field ion interaction -25.754450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60851E-02 rms(broyden)= 0.60848E-02 rms(prec ) = 0.76768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 12.4672 6.6396 3.2332 2.3747 1.9236 1.9236 2.0179 1.6297 1.6297 1.2038 0.9322 0.9322 0.7840 0.7840 0.7463 0.6428 0.6428 0.5425 0.5425 0.5008 0.5008 0.0971 0.3814 0.3814 0.3577 0.1615 0.1615 0.1647 0.1778 0.3351 0.1974 0.3087 0.3087 0.2877 0.2766 0.2202 0.2288 0.2565 0.2519 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.89397677 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402900.67623230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61647648 PAW double counting = 61897.45986730 -60276.14356900 entropy T*S EENTRO = 0.00057753 eigenvalues EBANDS = -2447.71396289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09275293 eV energy without entropy = -417.09333046 energy(sigma->0) = -417.09294544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7817 total energy-change (2. order) :-0.5354159E-04 (-0.3490640E-05) number of electron 674.0000009 magnetization 0.0301366 augmentation part 200.1874472 magnetization 0.0214442 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.369808 electrons x Angstroem Tr[quadrupol] -14408.406022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004001 eV added-field ion interaction -26.272949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53185E-02 rms(broyden)= 0.53183E-02 rms(prec ) = 0.65943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 12.9604 6.3384 4.2479 2.4285 1.9282 1.9282 2.2051 1.6468 1.6468 0.9252 0.9252 1.0912 1.0122 0.7797 0.7797 0.6440 0.6440 0.6403 0.5481 0.5481 0.5243 0.0996 0.3854 0.3854 0.3721 0.1594 0.1594 0.1647 0.1771 0.3357 0.1976 0.3152 0.3063 0.2958 0.2879 0.2764 0.2172 0.2523 0.2523 0.2316 0.2390 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.37532085 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402902.86282774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61866815 PAW double counting = 61897.21720146 -60275.90267296 entropy T*S EENTRO = 0.00057429 eigenvalues EBANDS = -2445.00918369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09280648 eV energy without entropy = -417.09338077 energy(sigma->0) = -417.09299791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7631 total energy-change (2. order) :-0.2780628E-03 (-0.3248177E-05) number of electron 674.0000009 magnetization 0.0069005 augmentation part 200.1870740 magnetization 0.0028410 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.376307 electrons x Angstroem Tr[quadrupol] -14408.484224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004143 eV added-field ion interaction -26.734637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36479E-02 rms(broyden)= 0.36476E-02 rms(prec ) = 0.42225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 13.1964 6.6743 4.5476 2.5128 2.0016 2.0016 2.2325 1.6129 1.6129 1.3681 1.1141 0.9267 0.9267 0.8062 0.8062 0.6485 0.6485 0.6405 0.5558 0.5558 0.5838 0.4996 0.0861 0.1353 0.3948 0.3769 0.3716 0.1631 0.1651 0.1736 0.3398 0.1987 0.3120 0.3120 0.2942 0.2098 0.2785 0.2680 0.2544 0.2331 0.2392 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.91349160 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402904.81713898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61917490 PAW double counting = 61896.75796119 -60275.44485624 entropy T*S EENTRO = 0.00058971 eigenvalues EBANDS = -2442.59241989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09308454 eV energy without entropy = -417.09367425 energy(sigma->0) = -417.09328111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7315 total energy-change (2. order) :-0.7064992E-03 (-0.2439101E-05) number of electron 674.0000009 magnetization -0.0049856 augmentation part 200.1869551 magnetization -0.0045460 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.380312 electrons x Angstroem Tr[quadrupol] -14408.524767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004231 eV added-field ion interaction -27.019175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26969E-02 rms(broyden)= 0.26966E-02 rms(prec ) = 0.30314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2291 13.2006 8.1523 4.4894 2.1244 2.1244 2.5172 2.1996 1.8399 1.4822 1.4822 0.9360 0.9360 1.0777 0.8283 0.8283 0.6571 0.6571 0.6584 0.6584 0.5585 0.5585 0.5072 0.0920 0.1156 0.3966 0.3764 0.3717 0.1643 0.1653 0.1734 0.3408 0.3395 0.3103 0.3103 0.1981 0.2073 0.2929 0.2731 0.2660 0.2315 0.2544 0.2405 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.62886438 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402905.85042413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61779284 PAW double counting = 61896.44718192 -60275.13492880 entropy T*S EENTRO = 0.00059730 eigenvalues EBANDS = -2441.27298771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09379104 eV energy without entropy = -417.09438834 energy(sigma->0) = -417.09399014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7048 total energy-change (2. order) :-0.3846913E-03 (-0.1401830E-05) number of electron 674.0000009 magnetization -0.0167146 augmentation part 200.1867410 magnetization -0.0141067 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.383035 electrons x Angstroem Tr[quadrupol] -14408.547546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004292 eV added-field ion interaction -27.212649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24035E-02 rms(broyden)= 0.24032E-02 rms(prec ) = 0.27148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1730 10.9953 5.9305 4.7397 2.0367 2.0367 2.0225 2.0225 1.7323 1.7323 1.0635 1.0635 0.8209 0.8209 0.8166 0.8166 0.5828 0.5828 0.6695 0.6695 0.4957 0.4957 0.0658 0.4087 0.1442 0.3675 0.1642 0.1716 0.1843 0.3455 0.3152 0.3152 0.2113 0.2953 0.2903 0.2716 0.2662 0.2315 0.2430 0.2430 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.43533010 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402906.49756152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61695858 PAW double counting = 61896.38084078 -60275.06898900 entropy T*S EENTRO = 0.00059798 eigenvalues EBANDS = -2440.43146583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09417573 eV energy without entropy = -417.09477371 energy(sigma->0) = -417.09437506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6579 total energy-change (2. order) :-0.1017657E-03 (-0.8680329E-06) number of electron 674.0000009 magnetization -0.0150508 augmentation part 200.1868043 magnetization -0.0103623 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.384925 electrons x Angstroem Tr[quadrupol] -14408.561932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004335 eV added-field ion interaction -27.346879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21840E-02 rms(broyden)= 0.21837E-02 rms(prec ) = 0.24361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 11.0502 5.9237 5.2963 1.8118 1.8118 2.0763 2.0763 1.7421 1.7421 0.8619 0.8619 1.0486 1.0486 0.9244 0.9244 0.5911 0.5911 0.6702 0.6702 0.5193 0.5193 0.0658 0.1095 0.4308 0.3915 0.3676 0.1646 0.1723 0.1843 0.3404 0.2087 0.3164 0.3132 0.2924 0.2826 0.2687 0.2647 0.2316 0.2394 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.30105688 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402906.88038499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61582526 PAW double counting = 61896.16027200 -60274.84812187 entropy T*S EENTRO = 0.00059900 eigenvalues EBANDS = -2439.91363693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09427749 eV energy without entropy = -417.09487649 energy(sigma->0) = -417.09447716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5286 total energy-change (2. order) :-0.1268025E-05 (-0.4469961E-06) number of electron 674.0000009 magnetization -0.0150508 augmentation part 200.1868043 magnetization -0.0103623 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.386802 electrons x Angstroem Tr[quadrupol] -14408.521289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004377 eV added-field ion interaction -28.634290 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.01360387 Ewald energy TEWEN = 352925.51947986 -Hartree energ DENC = -402907.37438686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61576522 PAW double counting = 61896.11798369 -60274.80567745 entropy T*S EENTRO = 0.00059859 eigenvalues EBANDS = -2438.13227899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09427876 eV energy without entropy = -417.09487735 energy(sigma->0) = -417.09447829 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.6831 2 -73.6710 3 -73.6848 4 -73.6744 5 -73.6853 6 -73.6778 7 -73.6836 8 -73.6781 9 -73.6800 10 -73.6754 11 -73.6797 12 -73.6736 13 -73.6762 14 -73.6630 15 -73.6828 16 -73.6785 17 -74.1958 18 -74.2054 19 -74.1991 20 -74.1927 21 -74.1859 22 -74.1971 23 -74.1957 24 -74.2089 25 -74.2019 26 -74.1970 27 -74.1901 28 -74.1934 29 -74.2001 30 -74.2008 31 -74.1891 32 -74.2146 33 -74.2488 34 -74.1873 35 -74.2241 36 -74.2018 37 -74.1790 38 -74.1872 39 -74.1906 40 -74.1885 41 -74.2021 42 -74.1966 43 -74.2012 44 -74.1952 45 -74.1848 46 -74.1976 47 -74.2122 48 -74.1852 49 -73.8835 50 -73.6388 51 -73.7133 52 -73.6529 53 -73.7060 54 -73.6810 55 -73.6981 56 -73.6974 57 -73.6702 58 -73.6874 59 -73.6879 60 -73.6774 61 -73.7164 62 -73.6865 63 -73.6915 64 -73.6942 65 -40.7831 66 -40.2944 67 -39.7842 68 -39.8477 69 -77.4421 70 -76.1921 71 -77.1423 72 -77.2813 73 -95.2963 E-fermi : -0.0285 XC(G=0): -5.1280 alpha+bet : -5.4263 Fermi energy: -0.0285492447 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0439 1.00000 2 -21.8850 1.00000 3 -21.6400 1.00000 4 -20.7170 1.00000 5 -10.9293 1.00000 6 -9.6366 1.00000 7 -9.4950 1.00000 8 -8.6295 1.00000 9 -8.2727 1.00000 10 -7.8118 1.00000 11 -7.8002 1.00000 12 -7.7949 1.00000 13 -7.7906 1.00000 14 -7.7882 1.00000 15 -7.7841 1.00000 16 -7.6039 1.00000 17 -7.2577 1.00000 18 -7.1918 1.00000 19 -7.1582 1.00000 20 -7.1077 1.00000 21 -6.8802 1.00000 22 -6.8657 1.00000 23 -6.8614 1.00000 24 -6.7721 1.00000 25 -6.7225 1.00000 26 -6.7209 1.00000 27 -6.7181 1.00000 28 -6.7116 1.00000 29 -6.7024 1.00000 30 -6.6999 1.00000 31 -6.6962 1.00000 32 -6.6928 1.00000 33 -6.5858 1.00000 34 -6.2586 1.00000 35 -6.2565 1.00000 36 -6.2529 1.00000 37 -5.9755 1.00000 38 -5.9630 1.00000 39 -5.9605 1.00000 40 -5.9584 1.00000 41 -5.9548 1.00000 42 -5.9524 1.00000 43 -5.9510 1.00000 44 -5.9477 1.00000 45 -5.9445 1.00000 46 -5.9435 1.00000 47 -5.9425 1.00000 48 -5.9393 1.00000 49 -5.9390 1.00000 50 -5.9372 1.00000 51 -5.9339 1.00000 52 -5.8602 1.00000 53 -5.8505 1.00000 54 -5.8465 1.00000 55 -5.7960 1.00000 56 -5.7911 1.00000 57 -5.7873 1.00000 58 -5.7860 1.00000 59 -5.7838 1.00000 60 -5.7817 1.00000 61 -5.6210 1.00000 62 -5.6009 1.00000 63 -5.5960 1.00000 64 -5.5945 1.00000 65 -5.5907 1.00000 66 -5.5863 1.00000 67 -5.4758 1.00000 68 -5.4700 1.00000 69 -5.4690 1.00000 70 -5.4655 1.00000 71 -5.4631 1.00000 72 -5.4592 1.00000 73 -5.1623 1.00000 74 -5.1328 1.00000 75 -5.1197 1.00000 76 -5.1184 1.00000 77 -5.1176 1.00000 78 -5.1144 1.00000 79 -5.0746 1.00000 80 -5.0477 1.00000 81 -5.0243 1.00000 82 -5.0225 1.00000 83 -4.9785 1.00000 84 -4.9590 1.00000 85 -4.9557 1.00000 86 -4.9505 1.00000 87 -4.9470 1.00000 88 -4.9235 1.00000 89 -4.9183 1.00000 90 -4.9144 1.00000 91 -4.9132 1.00000 92 -4.9101 1.00000 93 -4.9068 1.00000 94 -4.8661 1.00000 95 -4.7692 1.00000 96 -4.5835 1.00000 97 -4.5177 1.00000 98 -4.5093 1.00000 99 -4.5008 1.00000 100 -4.4995 1.00000 101 -4.4928 1.00000 102 -4.4780 1.00000 103 -4.4588 1.00000 104 -4.4559 1.00000 105 -4.4519 1.00000 106 -4.4479 1.00000 107 -4.4458 1.00000 108 -4.4436 1.00000 109 -4.4412 1.00000 110 -4.4387 1.00000 111 -4.4359 1.00000 112 -4.4349 1.00000 113 -4.4261 1.00000 114 -4.3761 1.00000 115 -4.3148 1.00000 116 -4.3114 1.00000 117 -4.3102 1.00000 118 -4.3053 1.00000 119 -4.2994 1.00000 120 -4.2870 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-.321E+01 0.293E-02 0.528E-02 0.192E-01 ----------------------------------------------------------------------------------------------- -.492E+02 0.720E+01 -.839E+01 0.455E-12 0.341E-12 0.230E-10 0.492E+02 -.717E+01 0.970E+01 0.671E-02 -.336E-01 -.132E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01061 6.37005 0.02029 0.003644 0.001531 -0.010403 9.62596 8.76973 0.01321 0.002919 -0.001682 -0.004541 8.24216 6.37092 0.02222 -0.000786 -0.002512 -0.024989 6.85415 8.77058 0.01892 -0.000970 0.003639 -0.015196 12.39822 3.96770 0.02268 -0.001541 0.001081 -0.009533 11.01389 1.56736 0.02682 0.001009 -0.002127 -0.012091 9.62734 3.96895 0.02118 0.001602 -0.004736 -0.015179 2.69917 1.57059 0.02278 0.001592 -0.002921 0.005288 15.16907 8.77026 0.02248 -0.005004 -0.002037 -0.018992 13.78087 6.36965 0.01866 -0.000142 0.000104 -0.015778 12.39695 8.76873 0.01892 -0.000116 -0.002269 -0.008289 5.46856 6.37064 0.01919 -0.007756 -0.002644 -0.032094 8.24075 1.56594 0.02378 -0.003524 -0.007009 -0.010751 6.85547 3.96745 0.01913 -0.001901 -0.003660 -0.018404 5.46693 1.56714 0.02545 0.006560 0.000764 0.005325 4.08171 3.96688 0.02330 0.001960 -0.000522 -0.005308 12.39666 7.16574 2.31497 0.007768 0.001547 -0.005760 11.01258 4.76586 2.31575 0.021636 -0.005056 -0.027280 9.62847 7.16761 2.31704 0.005157 0.004426 -0.029690 13.78556 4.76462 2.31687 0.002042 0.004406 -0.020741 11.01291 9.56633 2.31627 0.005791 -0.001990 -0.002453 4.09167 2.37026 2.33256 0.007569 0.004772 -0.001033 8.24474 9.56962 2.31067 0.005024 0.021619 -0.020710 12.40810 2.36815 2.32389 0.013564 0.003513 -0.006593 8.24281 4.76363 2.31268 -0.002472 0.000983 -0.040800 6.85622 7.16667 2.30938 -0.007764 0.003701 -0.043590 5.47098 4.76417 2.31027 0.001317 0.000271 -0.023892 15.16822 7.16453 2.30977 -0.001292 0.001628 -0.024091 9.62783 2.36556 2.31704 0.003412 -0.006868 -0.019798 13.78213 9.56832 2.31958 0.000431 -0.006278 -0.007396 6.85407 2.36684 2.31955 0.000145 0.004499 -0.003687 16.55705 9.56851 2.31859 0.003000 0.003510 -0.012816 5.47682 3.16663 4.58829 0.003903 0.011535 0.033477 4.08174 5.56344 4.55670 -0.002815 0.005462 0.012525 2.70563 3.16327 4.59158 0.019017 0.010077 0.020204 12.39306 5.55876 4.56914 0.022542 0.000117 0.012036 6.85411 0.76315 4.58142 0.000829 -0.002111 0.008456 11.01342 7.96340 4.57433 -0.000242 0.006195 0.016846 4.08353 0.76064 4.57744 0.013106 0.027279 0.022808 13.78563 7.97037 4.56672 0.003910 0.003601 0.009439 9.63120 5.55778 4.57111 0.017109 0.024153 -0.040758 8.24988 3.15344 4.56626 0.004366 0.011966 -0.041965 6.86432 5.56829 4.54913 0.005562 0.019392 -0.036698 11.02094 3.15414 4.56963 0.026322 -0.014564 -0.013696 8.24000 7.97599 4.56034 0.001826 0.030371 -0.025881 1.31572 0.76581 4.57807 0.004424 0.019833 0.012074 5.46915 7.97727 4.55947 0.007512 0.008074 -0.017232 9.62996 0.76448 4.57926 0.000554 0.002836 0.006063 6.85114 3.95679 6.81443 0.012485 0.012170 0.027869 5.46194 1.54056 6.88444 0.011443 0.033856 -0.002896 4.05756 3.97289 6.87783 0.019491 0.035910 0.037094 8.24522 1.54786 6.88419 -0.001742 0.023014 -0.045373 5.47705 6.39418 6.80489 -0.000721 0.015167 -0.025951 15.16824 8.76509 6.88203 0.001210 0.013873 -0.020477 13.76538 6.37573 6.84344 0.034066 0.003030 0.002399 12.39555 8.76011 6.87993 0.017863 0.016981 -0.002197 2.69540 1.55241 6.88520 0.003755 0.022950 0.007951 12.39195 3.95858 6.88213 0.017460 0.010992 -0.020216 11.01539 1.55469 6.88302 0.002302 0.013546 -0.004880 9.65679 3.95341 6.85343 0.019926 0.032334 -0.093634 9.63064 8.76438 6.88012 0.002960 0.021795 -0.016505 8.27242 6.39670 6.83593 -0.003214 -0.002656 -0.029681 6.86035 8.76952 6.87887 0.006820 0.014547 -0.032077 11.01532 6.36001 6.88218 0.008723 0.025859 -0.027308 8.12917 3.76548 9.24603 -0.127586 0.102844 -0.273920 8.00951 5.30158 8.98251 -0.682715 -0.696306 -0.098344 5.54118 4.70779 9.41102 0.178218 -0.023244 -0.025866 4.62537 5.95174 9.36245 -0.131005 -0.267362 -0.081697 7.44418 4.46142 9.09699 0.493304 0.317406 -0.077405 4.60428 4.96890 9.31779 -0.241428 0.116240 0.257928 8.79485 3.94794 11.25583 -0.087107 0.465033 0.382071 6.59453 5.16923 11.68023 -0.083668 1.163281 0.076309 7.40864 3.99545 11.70002 0.338364 -1.645159 0.590370 ----------------------------------------------------------------------------------- total drift: 0.000079 0.001632 -0.006355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8147215367 eV energy without entropy= -454.8153201245 energy(sigma->0) = -454.81492107 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.215 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.214 7.203 7.791 14 0.375 0.213 7.203 7.792 15 0.375 0.214 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.365 0.273 7.197 7.836 24 0.366 0.273 7.196 7.835 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.365 0.274 7.199 7.838 28 0.365 0.274 7.198 7.837 29 0.366 0.274 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.274 7.195 7.835 33 0.367 0.277 7.188 7.833 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.192 7.833 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.200 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.199 7.837 40 0.365 0.273 7.199 7.837 41 0.366 0.274 7.198 7.839 42 0.367 0.275 7.199 7.840 43 0.367 0.276 7.200 7.843 44 0.366 0.274 7.199 7.840 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.197 7.839 48 0.365 0.273 7.199 7.838 49 0.361 0.229 7.202 7.791 50 0.374 0.212 7.210 7.795 51 0.359 0.212 7.206 7.777 52 0.375 0.213 7.209 7.797 53 0.375 0.218 7.219 7.812 54 0.375 0.215 7.203 7.794 55 0.377 0.216 7.208 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.202 7.793 60 0.377 0.217 7.216 7.810 61 0.377 0.218 7.199 7.794 62 0.382 0.221 7.219 7.821 63 0.376 0.216 7.202 7.794 64 0.376 0.217 7.202 7.795 65 1.152 0.630 0.352 2.134 66 1.110 0.590 0.321 2.022 67 1.176 0.665 0.355 2.196 68 1.167 0.620 0.345 2.132 69 0.148 0.638 0.000 0.786 70 0.148 0.638 0.000 0.786 71 0.155 0.623 0.000 0.778 72 0.155 0.625 0.000 0.780 73 0.521 0.696 0.117 1.335 -------------------------------------------------- tot 29.43 21.37 462.36 513.15 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 0.000 -0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 -0.000 -0.000 -0.000 70 0.000 0.000 0.000 0.000 71 0.000 -0.000 -0.000 -0.000 72 0.000 0.000 -0.000 0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5869.646 User time (sec): 4739.912 System time (sec): 1129.734 Elapsed time (sec): 5875.305 Maximum memory used (kb): 213012. Average memory used (kb): N/A Minor page faults: 231868 Major page faults: 7 Voluntary context switches: 3461