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 15:19:32 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 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.000- 3 2.77 15 2.77 1 2.77 11 2.77 8 2.77 4 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 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 2.79 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 2.79 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 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 4 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 2.78 28 2.79 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 10 2.77 14 2.78 16 2.78 26 2.79 28 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 2.78 3 2.78 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 2.78 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- 41 2.76 36 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 0.746 0.080- 45 2.76 38 2.77 17 2.77 41 2.77 21 2.77 18 2.77 23 2.77 26 2.77 25 2.78 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 18 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.996 0.080- 23 2.77 30 2.77 38 2.77 19 2.77 39 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 2.75 21 2.77 24 2.77 39 2.77 19 2.77 32 2.78 46 2.78 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 18 2.77 42 2.77 31 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.80 3 2.80 26 0.245 0.746 0.079- 43 2.75 45 2.76 47 2.77 19 2.77 32 2.77 27 2.77 28 2.77 25 2.78 23 2.78 3 2.79 12 2.79 4 2.79 27 0.245 0.496 0.079- 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 0.079- 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 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 48 2.77 29 2.77 17 2.77 28 2.77 32 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.246 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 29 2.77 46 2.77 26 2.77 30 2.78 23 2.78 24 2.78 28 2.78 6 2.79 9 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.73 22 2.76 37 2.77 31 2.77 35 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 2.79 55 2.81 51 2.81 35 0.079 0.329 0.158- 22 2.77 34 2.77 39 2.77 44 2.77 46 2.77 33 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 2.79 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 42 2.77 30 2.77 39 2.77 33 2.77 38 2.77 21 2.77 31 2.77 48 2.78 52 2.80 50 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 35 2.77 37 2.77 21 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 37 2.77 28 2.77 48 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.79 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.76 36 2.76 62 2.77 25 2.77 43 2.77 19 2.77 42 2.77 38 2.77 44 2.78 60 2.79 45 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 33 2.77 41 2.77 43 2.79 60 2.80 52 2.82 43 0.329 0.580 0.156- 25 2.75 26 2.75 27 2.76 41 2.77 33 2.77 45 2.77 53 2.77 49 2.78 34 2.78 47 2.78 42 2.79 62 2.81 44 0.830 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.76 36 2.77 35 2.77 18 2.77 42 2.77 60 2.77 41 2.78 58 2.81 59 2.81 45 0.328 0.831 0.157- 23 2.75 39 2.76 19 2.76 46 2.76 26 2.76 62 2.76 47 2.77 38 2.77 43 2.77 41 2.79 63 2.82 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 35 2.77 32 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.80 47 0.078 0.831 0.157- 53 2.75 32 2.75 48 2.76 46 2.76 26 2.77 28 2.77 40 2.77 45 2.77 43 2.78 34 2.79 54 2.82 63 2.82 48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.76 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 2.81 49 0.412 0.412 0.234- 33 2.73 65 2.77 42 2.77 43 2.78 52 2.79 50 2.79 51 2.79 53 2.80 60 2.81 62 2.83 50 0.412 0.160 0.237- 61 2.74 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 57 2.78 35 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 2.79 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 49 2.80 55 2.80 62 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 2.81 40 2.81 47 2.82 55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 36 2.78 40 2.78 58 2.78 53 2.80 34 2.81 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 2.76 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 2.73 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 2.73 59 2.76 64 2.76 44 2.77 41 2.79 52 2.79 42 2.80 49 2.81 62 2.81 61 0.412 0.913 0.237- 62 2.73 50 2.74 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.81 45 2.82 62 0.413 0.667 0.235- 66 2.41 61 2.73 64 2.74 63 2.76 45 2.76 41 2.77 53 2.80 43 2.81 60 2.81 49 2.83 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 2.82 47 2.82 64 0.662 0.662 0.237- 62 2.74 55 2.75 60 2.76 56 2.77 58 2.77 61 2.78 36 2.81 38 2.81 41 2.81 65 0.538 0.394 0.318- 69 0.98 66 1.56 49 2.77 66 0.447 0.553 0.309- 69 1.02 65 1.56 62 2.41 67 0.255 0.491 0.324- 70 0.98 68 1.55 68 0.107 0.621 0.322- 70 0.99 67 1.55 53 2.73 69 0.441 0.465 0.313- 65 0.98 66 1.02 70 0.156 0.519 0.321- 67 0.98 68 0.99 71 0.589 0.409 0.387- 72 0.327 0.537 0.403- 73 0.461 0.415 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) 0.661318240 0.663392090 0.000695930 0.411463670 0.913336830 0.000439350 0.411580160 0.663493730 0.000753770 0.161399240 0.913424260 0.000654090 0.911562150 0.413200230 0.000780260 0.911740550 0.163178020 0.000949140 0.661604840 0.413315330 0.000737580 0.161627600 0.163528010 0.000800600 0.911391230 0.913374170 0.000770830 0.911184660 0.663353620 0.000622500 0.661450290 0.913208500 0.000646410 0.161392230 0.663467560 0.000627170 0.661670240 0.163017300 0.000831510 0.411675760 0.413138870 0.000635830 0.411405410 0.163163700 0.000894750 0.161511180 0.413079190 0.000810760 0.744902760 0.746261500 0.079691010 0.745058640 0.496302230 0.079721270 0.495157440 0.746464440 0.079740690 0.995195760 0.496180870 0.079732590 0.495121550 0.996261610 0.079745310 0.245635140 0.246808470 0.080338370 0.245267590 0.996641270 0.079543590 0.995816700 0.246553200 0.079992160 0.495408470 0.496024730 0.079573680 0.245108920 0.746375680 0.079437370 0.245343710 0.496108420 0.079484800 0.994926730 0.746153050 0.079479740 0.745169060 0.246279770 0.079757090 0.744747370 0.996480310 0.079862870 0.494941220 0.246428000 0.079861620 0.995012850 0.996548220 0.079821040 0.329066510 0.329791940 0.157966270 0.078339940 0.579376890 0.156776050 0.079210600 0.329383940 0.158023970 0.828288510 0.578893800 0.157284940 0.578352660 0.079414000 0.157733810 0.578601400 0.829353290 0.157479780 0.328624420 0.079241790 0.157603450 0.828272600 0.830104180 0.157204160 0.579327570 0.578806120 0.157277440 0.579914890 0.328353280 0.157153640 0.329053120 0.579984090 0.156467250 0.829901200 0.328344000 0.157281210 0.327666150 0.830934030 0.156891490 0.078759800 0.079767380 0.157633900 0.077745460 0.830923730 0.156904210 0.828756730 0.079562620 0.157646980 0.411578410 0.412255870 0.234475290 0.412266060 0.160446270 0.237057590 0.158822160 0.413791790 0.236722270 0.662973190 0.161183680 0.236917480 0.160818860 0.666032180 0.234118270 0.911604500 0.912879350 0.236938930 0.909479650 0.664060480 0.235568730 0.661765320 0.912351960 0.236884260 0.162131460 0.161782290 0.237084670 0.911547780 0.412299370 0.236946570 0.912555300 0.161897880 0.236997530 0.665260430 0.411736680 0.235743770 0.412118040 0.913040700 0.236883750 0.412887190 0.666649140 0.234999260 0.161913340 0.913488830 0.236826270 0.662360590 0.662477320 0.236947760 0.538106040 0.393917300 0.318323120 0.446887190 0.552981870 0.308527980 0.254586330 0.491443600 0.323970140 0.107010130 0.621229040 0.322263730 0.440663130 0.464571410 0.312563250 0.155894690 0.518601270 0.321290900 0.588514390 0.409091350 0.387173540 0.326738220 0.536739850 0.402584790 0.461008800 0.414591670 0.403209290 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) 0.66131824 0.66339209 0.00069593 0.41146367 0.91333683 0.00043935 0.41158016 0.66349373 0.00075377 0.16139924 0.91342426 0.00065409 0.91156215 0.41320023 0.00078026 0.91174055 0.16317802 0.00094914 0.66160484 0.41331533 0.00073758 0.16162760 0.16352801 0.00080060 0.91139123 0.91337417 0.00077083 0.91118466 0.66335362 0.00062250 0.66145029 0.91320850 0.00064641 0.16139223 0.66346756 0.00062717 0.66167024 0.16301730 0.00083151 0.41167576 0.41313887 0.00063583 0.41140541 0.16316370 0.00089475 0.16151118 0.41307919 0.00081076 0.74490276 0.74626150 0.07969101 0.74505864 0.49630223 0.07972127 0.49515744 0.74646444 0.07974069 0.99519576 0.49618087 0.07973259 0.49512155 0.99626161 0.07974531 0.24563514 0.24680847 0.08033837 0.24526759 0.99664127 0.07954359 0.99581670 0.24655320 0.07999216 0.49540847 0.49602473 0.07957368 0.24510892 0.74637568 0.07943737 0.24534371 0.49610842 0.07948480 0.99492673 0.74615305 0.07947974 0.74516906 0.24627977 0.07975709 0.74474737 0.99648031 0.07986287 0.49494122 0.24642800 0.07986162 0.99501285 0.99654822 0.07982104 0.32906651 0.32979194 0.15796627 0.07833994 0.57937689 0.15677605 0.07921060 0.32938394 0.15802397 0.82828851 0.57889380 0.15728494 0.57835266 0.07941400 0.15773381 0.57860140 0.82935329 0.15747978 0.32862442 0.07924179 0.15760345 0.82827260 0.83010418 0.15720416 0.57932757 0.57880612 0.15727744 0.57991489 0.32835328 0.15715364 0.32905312 0.57998409 0.15646725 0.82990120 0.32834400 0.15728121 0.32766615 0.83093403 0.15689149 0.07875980 0.07976738 0.15763390 0.07774546 0.83092373 0.15690421 0.82875673 0.07956262 0.15764698 0.41157841 0.41225587 0.23447529 0.41226606 0.16044627 0.23705759 0.15882216 0.41379179 0.23672227 0.66297319 0.16118368 0.23691748 0.16081886 0.66603218 0.23411827 0.91160450 0.91287935 0.23693893 0.90947965 0.66406048 0.23556873 0.66176532 0.91235196 0.23688426 0.16213146 0.16178229 0.23708467 0.91154778 0.41229937 0.23694657 0.91255530 0.16189788 0.23699753 0.66526043 0.41173668 0.23574377 0.41211804 0.91304070 0.23688375 0.41288719 0.66664914 0.23499926 0.16191334 0.91348883 0.23682627 0.66236059 0.66247732 0.23694776 0.53810604 0.39391730 0.31832312 0.44688719 0.55298187 0.30852798 0.25458633 0.49144360 0.32397014 0.10701013 0.62122904 0.32226373 0.44066313 0.46457141 0.31256325 0.15589469 0.51860127 0.32129090 0.58851439 0.40909135 0.38717354 0.32673822 0.53673985 0.40258479 0.46100880 0.41459167 0.40320929 position of ions in cartesian coordinates (Angst): 11.00944919 6.36958341 0.02021844 9.62489276 8.76943696 0.01276418 8.24119169 6.37055931 0.02189884 6.85293827 8.77027643 0.01900289 12.39695230 3.96735711 0.02266843 11.01294473 1.56675972 0.02757481 9.62633883 3.96846225 0.02142848 2.69845817 1.57012017 0.02325936 15.16774625 8.76979549 0.02239447 13.77947976 6.36921403 0.01808513 12.39575784 8.76820480 0.01877977 5.46723824 6.37030803 0.01822080 8.23954945 1.56521657 0.02415737 6.85442210 3.96676796 0.01847239 5.46570005 1.56662223 0.02599465 4.08054177 3.96619494 0.02355453 12.39552472 7.16525708 2.31521601 11.01161639 4.76526401 2.31609514 9.62774850 7.16720561 2.31665934 13.78418869 4.76409876 2.31642401 11.01208857 9.56564227 2.31679356 4.09150232 2.36974055 2.33402338 8.24408750 9.56928759 2.31093310 12.40727463 2.36728956 2.32396515 8.24223179 4.76259958 2.31180729 6.85499371 7.16635338 2.30784716 5.47025292 4.76340313 2.30922511 15.16691411 7.16421579 2.30907811 9.62685375 2.36466422 2.31713579 13.78087724 9.56774213 2.32020896 6.85342460 2.36608745 2.32017264 16.55592186 9.56839417 2.31899370 5.47651218 3.16650937 4.58930107 4.08029349 5.56290839 4.55472231 2.70412314 3.16259194 4.59097740 12.39221976 5.55826999 4.56950679 6.85236517 0.76249642 4.58254755 11.01237343 7.96306594 4.57516736 4.08269869 0.76084294 4.57876028 13.78461539 7.97027563 4.56715994 9.63152885 5.55742812 4.56928890 8.24966776 3.15269602 4.56569221 6.86329125 5.56873844 4.54575093 11.02118935 3.15260692 4.56939843 8.23904234 7.97824347 4.55807612 1.31538840 0.76588942 4.57964492 5.46813973 7.97814457 4.55844567 9.62939374 0.76392340 4.58002493 6.84844792 3.95828981 6.81207260 5.46017806 1.54053073 6.88709464 4.05467914 3.97303700 6.87735279 8.24383055 1.54761100 6.88302411 5.47509818 6.39493233 6.80170031 15.16736774 8.76504445 6.88364728 13.76449493 6.37600098 6.84383967 12.39450236 8.75998070 6.88205899 2.69436710 1.55335857 6.88788138 12.39179911 3.95870747 6.88386924 11.01488139 1.55446841 6.88534975 9.65811682 3.95330479 6.84892500 9.63050611 8.76659366 6.88204417 8.27317445 6.40085609 6.82729519 6.85899599 8.77089640 6.88037424 11.01593464 6.36080021 6.88390382 8.14958808 3.78221136 9.24805426 8.02002027 5.30947564 8.96348182 5.54686572 4.71861369 9.41211380 4.63016228 5.96475334 9.36253848 7.46091583 4.46059938 9.08071614 4.60322862 4.97936905 9.33427542 8.79257696 3.92790555 11.24832499 6.59790393 5.15352729 11.69605896 7.40942607 3.98071708 11.71420219 -------------------------------------------------------------------------------------------------------- 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 4635 (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) : 0.4225172E+04 (-0.2538546E+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] -14402.708151 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 = 1353.65634636 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403376.94867248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72463062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00123835 eigenvalues EBANDS = 2468.14049826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.17214281 eV energy without entropy = 4225.17338116 energy(sigma->0) = 4225.17255559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4329085E+04 (-0.3925732E+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] -14402.708151 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 = 1353.65634636 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403376.94867248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72463062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00261932 eigenvalues EBANDS = -1860.94828375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.91278153 eV energy without entropy = -103.91540085 energy(sigma->0) = -103.91365464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3229119E+03 (-0.3015418E+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] -14402.708151 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 = 1353.65634636 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403376.94867248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72463062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01116922 eigenvalues EBANDS = -2183.86870032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.82464821 eV energy without entropy = -426.83581742 energy(sigma->0) = -426.82837128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8502871E+01 (-0.8402188E+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] -14402.708151 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 = 1353.65634636 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403376.94867248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72463062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01330620 eigenvalues EBANDS = -2192.37370842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.32751933 eV energy without entropy = -435.34082553 energy(sigma->0) = -435.33195473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.2991729E+00 (-0.2984277E+00) number of electron 674.0000009 magnetization 69.8782790 augmentation part 188.3482737 magnetization 53.5805048 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14402.708151 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) = 0.10000E+02 rms(broyden)= 0.99997E+01 rms(prec ) = 0.10075E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634636 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403376.94867248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72463062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01339759 eigenvalues EBANDS = -2192.67297268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.62669219 eV energy without entropy = -435.64008979 energy(sigma->0) = -435.63115806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4678299E+02 (-0.1104374E+02) number of electron 674.0000009 magnetization 67.1246693 augmentation part 199.3394918 magnetization 50.3862318 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.791686 electrons x Angstroem Tr[quadrupol] -14389.300702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018336 eV added-field ion interaction 9.001078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72758E+01 rms(broyden)= 0.72752E+01 rms(prec ) = 0.77854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9097 0.9097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.63501247 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402536.30371933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92655706 PAW double counting = 52112.96442499 -50404.90335152 entropy T*S EENTRO = 0.01610383 eigenvalues EBANDS = -2909.92737953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.84369734 eV energy without entropy = -388.85980117 energy(sigma->0) = -388.84906528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.4030724E+03 (-0.4286701E+02) number of electron 674.0000008 magnetization 65.5942703 augmentation part 182.2015870 magnetization 46.0084166 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.395056 electrons x Angstroem Tr[quadrupol] -14407.287168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.196428 eV added-field ion interaction -129.949723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14698E+02 rms(broyden)= 0.14698E+02 rms(prec ) = 0.19696E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6109 1.0692 0.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1222.50611992 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403359.05988814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.16556647 PAW double counting = 56099.37115104 -54424.62165782 entropy T*S EENTRO = -0.00854662 eigenvalues EBANDS = -2309.01750611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.91610654 eV energy without entropy = -791.90755993 energy(sigma->0) = -791.91325767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10015 total energy-change (2. order) : 0.2936347E+03 (-0.1117879E+02) number of electron 674.0000009 magnetization 62.7957181 augmentation part 195.8346283 magnetization 50.6103395 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.082367 electrons x Angstroem Tr[quadrupol] -14406.583311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.126856 eV added-field ion interaction 60.953343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91286E+01 rms(broyden)= 0.91282E+01 rms(prec ) = 0.10290E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6309 1.4037 0.3238 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.47875738 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403129.83221741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.81942053 PAW double counting = 58082.54790386 -56432.36457747 entropy T*S EENTRO = -0.01334567 eigenvalues EBANDS = -2411.66601408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.28141815 eV energy without entropy = -498.26807248 energy(sigma->0) = -498.27696959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.7852558E+02 (-0.6731953E+01) number of electron 674.0000009 magnetization 60.1467976 augmentation part 199.8306409 magnetization 49.2722198 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.582400 electrons x Angstroem Tr[quadrupol] -14386.401950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009923 eV added-field ion interaction -11.834568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58469E+01 rms(broyden)= 0.58465E+01 rms(prec ) = 0.78993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7147 1.7090 0.6433 0.3833 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.80777961 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402512.29230959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.84220145 PAW double counting = 60837.48955057 -59216.80507026 entropy T*S EENTRO = -0.02118695 eigenvalues EBANDS = -2853.52545448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.75583494 eV energy without entropy = -419.73464799 energy(sigma->0) = -419.74877263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) : 0.4326773E+02 (-0.3886446E+01) number of electron 674.0000009 magnetization 58.1964907 augmentation part 200.3343355 magnetization 42.6408411 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.593434 electrons x Angstroem Tr[quadrupol] -14407.088742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.074279 eV added-field ion interaction -51.395885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32845E+01 rms(broyden)= 0.32844E+01 rms(prec ) = 0.44824E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7147 1.8828 0.5941 0.5941 0.3767 0.1256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.18210688 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403020.83478554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04045057 PAW double counting = 61310.87903243 -59683.83307162 entropy T*S EENTRO = 0.01074744 eigenvalues EBANDS = -2271.68123500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.48810013 eV energy without entropy = -376.49884757 energy(sigma->0) = -376.49168261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) :-0.1425744E+02 (-0.2083277E+01) number of electron 674.0000010 magnetization 56.4726032 augmentation part 200.4549817 magnetization 40.8361881 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.280736 electrons x Angstroem Tr[quadrupol] -14414.468218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002306 eV added-field ion interaction 10.730283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45650E+01 rms(broyden)= 0.45644E+01 rms(prec ) = 0.60123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6931 2.1743 0.7065 0.4552 0.4552 0.1267 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.38024789 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403139.86997994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66979436 PAW double counting = 61905.16808090 -60281.42175264 entropy T*S EENTRO = -0.01716508 eigenvalues EBANDS = -2225.40341907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.74553888 eV energy without entropy = -390.72837379 energy(sigma->0) = -390.73981718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9956 total energy-change (2. order) : 0.1352435E+02 (-0.5985709E+00) number of electron 674.0000010 magnetization 55.6849419 augmentation part 200.6277057 magnetization 40.3507535 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.524488 electrons x Angstroem Tr[quadrupol] -14409.096283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008048 eV added-field ion interaction 18.482104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29093E+01 rms(broyden)= 0.29092E+01 rms(prec ) = 0.36811E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6556 2.0244 0.6449 0.6449 0.4426 0.4426 0.1263 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.12632730 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403033.84009865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72873524 PAW double counting = 62619.86236698 -61004.25909846 entropy T*S EENTRO = -0.00126355 eigenvalues EBANDS = -2316.58681664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.22119308 eV energy without entropy = -377.21992953 energy(sigma->0) = -377.22077190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.2657397E+01 (-0.2957021E+00) number of electron 674.0000010 magnetization 54.8897766 augmentation part 201.1714572 magnetization 39.1022614 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.644309 electrons x Angstroem Tr[quadrupol] -14403.556344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012145 eV added-field ion interaction 16.937324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22370E+01 rms(broyden)= 0.22370E+01 rms(prec ) = 0.28937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6188 2.0549 0.5981 0.5981 0.5471 0.1265 0.3902 0.3902 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.57745056 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402904.39453530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40689943 PAW double counting = 62277.21261334 -60658.66977458 entropy T*S EENTRO = 0.00221048 eigenvalues EBANDS = -2444.44731458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.56379596 eV energy without entropy = -374.56600644 energy(sigma->0) = -374.56453279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) : 0.1836711E+00 (-0.1438578E+00) number of electron 674.0000010 magnetization 53.2441564 augmentation part 201.1656536 magnetization 37.6749148 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.628289 electrons x Angstroem Tr[quadrupol] -14400.673386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011548 eV added-field ion interaction 22.139906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14180E+01 rms(broyden)= 0.14180E+01 rms(prec ) = 0.16208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6262 2.1227 0.7527 0.7527 0.6165 0.3975 0.3975 0.1264 0.2668 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.78062859 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402843.18023881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.97565081 PAW double counting = 62323.29541001 -60705.03983471 entropy T*S EENTRO = -0.01041615 eigenvalues EBANDS = -2507.94997927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.38012483 eV energy without entropy = -374.36970868 energy(sigma->0) = -374.37665278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) :-0.4160184E+01 (-0.1229737E+00) number of electron 674.0000009 magnetization 51.2558942 augmentation part 201.1356474 magnetization 35.9783678 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.594826 electrons x Angstroem Tr[quadrupol] -14397.249517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010351 eV added-field ion interaction 17.411268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14365E+01 rms(broyden)= 0.14364E+01 rms(prec ) = 0.16652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6345 2.0713 0.7655 0.7655 0.6787 0.6787 0.4033 0.4033 0.1264 0.2461 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.05318766 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402796.84565707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.49744847 PAW double counting = 62554.85483847 -60938.34787805 entropy T*S EENTRO = -0.01330829 eigenvalues EBANDS = -2548.48759449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.54030860 eV energy without entropy = -378.52700031 energy(sigma->0) = -378.53587251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.3560442E+01 (-0.1307442E+00) number of electron 674.0000009 magnetization 49.2875335 augmentation part 200.6976522 magnetization 33.9147070 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.428846 electrons x Angstroem Tr[quadrupol] -14399.023016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005380 eV added-field ion interaction 8.714304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13343E+01 rms(broyden)= 0.13343E+01 rms(prec ) = 0.15965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6562 1.9386 1.0443 1.0443 0.7285 0.7285 0.3842 0.3842 0.3790 0.1264 0.2702 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.36119514 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402867.12658187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.43725910 PAW double counting = 62538.10700069 -60919.37895977 entropy T*S EENTRO = -0.00913217 eigenvalues EBANDS = -2473.24018649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10075067 eV energy without entropy = -382.09161850 energy(sigma->0) = -382.09770661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) :-0.3321670E+01 (-0.1536761E+00) number of electron 674.0000009 magnetization 46.2344766 augmentation part 200.3039428 magnetization 31.0616504 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.234944 electrons x Angstroem Tr[quadrupol] -14401.818429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001615 eV added-field ion interaction 4.073160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95919E+00 rms(broyden)= 0.95916E+00 rms(prec ) = 0.10963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6923 1.7861 1.7861 1.1333 0.7014 0.7014 0.6385 0.3749 0.3749 0.1264 0.2696 0.2289 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.72381574 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402948.67364057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94110064 PAW double counting = 62438.18797468 -60816.96652001 entropy T*S EENTRO = -0.00600443 eigenvalues EBANDS = -2390.37780174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.42242098 eV energy without entropy = -385.41641655 energy(sigma->0) = -385.42041950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) :-0.5005333E+01 (-0.1478742E+00) number of electron 674.0000009 magnetization 43.8755170 augmentation part 200.1566755 magnetization 29.2372073 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.088654 electrons x Angstroem Tr[quadrupol] -14403.623102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction 3.917564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72289E+00 rms(broyden)= 0.72287E+00 rms(prec ) = 0.83249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 1.9738 1.9738 1.1579 0.6898 0.6898 0.6795 0.3925 0.3925 0.4019 0.1264 0.2551 0.2427 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.56960504 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402996.58760594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.32550607 PAW double counting = 62399.93467595 -60778.03761688 entropy T*S EENTRO = -0.00612264 eigenvalues EBANDS = -2344.37485025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.42775395 eV energy without entropy = -390.42163131 energy(sigma->0) = -390.42571307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10642 total energy-change (2. order) :-0.3213300E+01 (-0.7770328E-01) number of electron 674.0000009 magnetization 40.9858374 augmentation part 200.2388830 magnetization 27.0927915 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.078737 electrons x Angstroem Tr[quadrupol] -14403.240891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction 3.949187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76808E+00 rms(broyden)= 0.76807E+00 rms(prec ) = 0.95067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7297 2.1640 2.1640 0.9548 0.9548 0.7457 0.7457 0.5921 0.3895 0.3895 0.1264 0.3124 0.2640 0.2275 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.60127646 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402985.86461911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.09425679 PAW double counting = 62384.50555536 -60763.10106817 entropy T*S EENTRO = -0.01021332 eigenvalues EBANDS = -2355.61489679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.64105407 eV energy without entropy = -393.63084075 energy(sigma->0) = -393.63764963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) :-0.3646608E+01 (-0.1210705E+00) number of electron 674.0000009 magnetization 39.1880871 augmentation part 200.3470076 magnetization 26.5074033 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.119710 electrons x Angstroem Tr[quadrupol] -14402.781120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction 6.361412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84595E+00 rms(broyden)= 0.84595E+00 rms(prec ) = 0.10396E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7173 2.2106 2.2106 1.0134 1.0134 0.7658 0.7658 0.3835 0.3835 0.4684 0.4684 0.1264 0.2881 0.2487 0.2282 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.01326398 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402965.44726109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.67013409 PAW double counting = 62284.92075630 -60663.43420077 entropy T*S EENTRO = -0.01368038 eigenvalues EBANDS = -2379.74532894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.28766210 eV energy without entropy = -397.27398172 energy(sigma->0) = -397.28310197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10853 total energy-change (2. order) :-0.1578903E+01 (-0.4891012E-01) number of electron 674.0000009 magnetization 36.9301586 augmentation part 200.3699716 magnetization 24.9673929 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.143852 electrons x Angstroem Tr[quadrupol] -14402.807183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000605 eV added-field ion interaction 8.073515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81317E+00 rms(broyden)= 0.81316E+00 rms(prec ) = 0.99545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7419 2.2939 2.2939 1.2072 1.2072 0.7179 0.7179 0.6579 0.6579 0.3827 0.3827 0.1264 0.3296 0.2566 0.2410 0.1850 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72518039 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402960.68423545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.66169737 PAW double counting = 62227.73648747 -60606.09624939 entropy T*S EENTRO = -0.01863285 eigenvalues EBANDS = -2386.93946740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.86656515 eV energy without entropy = -398.84793230 energy(sigma->0) = -398.86035420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.2014638E+01 (-0.5645061E-01) number of electron 674.0000009 magnetization 32.7775259 augmentation part 200.3288395 magnetization 21.6990429 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.145368 electrons x Angstroem Tr[quadrupol] -14403.141397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000618 eV added-field ion interaction 8.158614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78964E+00 rms(broyden)= 0.78964E+00 rms(prec ) = 0.96175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8168 3.2875 2.2765 1.4612 1.4612 0.7100 0.7100 0.7007 0.7007 0.4981 0.3861 0.3861 0.1264 0.3032 0.2610 0.2305 0.1852 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.81026642 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402966.79947826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.26677454 PAW double counting = 62178.70310629 -60556.88963446 entropy T*S EENTRO = -0.01571982 eigenvalues EBANDS = -2381.70517299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.88120357 eV energy without entropy = -400.86548375 energy(sigma->0) = -400.87596363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12380 total energy-change (2. order) :-0.3054016E+01 (-0.1268520E+00) number of electron 674.0000009 magnetization 29.1875929 augmentation part 200.2011943 magnetization 19.9433529 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.080929 electrons x Angstroem Tr[quadrupol] -14404.304302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction 4.059122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73034E+00 rms(broyden)= 0.73033E+00 rms(prec ) = 0.86006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8467 3.9437 2.3960 1.5389 1.5389 0.7190 0.7190 0.7100 0.7100 0.6055 0.3842 0.3842 0.1264 0.3288 0.2660 0.2603 0.2303 0.1852 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.71120096 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402991.52224775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.11325468 PAW double counting = 62085.74027748 -60463.45942735 entropy T*S EENTRO = -0.02234134 eigenvalues EBANDS = -2354.24459080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.93521941 eV energy without entropy = -403.91287807 energy(sigma->0) = -403.92777230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11960 total energy-change (2. order) :-0.2421682E+01 (-0.7385071E-01) number of electron 674.0000009 magnetization 27.3097317 augmentation part 200.1133843 magnetization 19.5087198 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.028475 electrons x Angstroem Tr[quadrupol] -14405.801491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.343247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58310E+00 rms(broyden)= 0.58309E+00 rms(prec ) = 0.64854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 4.1865 2.4139 1.5737 1.5737 0.7226 0.7226 0.7177 0.7177 0.5667 0.3828 0.3828 0.1264 0.3142 0.2851 0.2851 0.2598 0.2300 0.1852 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30900053 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403017.54287841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.19415026 PAW double counting = 61989.87630202 -60367.07040770 entropy T*S EENTRO = -0.02362032 eigenvalues EBANDS = -2323.84810225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.35690116 eV energy without entropy = -406.33328084 energy(sigma->0) = -406.34902772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11137 total energy-change (2. order) :-0.1647230E+01 (-0.2073268E-01) number of electron 674.0000009 magnetization 25.7543786 augmentation part 200.0749947 magnetization 18.7482744 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.091012 electrons x Angstroem Tr[quadrupol] -14406.614526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction -4.021772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51274E+00 rms(broyden)= 0.51273E+00 rms(prec ) = 0.54952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8221 4.3108 2.4159 1.6064 1.6064 0.7250 0.7250 0.7074 0.7074 0.5105 0.4201 0.4201 0.3883 0.3883 0.1264 0.3084 0.2597 0.2308 0.2109 0.1852 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63025642 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403030.00157625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.76376480 PAW double counting = 61947.08655330 -60324.07893825 entropy T*S EENTRO = -0.02595360 eigenvalues EBANDS = -2309.12689210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.00413096 eV energy without entropy = -407.97817737 energy(sigma->0) = -407.99547977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.1241557E+01 (-0.1243135E-01) number of electron 674.0000009 magnetization 24.9703215 augmentation part 200.0471679 magnetization 18.7276864 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.172925 electrons x Angstroem Tr[quadrupol] -14407.105170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000875 eV added-field ion interaction -14.348686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51293E+00 rms(broyden)= 0.51293E+00 rms(prec ) = 0.54750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7879 4.3049 2.4042 1.5971 1.5971 0.7253 0.7253 0.7083 0.7083 0.5024 0.4219 0.4219 0.3912 0.3912 0.1264 0.3064 0.2599 0.2307 0.2075 0.1852 0.1887 0.1421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.30271017 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403039.52869868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.70457153 PAW double counting = 61924.66541435 -60301.58975725 entropy T*S EENTRO = -0.02745086 eigenvalues EBANDS = -2289.52113193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24568797 eV energy without entropy = -409.21823711 energy(sigma->0) = -409.23653768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10589 total energy-change (2. order) :-0.4208644E+00 (-0.3220738E-02) number of electron 674.0000009 magnetization 27.1088135 augmentation part 200.0353671 magnetization 21.2714967 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.189050 electrons x Angstroem Tr[quadrupol] -14407.320705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001046 eV added-field ion interaction -19.070930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50469E+00 rms(broyden)= 0.50468E+00 rms(prec ) = 0.53276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 4.4425 2.1513 2.1959 1.5063 1.5063 0.7286 0.7286 0.7492 0.7492 0.6850 0.6850 0.3847 0.3847 0.4099 0.1264 0.3078 0.2582 0.2582 0.2301 0.1852 0.1956 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.58029545 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403043.76159365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.33864662 PAW double counting = 61914.38257536 -60291.27754395 entropy T*S EENTRO = -0.02676745 eigenvalues EBANDS = -2280.65081944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66655235 eV energy without entropy = -409.63978490 energy(sigma->0) = -409.65762987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11420 total energy-change (2. order) : 0.8674182E+00 (-0.1003541E-01) number of electron 674.0000009 magnetization 30.2722848 augmentation part 200.0718367 magnetization 23.2547324 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.125967 electrons x Angstroem Tr[quadrupol] -14406.790068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction -8.948891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49824E+00 rms(broyden)= 0.49823E+00 rms(prec ) = 0.53019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 4.6651 3.9668 2.1860 1.4633 1.4633 0.9260 0.9260 0.7273 0.7273 0.7085 0.7085 0.5352 0.3844 0.3844 0.3478 0.1264 0.2943 0.2622 0.2497 0.2303 0.1852 0.1956 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70291590 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403033.61257727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09141740 PAW double counting = 61953.01421698 -60330.13460320 entropy T*S EENTRO = -0.02632593 eigenvalues EBANDS = -2300.58283269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.79913411 eV energy without entropy = -408.77280818 energy(sigma->0) = -408.79035880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12546 total energy-change (2. order) : 0.5182880E+00 (-0.1486276E-01) number of electron 674.0000009 magnetization 32.8517359 augmentation part 200.1008085 magnetization 24.1101270 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.019307 electrons x Angstroem Tr[quadrupol] -14406.195890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.083593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46250E+00 rms(broyden)= 0.46249E+00 rms(prec ) = 0.47182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 5.1562 4.6309 2.2465 1.4536 1.4536 1.0257 1.0257 0.7253 0.7253 0.7065 0.7065 0.5542 0.3842 0.3842 0.3525 0.1264 0.2901 0.2738 0.2523 0.2348 0.2280 0.1852 0.1955 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56866667 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403025.72905104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.73493801 PAW double counting = 61985.03424330 -60362.28712151 entropy T*S EENTRO = -0.01415271 eigenvalues EBANDS = -2316.33702356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.28084613 eV energy without entropy = -408.26669342 energy(sigma->0) = -408.27612856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11808 total energy-change (2. order) :-0.4523832E+00 (-0.7805481E-02) number of electron 674.0000009 magnetization 33.0956672 augmentation part 200.1026998 magnetization 23.4007139 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.024539 electrons x Angstroem Tr[quadrupol] -14405.819805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.230802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49104E+00 rms(broyden)= 0.49103E+00 rms(prec ) = 0.50363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 4.6328 4.7047 2.2266 1.4578 1.4578 1.0093 1.0093 0.7256 0.7256 0.7082 0.7082 0.5621 0.3842 0.3842 0.3543 0.1296 0.1264 0.2927 0.2714 0.2538 0.2290 0.2357 0.1852 0.1955 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88305538 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403021.23308894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60059002 PAW double counting = 61987.57684978 -60364.73816955 entropy T*S EENTRO = -0.00947878 eigenvalues EBANDS = -2323.56164191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.73322929 eV energy without entropy = -408.72375051 energy(sigma->0) = -408.73006970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.2768198E+00 (-0.5534555E-03) number of electron 674.0000009 magnetization 21.7067182 augmentation part 200.1033116 magnetization 11.9485933 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.033617 electrons x Angstroem Tr[quadrupol] -14405.719531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.585797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49584E+00 rms(broyden)= 0.49584E+00 rms(prec ) = 0.50896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9198 5.7823 2.0315 2.0315 2.1359 1.5285 1.5285 0.9652 0.9652 0.7256 0.7256 0.7714 0.6476 0.6476 0.3842 0.3842 0.4103 0.1264 0.3454 0.3007 0.2592 0.2531 0.2302 0.1958 0.1711 0.1851 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23803453 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403020.26727992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.34047687 PAW double counting = 61988.82537938 -60365.98118111 entropy T*S EENTRO = -0.00951990 eigenvalues EBANDS = -2324.90461362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.01004907 eV energy without entropy = -409.00052917 energy(sigma->0) = -409.00687577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16907 total energy-change (2. order) :-0.2848045E+01 (-0.1279735E+00) number of electron 674.0000009 magnetization 20.8744560 augmentation part 199.7150906 magnetization 15.5206708 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.287201 electrons x Angstroem Tr[quadrupol] -14410.124484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002413 eV added-field ion interaction -10.977392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71578E+00 rms(broyden)= 0.71511E+00 rms(prec ) = 0.77394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 5.8579 2.1453 2.1453 2.1519 1.5449 1.5449 0.9563 0.9563 0.7257 0.7257 0.7973 0.6362 0.6362 0.3842 0.3842 0.4109 0.3465 0.1264 0.3008 0.2592 0.2532 0.2302 0.1958 0.1852 0.1711 0.1832 0.0553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.67246608 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403081.74568016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.68195470 PAW double counting = 61874.18063945 -60251.02874803 entropy T*S EENTRO = -0.02551481 eigenvalues EBANDS = -2251.34186598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.85809404 eV energy without entropy = -411.83257923 energy(sigma->0) = -411.84958910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11665 total energy-change (2. order) :-0.1784779E+00 (-0.2483281E-02) number of electron 674.0000009 magnetization 6.3722829 augmentation part 199.8025978 magnetization 1.6465670 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.297031 electrons x Angstroem Tr[quadrupol] -14410.250408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002581 eV added-field ion interaction -11.353127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64087E+00 rms(broyden)= 0.64085E+00 rms(prec ) = 0.69029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0490 8.8388 2.8502 2.8502 2.1319 1.5957 1.5957 1.0571 1.0571 0.7252 0.7252 0.7058 0.7058 0.5133 0.5133 0.3843 0.3843 0.1264 0.3483 0.3321 0.2782 0.2701 0.2490 0.2303 0.1852 0.1968 0.1944 0.1712 0.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.29656257 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403079.80144733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49007832 PAW double counting = 61863.04713378 -60239.87520045 entropy T*S EENTRO = -0.02544500 eigenvalues EBANDS = -2252.91690855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03657197 eV energy without entropy = -412.01112697 energy(sigma->0) = -412.02809030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17222 total energy-change (2. order) :-0.1268883E+01 (-0.9191828E-01) number of electron 674.0000009 magnetization 6.6086909 augmentation part 199.2078235 magnetization 5.8898747 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.606545 electrons x Angstroem Tr[quadrupol] -14414.609714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010763 eV added-field ion interaction -23.183381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91846E+00 rms(broyden)= 0.91711E+00 rms(prec ) = 0.10842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0128 8.8469 2.8366 2.8366 2.1337 1.6028 1.6028 1.0505 1.0505 0.7252 0.7252 0.7055 0.7055 0.5120 0.5120 0.3843 0.3843 0.3488 0.3303 0.1264 0.2737 0.2737 0.2489 0.2303 0.0195 0.1852 0.1951 0.1977 0.1712 0.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.45812724 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403122.20214302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78999725 PAW double counting = 61696.81417511 -60073.46667412 entropy T*S EENTRO = 0.03337060 eigenvalues EBANDS = -2199.48096301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30545525 eV energy without entropy = -413.33882585 energy(sigma->0) = -413.31657879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) :-0.1651978E+00 (-0.1405572E-02) number of electron 674.0000009 magnetization 6.4857985 augmentation part 199.1940925 magnetization 5.7577857 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.589501 electrons x Angstroem Tr[quadrupol] -14413.712505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010166 eV added-field ion interaction -40.120311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93712E+00 rms(broyden)= 0.93707E+00 rms(prec ) = 0.11120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 10.3673 2.4062 2.4062 2.0924 1.7600 1.7600 0.9946 0.9946 0.7254 0.7254 0.6799 0.6799 0.5515 0.5515 0.5721 0.5721 0.3842 0.3842 0.3541 0.3322 0.1264 0.2906 0.2631 0.2499 0.2302 0.1958 0.1852 0.1836 0.1710 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.52179346 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403125.92074624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71714992 PAW double counting = 61696.98799166 -60073.63697472 entropy T*S EENTRO = 0.03128028 eigenvalues EBANDS = -2178.91980216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47065308 eV energy without entropy = -413.50193337 energy(sigma->0) = -413.48107985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15453 total energy-change (2. order) : 0.7345127E-01 (-0.1309209E-01) number of electron 674.0000010 magnetization 3.7045853 augmentation part 200.0120541 magnetization 2.7789253 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.478181 electrons x Angstroem Tr[quadrupol] -14412.696699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006689 eV added-field ion interaction -39.677616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67823E+00 rms(broyden)= 0.67553E+00 rms(prec ) = 0.87339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0955 12.7234 2.3170 2.3170 1.9852 1.8277 1.8277 1.0034 1.0034 0.7290 0.7290 0.6934 0.6934 0.5942 0.5942 0.5881 0.5881 0.3843 0.3843 0.3526 0.1264 0.3274 0.2949 0.2690 0.2484 0.2484 0.2297 0.1958 0.1852 0.1824 0.1710 0.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.96796508 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403096.73647644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81875166 PAW double counting = 61745.09187428 -60121.72452233 entropy T*S EENTRO = 0.00942351 eigenvalues EBANDS = -2208.57287228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39720181 eV energy without entropy = -413.40662532 energy(sigma->0) = -413.40034298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15939 total energy-change (2. order) :-0.3328835E+00 (-0.1445213E-01) number of electron 674.0000010 magnetization 3.3107521 augmentation part 200.0355039 magnetization 2.9944661 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.550336 electrons x Angstroem Tr[quadrupol] -14413.761734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008860 eV added-field ion interaction -25.960927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58198E+00 rms(broyden)= 0.58185E+00 rms(prec ) = 0.75963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 13.0566 2.3690 2.3690 1.9313 1.8778 1.8778 1.0040 1.0040 0.8540 0.8540 0.7289 0.7289 0.5867 0.5867 0.4799 0.4799 0.3842 0.3842 0.3610 0.3353 0.3353 0.1264 0.2921 0.2578 0.2485 0.2270 0.2270 0.1956 0.1852 0.1790 0.1707 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.68248339 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403092.75668798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53692958 PAW double counting = 61793.10310239 -60170.03305234 entropy T*S EENTRO = 0.00338353 eigenvalues EBANDS = -2226.01489856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73008529 eV energy without entropy = -413.73346882 energy(sigma->0) = -413.73121313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12552 total energy-change (2. order) : 0.3655564E-01 (-0.1906742E-02) number of electron 674.0000010 magnetization 3.0397754 augmentation part 200.0344946 magnetization 2.8306561 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.553933 electrons x Angstroem Tr[quadrupol] -14413.112767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008977 eV added-field ion interaction -37.699673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49499E+00 rms(broyden)= 0.49498E+00 rms(prec ) = 0.64059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 13.9622 2.4592 2.4592 1.9748 1.9748 1.8281 1.0929 1.0929 0.9584 0.9584 0.7271 0.7271 0.4604 0.4604 0.5694 0.5694 0.4952 0.4952 0.3842 0.3842 0.3650 0.1264 0.3191 0.2894 0.2632 0.2491 0.2302 0.1957 0.1852 0.1828 0.1711 0.1592 0.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.94362138 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403088.70821262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45219303 PAW double counting = 61813.42924321 -60190.54875269 entropy T*S EENTRO = 0.00325868 eigenvalues EBANDS = -2218.01353534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69352965 eV energy without entropy = -413.69678833 energy(sigma->0) = -413.69461587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13992 total energy-change (2. order) :-0.7002301E+00 (-0.4682909E-02) number of electron 674.0000010 magnetization 0.4006578 augmentation part 200.0560791 magnetization 0.2785339 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.563371 electrons x Angstroem Tr[quadrupol] -14412.314524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009285 eV added-field ion interaction -45.065487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39221E+00 rms(broyden)= 0.39221E+00 rms(prec ) = 0.48088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2397 18.2849 2.2608 2.2608 2.1103 2.1103 1.6204 1.4943 1.4943 0.8460 0.8460 0.7265 0.7265 0.6400 0.6400 0.5038 0.5038 0.5688 0.5688 0.3842 0.3842 0.3519 0.3519 0.1264 0.2971 0.2667 0.2622 0.2473 0.2301 0.1957 0.1852 0.1821 0.1710 0.1546 0.1519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.57749837 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403069.39835211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55719996 PAW double counting = 61842.33421319 -60219.79399151 entropy T*S EENTRO = 0.00329791 eigenvalues EBANDS = -2229.42228024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39375972 eV energy without entropy = -414.39705764 energy(sigma->0) = -414.39485903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15049 total energy-change (2. order) :-0.8074638E+00 (-0.8427843E-02) number of electron 674.0000010 magnetization -1.0805087 augmentation part 200.1306595 magnetization -0.6662096 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.566093 electrons x Angstroem Tr[quadrupol] -14412.010957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009375 eV added-field ion interaction -43.594275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30657E+00 rms(broyden)= 0.30657E+00 rms(prec ) = 0.35830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 21.4694 2.0799 2.0799 2.1301 2.1301 1.6805 1.6805 1.6228 0.8519 0.8519 0.7258 0.7258 0.7382 0.7382 0.4801 0.4801 0.5468 0.5468 0.3842 0.3842 0.4156 0.3679 0.3235 0.1264 0.2907 0.2620 0.2524 0.2303 0.2382 0.1957 0.1852 0.1814 0.1710 0.1567 0.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.04862121 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403038.43255369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48030846 PAW double counting = 61839.46773778 -60217.38712836 entropy T*S EENTRO = 0.00640329 eigenvalues EBANDS = -2261.13326687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20122348 eV energy without entropy = -415.20762676 energy(sigma->0) = -415.20335791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13248 total energy-change (2. order) :-0.3673929E+00 (-0.3306663E-02) number of electron 674.0000010 magnetization -0.6373797 augmentation part 200.1547393 magnetization -0.0047534 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.577253 electrons x Angstroem Tr[quadrupol] -14411.979010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009748 eV added-field ion interaction -44.453649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25285E+00 rms(broyden)= 0.25285E+00 rms(prec ) = 0.28857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 22.1565 2.0142 2.0142 1.9031 1.9031 1.8954 1.8954 1.8496 0.8802 0.8802 0.7259 0.7259 0.7711 0.7711 0.6097 0.4577 0.4577 0.4911 0.4911 0.3842 0.3842 0.3627 0.3627 0.1264 0.2927 0.2927 0.2633 0.2486 0.2296 0.2326 0.1957 0.1852 0.1818 0.1711 0.1558 0.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.18887366 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403029.22851812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88460061 PAW double counting = 61829.14149658 -60207.31117511 entropy T*S EENTRO = 0.00919408 eigenvalues EBANDS = -2269.00174281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56861640 eV energy without entropy = -415.57781048 energy(sigma->0) = -415.57168110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11369 total energy-change (2. order) :-0.2853538E+00 (-0.1571597E-02) number of electron 674.0000010 magnetization -0.0965288 augmentation part 200.1334120 magnetization 0.4278555 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.599687 electrons x Angstroem Tr[quadrupol] -14411.838253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010521 eV added-field ion interaction -44.392079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19987E+00 rms(broyden)= 0.19987E+00 rms(prec ) = 0.21634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 22.1287 1.9817 1.9817 2.1106 2.1106 1.8782 1.7304 1.7304 0.9252 0.9252 0.7267 0.7267 0.8206 0.8206 0.4670 0.4670 0.5637 0.5637 0.5101 0.5101 0.3842 0.3842 0.3560 0.3560 0.1264 0.3059 0.2857 0.2624 0.2497 0.2304 0.2319 0.1957 0.1852 0.1815 0.1710 0.1561 0.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.24967102 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403027.12269233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46411763 PAW double counting = 61833.85268108 -60212.10106624 entropy T*S EENTRO = 0.00730055 eigenvalues EBANDS = -2270.95263658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85397018 eV energy without entropy = -415.86127073 energy(sigma->0) = -415.85640370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10823 total energy-change (2. order) :-0.1945174E+00 (-0.7864244E-03) number of electron 674.0000010 magnetization 0.3639143 augmentation part 200.1160538 magnetization 0.7722206 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.609870 electrons x Angstroem Tr[quadrupol] -14411.712581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010881 eV added-field ion interaction -45.145869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17216E+00 rms(broyden)= 0.17216E+00 rms(prec ) = 0.18400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 22.0725 2.2987 2.2987 1.9420 1.9420 1.9476 1.6168 1.6168 1.0785 1.0785 0.8746 0.8746 0.7266 0.7266 0.6191 0.6191 0.4768 0.4768 0.5536 0.5536 0.3842 0.3842 0.3780 0.3780 0.1264 0.3230 0.2901 0.2727 0.2638 0.2486 0.2299 0.2312 0.1957 0.1852 0.1815 0.1710 0.1560 0.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.49552125 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403026.70263419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20069008 PAW double counting = 61840.43486102 -60218.73023742 entropy T*S EENTRO = 0.00544667 eigenvalues EBANDS = -2270.50078971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04848760 eV energy without entropy = -416.05393427 energy(sigma->0) = -416.05030316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10940 total energy-change (2. order) :-0.9283970E-01 (-0.6745222E-03) number of electron 674.0000010 magnetization 0.6639961 augmentation part 200.1043944 magnetization 0.9529100 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.612418 electrons x Angstroem Tr[quadrupol] -14411.549518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010972 eV added-field ion interaction -45.334484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15184E+00 rms(broyden)= 0.15184E+00 rms(prec ) = 0.16294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 22.0006 2.4713 2.4713 1.9182 1.9182 2.0094 1.5895 1.5895 1.2126 1.2126 0.7261 0.7261 0.8250 0.8250 0.7548 0.7548 0.6026 0.4726 0.4726 0.5021 0.5021 0.3842 0.3842 0.3616 0.3616 0.1264 0.3053 0.2868 0.2637 0.2516 0.2500 0.2307 0.2307 0.1957 0.1852 0.1815 0.1710 0.1560 0.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.30681456 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403024.12778236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03691044 PAW double counting = 61844.50709095 -60222.84219594 entropy T*S EENTRO = 0.00364476 eigenvalues EBANDS = -2272.77446441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14132730 eV energy without entropy = -416.14497206 energy(sigma->0) = -416.14254222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10759 total energy-change (2. order) :-0.7843252E-01 (-0.4243034E-03) number of electron 674.0000010 magnetization 0.9740120 augmentation part 200.1035204 magnetization 1.1652088 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.610321 electrons x Angstroem Tr[quadrupol] -14411.433008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010897 eV added-field ion interaction -43.358281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13699E+00 rms(broyden)= 0.13699E+00 rms(prec ) = 0.14883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 21.8530 2.6493 2.6493 1.9213 1.9213 2.0134 1.5981 1.5981 1.3114 1.3114 0.8774 0.8774 0.7260 0.7260 0.7817 0.7817 0.6304 0.4714 0.4714 0.5117 0.5117 0.3842 0.3842 0.3682 0.3682 0.1264 0.3128 0.2944 0.2823 0.2624 0.2494 0.2305 0.2328 0.2228 0.1957 0.1852 0.1815 0.1710 0.1511 0.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.28309285 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403019.12796170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89275222 PAW double counting = 61845.40924513 -60223.77360860 entropy T*S EENTRO = 0.00260125 eigenvalues EBANDS = -2279.65453568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21975982 eV energy without entropy = -416.22236107 energy(sigma->0) = -416.22062691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11193 total energy-change (2. order) :-0.1027232E+00 (-0.5122161E-03) number of electron 674.0000010 magnetization 1.2834910 augmentation part 200.1133422 magnetization 1.3741765 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.602096 electrons x Angstroem Tr[quadrupol] -14411.107349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010605 eV added-field ion interaction -42.773952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12316E+00 rms(broyden)= 0.12315E+00 rms(prec ) = 0.13651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 21.6733 2.7942 2.7942 1.9330 1.9330 2.0071 1.6880 1.6880 1.3568 1.3568 0.9251 0.9251 0.7261 0.7261 0.7884 0.7884 0.6275 0.4718 0.4718 0.5185 0.5185 0.3842 0.3842 0.4537 0.3600 0.3600 0.1264 0.3077 0.2849 0.2643 0.2580 0.2484 0.2303 0.2296 0.1957 0.1511 0.1560 0.1710 0.1852 0.1813 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.86771322 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -403010.76354532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70596829 PAW double counting = 61847.20782612 -60225.61915587 entropy T*S EENTRO = 0.00329054 eigenvalues EBANDS = -2288.47323474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32248306 eV energy without entropy = -416.32577360 energy(sigma->0) = -416.32357991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11394 total energy-change (2. order) :-0.1123994E+00 (-0.5387783E-03) number of electron 674.0000010 magnetization 1.5012219 augmentation part 200.1054676 magnetization 1.4430237 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.592744 electrons x Angstroem Tr[quadrupol] -14410.753574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010279 eV added-field ion interaction -40.341070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94214E-01 rms(broyden)= 0.94196E-01 rms(prec ) = 0.10587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 21.5157 2.8598 2.8598 1.9449 1.9449 2.0309 2.0309 1.8895 1.3152 1.3152 0.9941 0.9941 0.7262 0.7262 0.8213 0.8213 0.6278 0.6278 0.4723 0.4723 0.5446 0.5446 0.3842 0.3842 0.3688 0.3688 0.3272 0.1264 0.3006 0.2880 0.2628 0.2494 0.2428 0.2307 0.2307 0.1957 0.1852 0.1815 0.1710 0.1511 0.1560 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.30092252 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402999.23591267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50365366 PAW double counting = 61852.91522333 -60231.39181963 entropy T*S EENTRO = 0.00213643 eigenvalues EBANDS = -2302.27774080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43488245 eV energy without entropy = -416.43701888 energy(sigma->0) = -416.43559459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12845 total energy-change (2. order) :-0.5673014E-01 (-0.1213941E-02) number of electron 674.0000009 magnetization 1.0016642 augmentation part 200.0343732 magnetization 0.6303497 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.574126 electrons x Angstroem Tr[quadrupol] -14410.626175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009643 eV added-field ion interaction -23.657201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14372E+00 rms(broyden)= 0.14337E+00 rms(prec ) = 0.16314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 22.0077 2.7264 2.7264 2.1971 2.1971 1.9536 1.9536 1.9927 1.2504 1.2504 1.0964 1.0964 0.8736 0.8736 0.7262 0.7262 0.6675 0.6675 0.4723 0.4723 0.5299 0.5299 0.5186 0.3842 0.3842 0.3596 0.3596 0.1264 0.3233 0.2994 0.2868 0.2626 0.2495 0.2411 0.2305 0.2309 0.1957 0.1852 0.1815 0.1710 0.1511 0.1560 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.98542660 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402974.39095382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30212390 PAW double counting = 61869.75780827 -60248.39346364 entropy T*S EENTRO = -0.00184652 eigenvalues EBANDS = -2343.49936208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49161259 eV energy without entropy = -416.48976607 energy(sigma->0) = -416.49099709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11793 total energy-change (2. order) :-0.3037647E-02 (-0.5974246E-03) number of electron 674.0000010 magnetization 1.1242802 augmentation part 200.1613322 magnetization 1.0649426 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.538532 electrons x Angstroem Tr[quadrupol] -14409.851735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008484 eV added-field ion interaction -25.404079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72783E-01 rms(broyden)= 0.72191E-01 rms(prec ) = 0.84595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2855 21.9657 3.6234 2.8187 2.8187 2.5123 1.9426 1.9426 1.3310 1.3310 1.2801 1.2801 1.1174 0.9226 0.9226 0.7262 0.7262 0.7161 0.7161 0.4722 0.4722 0.6030 0.5270 0.5270 0.3842 0.3842 0.3684 0.3684 0.1264 0.3184 0.3184 0.2911 0.2911 0.2621 0.2492 0.2381 0.2308 0.2308 0.1957 0.1852 0.1815 0.1710 0.1511 0.1560 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.23970764 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402955.79870176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20976791 PAW double counting = 61870.79107132 -60249.50565145 entropy T*S EENTRO = 0.00291912 eigenvalues EBANDS = -2360.18241773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49465024 eV energy without entropy = -416.49756936 energy(sigma->0) = -416.49562328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12592 total energy-change (2. order) :-0.1207075E+00 (-0.1088359E-02) number of electron 674.0000010 magnetization 0.8268074 augmentation part 200.1718117 magnetization 0.7072220 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.491097 electrons x Angstroem Tr[quadrupol] -14408.894081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007056 eV added-field ion interaction -21.701220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60595E-01 rms(broyden)= 0.60571E-01 rms(prec ) = 0.67439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 21.9862 3.6763 2.5445 2.5445 1.8812 1.8812 1.6255 1.3266 1.3266 0.9217 0.9217 0.8950 0.8950 0.4728 0.4728 0.5826 0.5826 0.6091 0.6091 0.4239 0.4239 0.4116 0.1094 0.3570 0.3407 0.3231 0.3231 0.2974 0.2889 0.1589 0.1716 0.1716 0.1660 0.1809 0.1865 0.1959 0.2304 0.2335 0.2505 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.94399492 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402930.69805752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02230609 PAW double counting = 61891.28589626 -60270.10184300 entropy T*S EENTRO = 0.00061985 eigenvalues EBANDS = -2388.81692909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61535778 eV energy without entropy = -416.61597763 energy(sigma->0) = -416.61556440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11602 total energy-change (2. order) :-0.9733411E-01 (-0.5677368E-03) number of electron 674.0000010 magnetization 0.7626024 augmentation part 200.1747740 magnetization 0.7053687 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.480839 electrons x Angstroem Tr[quadrupol] -14408.971690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006764 eV added-field ion interaction -14.074715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41552E-01 rms(broyden)= 0.41545E-01 rms(prec ) = 0.44787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 22.2090 4.0090 2.6388 2.6388 1.8852 1.8852 1.9029 1.3744 1.3744 0.9182 0.9182 0.9569 0.9569 0.6941 0.6941 0.4706 0.4706 0.5682 0.5682 0.4536 0.4536 0.4240 0.4240 0.1090 0.3422 0.3422 0.3131 0.2984 0.2984 0.1590 0.1660 0.1726 0.1726 0.1812 0.1868 0.1959 0.2620 0.2493 0.2305 0.2337 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.57079189 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402924.96825337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96693855 PAW double counting = 61885.21442196 -60263.91668900 entropy T*S EENTRO = 0.00063923 eigenvalues EBANDS = -2402.32919586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71269189 eV energy without entropy = -416.71333112 energy(sigma->0) = -416.71290497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12194 total energy-change (2. order) :-0.9620046E-01 (-0.7414156E-03) number of electron 674.0000010 magnetization 0.5243707 augmentation part 200.1759114 magnetization 0.4484091 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.435276 electrons x Angstroem Tr[quadrupol] -14408.060781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005543 eV added-field ion interaction -15.338434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35285E-01 rms(broyden)= 0.35282E-01 rms(prec ) = 0.38333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 22.5484 4.2269 2.6648 2.6648 1.8823 1.8823 2.0945 1.3619 1.3619 1.0034 1.0034 0.9162 0.9162 0.8336 0.4706 0.4706 0.5725 0.5725 0.6396 0.6396 0.4812 0.4125 0.4125 0.4069 0.1099 0.3429 0.3188 0.3102 0.3102 0.2915 0.1592 0.1660 0.1717 0.1717 0.1814 0.1868 0.1959 0.2585 0.2305 0.2335 0.2489 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.30829390 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402909.02136509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87836731 PAW double counting = 61889.88236617 -60268.55109607 entropy T*S EENTRO = 0.00061877 eigenvalues EBANDS = -2417.05473206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80889235 eV energy without entropy = -416.80951113 energy(sigma->0) = -416.80909861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11840 total energy-change (2. order) :-0.5397523E-01 (-0.4947854E-03) number of electron 674.0000010 magnetization 0.2228650 augmentation part 200.1836659 magnetization 0.1684186 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.399677 electrons x Angstroem Tr[quadrupol] -14407.465141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004673 eV added-field ion interaction -14.083980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29848E-01 rms(broyden)= 0.29846E-01 rms(prec ) = 0.36169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 22.8609 4.6403 2.6718 2.4900 2.4900 1.8774 1.8774 1.6655 1.2677 1.2677 0.9186 0.9186 0.9589 0.9589 0.7094 0.7094 0.4721 0.4721 0.5652 0.5652 0.4419 0.4419 0.4310 0.4310 0.1109 0.3506 0.3506 0.3189 0.2994 0.2994 0.2903 0.1593 0.1660 0.1714 0.1714 0.1960 0.1818 0.1869 0.2305 0.2335 0.2541 0.2482 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.56361799 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402896.29142054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82649769 PAW double counting = 61889.06950789 -60267.71901898 entropy T*S EENTRO = 0.00069247 eigenvalues EBANDS = -2431.06139881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86286758 eV energy without entropy = -416.86356005 energy(sigma->0) = -416.86309841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11904 total energy-change (2. order) :-0.4645162E-01 (-0.4139530E-03) number of electron 674.0000010 magnetization 0.1114221 augmentation part 200.1914085 magnetization 0.1000069 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.374404 electrons x Angstroem Tr[quadrupol] -14406.925411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004101 eV added-field ion interaction -13.193409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24201E-01 rms(broyden)= 0.24200E-01 rms(prec ) = 0.30617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 22.9951 5.8013 3.0394 2.4657 2.4657 1.8746 1.8746 1.7304 1.3029 1.3029 0.9193 0.9193 0.9671 0.9671 0.7530 0.7530 0.4734 0.4734 0.5510 0.5510 0.5194 0.5194 0.4474 0.4474 0.3980 0.1147 0.3482 0.3309 0.1593 0.1713 0.1713 0.1660 0.1839 0.1902 0.1965 0.3004 0.3004 0.2971 0.2841 0.2301 0.2350 0.2513 0.2467 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.45476102 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402884.95074950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77456448 PAW double counting = 61887.27478697 -60265.92387785 entropy T*S EENTRO = 0.00062285 eigenvalues EBANDS = -2443.28808187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90931920 eV energy without entropy = -416.90994205 energy(sigma->0) = -416.90952682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.3522042E-01 (-0.1899282E-03) number of electron 674.0000010 magnetization -0.1134835 augmentation part 200.1922141 magnetization -0.1156414 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.364443 electrons x Angstroem Tr[quadrupol] -14406.545577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003886 eV added-field ion interaction -12.842372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19174E-01 rms(broyden)= 0.19173E-01 rms(prec ) = 0.21582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2259 18.3041 5.1689 2.4909 1.9163 1.9163 1.8540 1.8540 1.6744 1.1115 1.1115 0.8201 0.8201 0.7330 0.6994 0.6994 0.6234 0.6234 0.4991 0.4991 0.4980 0.4980 0.1049 0.3809 0.3597 0.3348 0.3348 0.1593 0.1660 0.1712 0.1712 0.1827 0.1975 0.2083 0.2907 0.2907 0.2889 0.2550 0.2362 0.2411 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.80601294 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402877.88363576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72992818 PAW double counting = 61887.99773123 -60266.65999940 entropy T*S EENTRO = 0.00067173 eigenvalues EBANDS = -2450.68390323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94453962 eV energy without entropy = -416.94521134 energy(sigma->0) = -416.94476353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) :-0.4178967E-01 (-0.1261758E-03) number of electron 674.0000010 magnetization -0.0898156 augmentation part 200.1919891 magnetization -0.0558113 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.374669 electrons x Angstroem Tr[quadrupol] -14406.468869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004107 eV added-field ion interaction -12.084859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20627E-01 rms(broyden)= 0.20626E-01 rms(prec ) = 0.23497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2347 18.9429 5.4351 2.4971 2.0614 2.0614 1.7930 1.7930 1.6108 1.0601 1.0601 0.8160 0.8160 0.7732 0.7634 0.7634 0.6222 0.6222 0.5136 0.5136 0.5567 0.5398 0.0923 0.4140 0.3895 0.3680 0.3381 0.1595 0.1595 0.1658 0.1695 0.1856 0.1973 0.2069 0.3209 0.2927 0.2852 0.2852 0.2362 0.2416 0.2509 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.56330544 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402875.09835403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66538212 PAW double counting = 61886.68845925 -60265.36835114 entropy T*S EENTRO = 0.00063023 eigenvalues EBANDS = -2454.18605587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98632929 eV energy without entropy = -416.98695952 energy(sigma->0) = -416.98653936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10527 total energy-change (2. order) :-0.2955970E-01 (-0.3633205E-04) number of electron 674.0000010 magnetization -0.0469518 augmentation part 200.1893968 magnetization -0.0181793 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.374510 electrons x Angstroem Tr[quadrupol] -14405.584262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004103 eV added-field ion interaction -27.723261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13840E-01 rms(broyden)= 0.13840E-01 rms(prec ) = 0.15670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 19.5401 6.1759 2.4875 2.2279 2.2279 1.7576 1.6190 1.6190 1.1237 1.1237 0.9208 0.9208 1.0527 0.6332 0.6332 0.7389 0.7389 0.6624 0.5214 0.5214 0.5470 0.5470 0.0928 0.3788 0.3788 0.3536 0.1592 0.1592 0.1659 0.1699 0.1827 0.1972 0.2082 0.3336 0.3305 0.2923 0.2854 0.2854 0.2362 0.2400 0.2511 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.92490664 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402874.26784247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63255282 PAW double counting = 61887.62116090 -60266.30670175 entropy T*S EENTRO = 0.00059973 eigenvalues EBANDS = -2439.36921956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01588899 eV energy without entropy = -417.01648872 energy(sigma->0) = -417.01608890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.3933953E-01 (-0.4847476E-04) number of electron 674.0000010 magnetization -0.0336413 augmentation part 200.1858574 magnetization -0.0161774 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.380978 electrons x Angstroem Tr[quadrupol] -14405.936755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004246 eV added-field ion interaction -20.245194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10247E-01 rms(broyden)= 0.10246E-01 rms(prec ) = 0.12951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 20.2496 6.4150 2.2318 2.2318 2.5006 2.0901 1.6334 1.6334 1.0999 1.0999 1.1395 0.9199 0.9199 0.6436 0.6436 0.7679 0.7679 0.6605 0.6605 0.5028 0.5028 0.5196 0.0927 0.4031 0.4031 0.3673 0.3432 0.3432 0.1591 0.1591 0.1698 0.1659 0.1830 0.1971 0.2083 0.3223 0.2934 0.2843 0.2843 0.2363 0.2395 0.2513 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.40283113 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402874.53703575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59543883 PAW double counting = 61887.82075113 -60266.51091479 entropy T*S EENTRO = 0.00055448 eigenvalues EBANDS = -2446.57550827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05522852 eV energy without entropy = -417.05578300 energy(sigma->0) = -417.05541335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10405 total energy-change (2. order) :-0.1867436E-01 (-0.1589768E-04) number of electron 674.0000010 magnetization -0.0530886 augmentation part 200.1836347 magnetization -0.0405022 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.388064 electrons x Angstroem Tr[quadrupol] -14406.173254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004406 eV added-field ion interaction -15.990425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11563E-01 rms(broyden)= 0.11563E-01 rms(prec ) = 0.15913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 21.0524 6.4212 2.2034 2.2034 2.4894 2.2859 1.5956 1.5956 1.1497 1.1497 1.1858 0.9137 0.9137 0.7909 0.7909 0.6364 0.6364 0.6961 0.6961 0.5129 0.5129 0.5282 0.5282 0.0883 0.4059 0.3699 0.3699 0.1583 0.1583 0.1696 0.1659 0.1839 0.1970 0.2075 0.3304 0.3304 0.2950 0.2950 0.2363 0.2396 0.2512 0.2471 0.2839 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.65744075 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402875.51365077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58237756 PAW double counting = 61887.74468598 -60266.43550350 entropy T*S EENTRO = 0.00049562 eigenvalues EBANDS = -2449.85840323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07390288 eV energy without entropy = -417.07439850 energy(sigma->0) = -417.07406809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8656 total energy-change (2. order) :-0.4577899E-02 (-0.5357557E-05) number of electron 674.0000010 magnetization -0.0746851 augmentation part 200.1833298 magnetization -0.0583430 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.392526 electrons x Angstroem Tr[quadrupol] -14406.274282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004507 eV added-field ion interaction -15.003117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96360E-02 rms(broyden)= 0.96359E-02 rms(prec ) = 0.13394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0589 13.1839 3.1994 2.4311 1.9685 1.9685 1.7520 1.7520 1.7860 1.2835 1.2835 0.9320 0.7390 0.7390 0.5680 0.5680 0.6491 0.6491 0.6177 0.6177 0.4998 0.4998 0.0880 0.3745 0.3745 0.1412 0.3499 0.3312 0.3312 0.1635 0.1661 0.1703 0.1759 0.2005 0.2910 0.2910 0.2357 0.2421 0.2421 0.2514 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.64464648 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402876.59621011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58085408 PAW double counting = 61887.44549126 -60266.13783600 entropy T*S EENTRO = 0.00053603 eigenvalues EBANDS = -2449.76461723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07848078 eV energy without entropy = -417.07901681 energy(sigma->0) = -417.07865946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7789 total energy-change (2. order) :-0.9060885E-03 (-0.3236808E-05) number of electron 674.0000010 magnetization -0.0293440 augmentation part 200.1838958 magnetization -0.0095884 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.395217 electrons x Angstroem Tr[quadrupol] -14406.382091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004570 eV added-field ion interaction -13.926812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69022E-02 rms(broyden)= 0.69021E-02 rms(prec ) = 0.88214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 13.1738 3.9771 2.5327 2.1631 2.1631 2.0751 1.6284 1.6284 1.2928 1.2928 1.0713 0.7483 0.7483 0.5518 0.5518 0.6631 0.6631 0.6249 0.6249 0.5289 0.5289 0.0898 0.4239 0.1386 0.3740 0.3654 0.3408 0.3245 0.3245 0.1621 0.1660 0.1707 0.1780 0.2010 0.2849 0.2849 0.2361 0.2397 0.2397 0.2501 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.72088907 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402877.55111335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57992045 PAW double counting = 61886.99908116 -60265.69477820 entropy T*S EENTRO = 0.00052371 eigenvalues EBANDS = -2449.88256442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07938687 eV energy without entropy = -417.07991058 energy(sigma->0) = -417.07956144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9506 total energy-change (2. order) :-0.8183054E-02 (-0.1154921E-04) number of electron 674.0000010 magnetization 0.0039088 augmentation part 200.1817426 magnetization 0.0132435 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.400204 electrons x Angstroem Tr[quadrupol] -14406.464407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004686 eV added-field ion interaction -12.908500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48017E-02 rms(broyden)= 0.48015E-02 rms(prec ) = 0.62254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 13.2152 5.4679 2.5358 2.2586 2.2586 2.0708 1.5332 1.5332 1.2921 1.2921 1.2166 0.9213 0.7303 0.7303 0.5666 0.5666 0.6309 0.6309 0.6404 0.6404 0.5234 0.1017 0.4180 0.1400 0.3682 0.3635 0.3453 0.3263 0.3263 0.1625 0.1660 0.1708 0.1801 0.2010 0.2838 0.2838 0.2314 0.2314 0.2604 0.2501 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.73908498 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402878.71365184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57574603 PAW double counting = 61886.89190302 -60265.58726124 entropy T*S EENTRO = 0.00052355 eigenvalues EBANDS = -2449.74256913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08756992 eV energy without entropy = -417.08809347 energy(sigma->0) = -417.08774444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9431 total energy-change (2. order) :-0.4741720E-02 (-0.1076875E-04) number of electron 674.0000010 magnetization -0.0038357 augmentation part 200.1808616 magnetization -0.0035538 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.403079 electrons x Angstroem Tr[quadrupol] -14406.517723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004753 eV added-field ion interaction -11.798611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33119E-02 rms(broyden)= 0.33116E-02 rms(prec ) = 0.43705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1293 13.1828 6.6989 2.5391 2.1626 2.1626 2.1014 1.5953 1.5953 1.3572 1.2616 1.2616 1.0855 0.7398 0.7398 0.5445 0.5445 0.6591 0.6591 0.6421 0.6421 0.5503 0.5503 0.4294 0.1073 0.1402 0.3673 0.3602 0.3399 0.3265 0.3265 0.1627 0.1660 0.1707 0.1800 0.2028 0.2090 0.2851 0.2851 0.2345 0.2432 0.2432 0.2497 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.84890672 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402879.08717117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57257369 PAW double counting = 61886.48142761 -60265.17405702 entropy T*S EENTRO = 0.00050764 eigenvalues EBANDS = -2450.48315382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09231164 eV energy without entropy = -417.09281928 energy(sigma->0) = -417.09248086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7600 total energy-change (2. order) :-0.1427361E-02 (-0.2863149E-05) number of electron 674.0000010 magnetization -0.0070929 augmentation part 200.1810809 magnetization -0.0054312 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.404864 electrons x Angstroem Tr[quadrupol] -14406.526891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004795 eV added-field ion interaction -11.850855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23509E-02 rms(broyden)= 0.23507E-02 rms(prec ) = 0.31376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 13.1483 7.8309 2.5364 2.1755 2.1755 2.1018 1.5628 1.5628 1.6257 1.2932 1.2932 1.1602 0.7431 0.7431 0.5361 0.5361 0.6549 0.6549 0.6683 0.6683 0.6780 0.5105 0.4989 0.1057 0.3743 0.3743 0.1409 0.3539 0.3388 0.3264 0.3264 0.1628 0.1660 0.1707 0.1797 0.1993 0.2105 0.2849 0.2849 0.2328 0.2432 0.2432 0.2531 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.79662054 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402879.41491190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57233114 PAW double counting = 61885.97611407 -60264.66866086 entropy T*S EENTRO = 0.00051105 eigenvalues EBANDS = -2450.10439774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09373900 eV energy without entropy = -417.09425005 energy(sigma->0) = -417.09390935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7006 total energy-change (2. order) :-0.7528510E-03 (-0.1437461E-05) number of electron 674.0000010 magnetization -0.0066280 augmentation part 200.1814465 magnetization -0.0047689 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.405581 electrons x Angstroem Tr[quadrupol] -14406.594468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004812 eV added-field ion interaction -10.661733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13846E-02 rms(broyden)= 0.13842E-02 rms(prec ) = 0.16162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 12.4885 7.2022 2.1225 2.1225 2.2296 2.0476 1.4629 1.4629 1.2705 1.2705 1.1245 0.5317 0.5317 0.8417 0.7704 0.7704 0.6935 0.6935 0.6303 0.5230 0.5230 0.0877 0.1083 0.4124 0.3732 0.3611 0.1610 0.1660 0.1742 0.1902 0.3209 0.3209 0.2119 0.2807 0.2752 0.2331 0.2523 0.2429 0.2429 0.3071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.98572596 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402879.58176650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57203904 PAW double counting = 61885.56545684 -60264.25719556 entropy T*S EENTRO = 0.00051714 eigenvalues EBANDS = -2451.12792348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09449185 eV energy without entropy = -417.09500899 energy(sigma->0) = -417.09466423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5708 total energy-change (2. order) :-0.3871751E-03 (-0.4632453E-06) number of electron 674.0000010 magnetization 0.0025171 augmentation part 200.1816063 magnetization 0.0042620 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.405850 electrons x Angstroem Tr[quadrupol] -14406.718310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004819 eV added-field ion interaction -8.247004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11955E-02 rms(broyden)= 0.11951E-02 rms(prec ) = 0.13498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 12.5455 7.7416 2.2408 2.2408 2.0625 2.0625 1.4912 1.4912 1.2475 1.2475 1.0995 1.0995 0.5311 0.5311 0.6881 0.6881 0.7435 0.7435 0.6537 0.5924 0.4664 0.4664 0.0887 0.1025 0.3818 0.3818 0.3595 0.1610 0.1660 0.1751 0.1899 0.3208 0.3208 0.2100 0.2784 0.2784 0.2311 0.2549 0.2506 0.2421 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.40044812 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402879.60770960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57165937 PAW double counting = 61885.47610442 -60264.16761196 entropy T*S EENTRO = 0.00052690 eigenvalues EBANDS = -2453.51695099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09487903 eV energy without entropy = -417.09540593 energy(sigma->0) = -417.09505466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5779 total energy-change (2. order) :-0.3701303E-03 (-0.3622377E-06) number of electron 674.0000010 magnetization 0.0000510 augmentation part 200.1815025 magnetization -0.0004913 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.406039 electrons x Angstroem Tr[quadrupol] -14406.780128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004823 eV added-field ion interaction -7.039390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10010E-02 rms(broyden)= 0.10004E-02 rms(prec ) = 0.10804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 12.6937 7.8101 2.3028 2.3028 2.0856 2.0856 1.4646 1.4646 1.2754 1.2754 1.1722 1.1722 0.5438 0.5438 0.7811 0.7040 0.7040 0.7017 0.7017 0.6407 0.5112 0.5112 0.0869 0.1002 0.4096 0.3800 0.3575 0.1610 0.1660 0.1742 0.1900 0.3247 0.3247 0.3056 0.2043 0.2158 0.2778 0.2778 0.2535 0.2395 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.60805800 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402879.68131397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57144377 PAW double counting = 61885.44602657 -60264.13705044 entropy T*S EENTRO = 0.00052716 eigenvalues EBANDS = -2454.65159495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09524916 eV energy without entropy = -417.09577632 energy(sigma->0) = -417.09542488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4249 total energy-change (2. order) :-0.2698661E-03 (-0.1836187E-06) number of electron 674.0000010 magnetization 0.0006699 augmentation part 200.1815388 magnetization 0.0006151 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.406477 electrons x Angstroem Tr[quadrupol] -14406.722243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004834 eV added-field ion interaction -8.259751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82400E-03 rms(broyden)= 0.82337E-03 rms(prec ) = 0.92144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 12.6917 7.9285 2.5736 2.1352 2.1352 2.2640 1.4683 1.4683 1.2865 1.2865 1.3435 1.1617 0.5427 0.5427 0.7872 0.7061 0.7061 0.7374 0.7374 0.6387 0.5323 0.5323 0.4377 0.0868 0.1128 0.3754 0.3617 0.3518 0.1612 0.1661 0.1727 0.1811 0.1932 0.2126 0.3232 0.3178 0.2894 0.2772 0.2772 0.2535 0.2396 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.38768625 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402879.77269723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57116703 PAW double counting = 61885.35343990 -60264.04448808 entropy T*S EENTRO = 0.00052583 eigenvalues EBANDS = -2453.33980743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09551903 eV energy without entropy = -417.09604485 energy(sigma->0) = -417.09569430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4754 total energy-change (2. order) :-0.2025144E-03 (-0.1845737E-06) number of electron 674.0000010 magnetization 0.0001471 augmentation part 200.1815560 magnetization -0.0000747 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.407166 electrons x Angstroem Tr[quadrupol] -14406.295388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004850 eV added-field ion interaction -16.777545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73575E-03 rms(broyden)= 0.73503E-03 rms(prec ) = 0.91523E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1626 13.0146 7.7891 3.1003 2.1897 2.1897 2.2421 1.4725 1.4725 1.6388 1.2904 1.2904 1.1348 0.5442 0.5442 0.7066 0.7066 0.7894 0.7295 0.7295 0.7433 0.6741 0.5003 0.5003 0.0822 0.1248 0.3899 0.3778 0.3607 0.1608 0.1661 0.1707 0.1822 0.1822 0.3235 0.3235 0.3121 0.2058 0.2805 0.2805 0.2641 0.2536 0.2376 0.2419 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.86987602 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402879.88099210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57116833 PAW double counting = 61885.29285173 -60263.98380789 entropy T*S EENTRO = 0.00052507 eigenvalues EBANDS = -2444.71399741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09572154 eV energy without entropy = -417.09624661 energy(sigma->0) = -417.09589656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4550 total energy-change (2. order) :-0.1397961E-03 (-0.1663239E-06) number of electron 674.0000010 magnetization -0.0016554 augmentation part 200.1815470 magnetization -0.0018810 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.407707 electrons x Angstroem Tr[quadrupol] -14406.176062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004863 eV added-field ion interaction -19.232680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61164E-03 rms(broyden)= 0.61079E-03 rms(prec ) = 0.75579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 8.8370 9.2431 3.8218 2.2647 2.2647 1.8574 1.3952 1.1808 1.1808 1.2022 0.9512 0.9512 0.5165 0.5165 0.8666 0.7601 0.6168 0.6168 0.5912 0.0751 0.5028 0.5028 0.1296 0.3783 0.3783 0.1591 0.1659 0.1782 0.3619 0.3142 0.3142 0.1992 0.2165 0.2861 0.2861 0.2748 0.2400 0.2431 0.2540 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.41472771 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402879.99840730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57120123 PAW double counting = 61885.28095366 -60263.97191950 entropy T*S EENTRO = 0.00052510 eigenvalues EBANDS = -2442.14159694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09586134 eV energy without entropy = -417.09638644 energy(sigma->0) = -417.09603637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3875 total energy-change (2. order) :-0.5232346E-04 (-0.1030122E-06) number of electron 674.0000010 magnetization 0.0005635 augmentation part 200.1815700 magnetization 0.0007238 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.407889 electrons x Angstroem Tr[quadrupol] -14406.115263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004867 eV added-field ion interaction -20.458285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55917E-03 rms(broyden)= 0.55824E-03 rms(prec ) = 0.68738E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 9.2130 9.2130 4.1203 2.2500 2.2500 1.9253 1.3673 1.2974 1.2974 1.0985 1.0580 1.0580 0.5177 0.5177 0.8467 0.7843 0.6546 0.5981 0.5446 0.5446 0.5515 0.0737 0.1207 0.4443 0.3754 0.3754 0.1591 0.1659 0.1704 0.3501 0.3113 0.3113 0.1980 0.2165 0.2849 0.2849 0.2748 0.2402 0.2424 0.2515 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.18911902 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402880.03109103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57125476 PAW double counting = 61885.30498605 -60263.99598629 entropy T*S EENTRO = 0.00052614 eigenvalues EBANDS = -2440.88337701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09591366 eV energy without entropy = -417.09643980 energy(sigma->0) = -417.09608904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3353 total energy-change (2. order) :-0.1406817E-04 (-0.5288214E-07) number of electron 674.0000010 magnetization 0.0006053 augmentation part 200.1815675 magnetization 0.0003131 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.407834 electrons x Angstroem Tr[quadrupol] -14406.114387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004866 eV added-field ion interaction -20.455489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51420E-03 rms(broyden)= 0.51319E-03 rms(prec ) = 0.61773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1428 9.3036 9.3036 4.1867 2.1557 2.1557 1.8706 1.8706 1.7406 1.2815 1.0049 1.0049 0.9840 0.9253 0.5020 0.5020 0.7666 0.6418 0.6418 0.6414 0.5927 0.4713 0.4713 0.0819 0.1006 0.3762 0.3762 0.1587 0.1659 0.1705 0.3613 0.1981 0.3127 0.3127 0.3156 0.2224 0.2847 0.2847 0.2746 0.2508 0.2508 0.2386 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.19191642 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402880.03159327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57143295 PAW double counting = 61885.36194928 -60264.05290569 entropy T*S EENTRO = 0.00052675 eigenvalues EBANDS = -2440.88590887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09592773 eV energy without entropy = -417.09645448 energy(sigma->0) = -417.09610331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3177 total energy-change (2. order) :-0.1335269E-05 (-0.3933152E-07) number of electron 674.0000010 magnetization 0.0006053 augmentation part 200.1815675 magnetization 0.0003131 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.407685 electrons x Angstroem Tr[quadrupol] -14406.112587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004862 eV added-field ion interaction -20.448028 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.19938041 Ewald energy TEWEN = 352892.79802139 -Hartree energ DENC = -402879.99848900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57154189 PAW double counting = 61885.39397549 -60264.08492688 entropy T*S EENTRO = 0.00052682 eigenvalues EBANDS = -2440.92659250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09592906 eV energy without entropy = -417.09645588 energy(sigma->0) = -417.09610467 -------------------------------------------------------------------------------------------------------- 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 -73.6865 2 -73.6736 3 -73.6874 4 -73.6781 5 -73.6891 6 -73.6827 7 -73.6875 8 -73.6825 9 -73.6831 10 -73.6781 11 -73.6826 12 -73.6753 13 -73.6796 14 -73.6649 15 -73.6867 16 -73.6827 17 -74.1980 18 -74.2098 19 -74.2023 20 -74.1961 21 -74.1883 22 -74.2007 23 -74.2000 24 -74.2139 25 -74.2054 26 -74.1999 27 -74.1934 28 -74.1961 29 -74.2030 30 -74.2029 31 -74.1923 32 -74.2179 33 -74.2543 34 -74.1903 35 -74.2270 36 -74.2045 37 -74.1808 38 -74.1887 39 -74.1937 40 -74.1894 41 -74.2069 42 -74.1991 43 -74.2055 44 -74.2002 45 -74.1886 46 -74.2008 47 -74.2144 48 -74.1880 49 -73.8906 50 -73.6397 51 -73.7136 52 -73.6553 53 -73.7107 54 -73.6825 55 -73.7026 56 -73.6993 57 -73.6729 58 -73.6908 59 -73.6893 60 -73.6814 61 -73.7185 62 -73.6958 63 -73.6926 64 -73.6945 65 -40.8543 66 -40.2483 67 -39.7142 68 -39.8046 69 -77.4413 70 -76.1692 71 -77.1873 72 -77.3680 73 -95.3576 E-fermi : -0.0317 XC(G=0): -5.1513 alpha+bet : -5.4141 Fermi 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-0.00000 351 0.2773 -0.00000 352 0.3144 -0.00000 353 0.3894 -0.00000 354 0.4023 -0.00000 355 0.5451 -0.00000 356 0.5476 -0.00000 357 0.5544 -0.00000 358 0.5799 -0.00000 359 0.5804 -0.00000 360 0.5814 -0.00000 361 0.6524 -0.00000 362 0.9114 -0.00000 363 0.9147 -0.00000 364 0.9551 -0.00000 365 2.0304 0.00000 366 2.0329 0.00000 367 2.0339 0.00000 368 2.0346 0.00000 369 2.0384 0.00000 370 2.0397 0.00000 371 2.2630 0.00000 372 2.3073 0.00000 373 2.3182 0.00000 374 2.3413 0.00000 375 2.3531 0.00000 376 2.3627 0.00000 377 2.3735 0.00000 378 2.3974 0.00000 379 2.4946 0.00000 380 2.5552 0.00000 381 2.5675 0.00000 382 2.5727 0.00000 383 2.5759 0.00000 384 2.6027 0.00000 385 2.6219 0.00000 386 2.7013 0.00000 387 2.7127 0.00000 388 2.7196 0.00000 389 3.0435 0.00000 390 3.0502 0.00000 391 3.0580 0.00000 392 3.6319 0.00000 393 3.6589 0.00000 394 3.6765 0.00000 395 3.6844 0.00000 396 3.7261 0.00000 397 3.7770 0.00000 398 4.2014 0.00000 399 4.4801 0.00000 400 4.5058 0.00000 401 4.6073 0.00000 402 4.6164 0.00000 403 4.6422 0.00000 404 4.7647 0.00000 405 4.7872 0.00000 406 5.2044 0.00000 407 5.3630 0.00000 408 5.4238 0.00000 409 5.5133 0.00000 410 5.5260 0.00000 411 5.5423 0.00000 412 5.5507 0.00000 413 5.5971 0.00000 414 5.6353 0.00000 415 5.8224 0.00000 416 5.8440 0.00000 417 5.9530 0.00000 418 5.9909 0.00000 419 6.0307 0.00000 420 6.0391 0.00000 421 6.0831 0.00000 422 6.0971 0.00000 423 6.1780 0.00000 424 6.2498 0.00000 425 6.3445 0.00000 426 6.3741 0.00000 427 6.4927 0.00000 428 6.5166 0.00000 429 6.5545 0.00000 430 6.6160 0.00000 431 6.6584 0.00000 432 6.6726 0.00000 433 6.7847 0.00000 434 6.8169 0.00000 435 6.8213 0.00000 436 6.9376 0.00000 437 6.9867 0.00000 438 7.1725 0.00000 439 7.2250 0.00000 440 7.2608 0.00000 441 7.2842 0.00000 442 7.2936 0.00000 443 7.3292 0.00000 444 7.3563 0.00000 445 7.3992 0.00000 446 7.4257 0.00000 447 7.4584 0.00000 448 10.5955 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0991 1.00000 2 -21.9159 1.00000 3 -21.6650 1.00000 4 -20.6651 1.00000 5 -10.9909 1.00000 6 -9.5061 1.00000 7 -9.3893 1.00000 8 -8.7140 1.00000 9 -8.5647 1.00000 10 -8.1065 1.00000 11 -8.1006 1.00000 12 -8.0362 1.00000 13 -7.6371 1.00000 14 -7.3947 1.00000 15 -7.3173 1.00000 16 -7.2408 1.00000 17 -7.2130 1.00000 18 -7.2121 1.00000 19 -7.0844 1.00000 20 -6.9265 1.00000 21 -6.8910 1.00000 22 -6.8802 1.00000 23 -6.8744 1.00000 24 -6.8638 1.00000 25 -6.7293 1.00000 26 -6.6966 1.00000 27 -6.6537 1.00000 28 -6.6294 1.00000 29 -6.5381 1.00000 30 -6.5370 1.00000 31 -6.4974 1.00000 32 -6.4737 1.00000 33 -6.4663 1.00000 34 -6.3687 1.00000 35 -6.3578 1.00000 36 -6.3338 1.00000 37 -6.2587 1.00000 38 -6.2514 1.00000 39 -6.2450 1.00000 40 -6.1467 1.00000 41 -6.1363 1.00000 42 -6.1352 1.00000 43 -6.1105 1.00000 44 -6.1090 1.00000 45 -5.9996 1.00000 46 -5.9968 1.00000 47 -5.9840 1.00000 48 -5.9438 1.00000 49 -5.9010 1.00000 50 -5.8923 1.00000 51 -5.8267 1.00000 52 -5.8248 1.00000 53 -5.8009 1.00000 54 -5.7950 1.00000 55 -5.7761 1.00000 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| W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71916 E6 (eV) : -19.9436 E8 (eV) : -17.7756 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388588.57842387803.58777************ -412.45384 -34.61737 78.40855 Hartree398854.25598398222.84822************ -249.13133 -22.24834 101.88947 E(xc) -2990.58738 -2991.11832 -3010.40803 -0.56508 -0.02625 -0.11005 Local ************************805501.55907 637.54460 61.25314 -175.95981 n-local 307.23627 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-.747E+02 0.301E+03 -.567E+01 0.576E+01 -.140E+01 0.379E-03 -.211E-03 -.292E-02 -.516E+02 -.771E+02 -.295E+03 0.545E+02 0.821E+02 0.295E+03 -.365E+01 -.576E+01 0.753E+00 0.246E-03 0.670E-03 -.217E-02 -.432E+02 0.218E+02 -.306E+03 0.509E+02 -.241E+02 0.306E+03 -.772E+01 0.236E+01 -.631E+00 -.953E-03 0.257E-03 -.204E-02 0.171E+02 -.935E+02 -.311E+03 -.173E+02 0.101E+03 0.311E+03 0.192E-01 -.792E+01 -.255E+00 -.571E-03 0.392E-03 -.130E-02 0.184E+01 0.218E+01 -.176E+04 -.408E+02 -.263E+01 0.176E+04 0.393E+02 0.113E+01 -.718E+00 -.491E-04 0.204E-02 -.170E-01 0.172E+03 0.141E+02 -.184E+04 -.209E+03 -.407E+02 0.184E+04 0.365E+02 0.268E+02 0.120E+01 -.444E-02 0.127E-02 -.874E-02 -.306E+03 0.633E+02 -.155E+04 0.352E+03 -.671E+02 0.153E+04 -.460E+02 0.427E+01 0.140E+02 0.141E-01 -.699E-03 -.718E-02 0.160E+03 -.221E+03 -.156E+04 -.191E+03 0.263E+03 0.157E+04 0.316E+02 -.406E+02 -.351E+00 -.850E-02 0.123E-01 -.200E-02 0.576E+02 0.216E+03 -.162E+04 -.623E+02 -.223E+03 0.162E+04 0.531E+01 0.608E+01 -.339E+01 -.759E-03 -.227E-02 -.903E-03 ----------------------------------------------------------------------------------------------- -.502E+02 0.707E+01 -.894E+01 -.284E-12 -.171E-12 0.100E-10 0.502E+02 -.708E+01 0.935E+01 -.489E-03 0.136E-01 -.399E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00945 6.36958 0.02022 0.004727 0.002004 -0.010759 9.62489 8.76944 0.01276 0.003612 -0.002908 -0.001945 8.24119 6.37056 0.02190 -0.001931 -0.003617 -0.027667 6.85294 8.77028 0.01900 -0.001131 0.003461 -0.016613 12.39695 3.96736 0.02267 -0.000718 0.000436 -0.009410 11.01294 1.56676 0.02757 0.000507 -0.002307 -0.014862 9.62634 3.96846 0.02143 0.001193 -0.005704 -0.017884 2.69846 1.57012 0.02326 -0.000079 -0.003019 0.005545 15.16775 8.76980 0.02239 -0.004842 -0.002681 -0.019223 13.77948 6.36921 0.01809 0.001003 0.000026 -0.014901 12.39576 8.76820 0.01878 0.000115 -0.002421 -0.006941 5.46724 6.37031 0.01822 -0.008374 -0.004035 -0.033315 8.23955 1.56522 0.02416 -0.004175 -0.007395 -0.012321 6.85442 3.96677 0.01847 -0.002729 -0.003490 -0.016763 5.46570 1.56662 0.02599 0.008623 0.001140 0.006714 4.08054 3.96619 0.02355 0.002613 0.000250 -0.005911 12.39552 7.16526 2.31522 0.009384 0.001969 -0.006023 11.01162 4.76526 2.31610 0.025131 -0.006342 -0.033059 9.62775 7.16721 2.31666 0.004152 0.005204 -0.033587 13.78419 4.76410 2.31642 0.003314 0.005549 -0.023353 11.01209 9.56564 2.31679 0.006081 -0.001481 -0.002577 4.09150 2.36974 2.33402 0.005086 0.005297 -0.006920 8.24409 9.56929 2.31093 0.003973 0.026164 -0.025361 12.40727 2.36729 2.32397 0.014317 0.005168 -0.006520 8.24223 4.76260 2.31181 -0.004207 0.003483 -0.044337 6.85499 7.16635 2.30785 -0.008358 0.004302 -0.044638 5.47025 4.76340 2.30923 -0.000587 0.001170 -0.024263 15.16691 7.16422 2.30908 -0.000705 0.001670 -0.024550 9.62685 2.36466 2.31714 0.003789 -0.006705 -0.022436 13.78088 9.56774 2.32021 0.001089 -0.006999 -0.009258 6.85342 2.36609 2.32017 -0.001007 0.005510 -0.005209 16.55592 9.56839 2.31899 0.004040 0.001928 -0.013580 5.47651 3.16651 4.58930 0.002360 0.013147 0.037798 4.08029 5.56291 4.55472 -0.002226 0.006708 0.022996 2.70412 3.16259 4.59098 0.022818 0.012034 0.026841 12.39222 5.55827 4.56951 0.025033 -0.000118 0.014114 6.85237 0.76250 4.58255 0.004347 -0.001491 0.008783 11.01237 7.96307 4.57517 -0.000519 0.007313 0.019126 4.08270 0.76084 4.57876 0.014894 0.030378 0.024093 13.78462 7.97028 4.56716 0.003923 0.003187 0.012067 9.63153 5.55743 4.56929 0.013739 0.028692 -0.039373 8.24967 3.15270 4.56569 0.002830 0.015641 -0.045965 6.86329 5.56874 4.54575 0.008038 0.018510 -0.027389 11.02119 3.15261 4.56940 0.024682 -0.012317 -0.012923 8.23904 7.97824 4.55808 0.001747 0.025206 -0.020567 1.31539 0.76589 4.57964 0.001782 0.021278 0.010072 5.46814 7.97814 4.55845 0.009298 0.002669 -0.012202 9.62939 0.76392 4.58002 -0.002257 0.004128 0.007338 6.84845 3.95829 6.81207 0.019864 -0.001995 0.043260 5.46018 1.54053 6.88709 0.017069 0.041360 -0.009535 4.05468 3.97304 6.87735 0.031353 0.037077 0.038458 8.24383 1.54761 6.88302 -0.000176 0.026159 -0.045466 5.47510 6.39493 6.80170 0.002411 0.008065 -0.013142 15.16737 8.76504 6.88365 -0.000388 0.016001 -0.026746 13.76449 6.37600 6.84384 0.040094 0.000441 0.003273 12.39450 8.75998 6.88206 0.021132 0.021294 -0.007619 2.69437 1.55336 6.88788 0.004667 0.022499 0.002105 12.39180 3.95871 6.88387 0.016343 0.010997 -0.028183 11.01488 1.55447 6.88535 -0.001556 0.016420 -0.011372 9.65812 3.95330 6.84893 0.016860 0.036458 -0.092436 9.63051 8.76659 6.88204 -0.001796 0.014243 -0.025341 8.27317 6.40086 6.82730 -0.010240 -0.019242 0.000470 6.85900 8.77090 6.88037 0.010521 0.009009 -0.041765 11.01593 6.36080 6.88390 0.000358 0.025178 -0.037484 8.14959 3.78221 9.24805 0.062825 -0.128138 -0.212618 8.02002 5.30948 8.96348 -0.755357 -0.790810 -0.094340 5.54687 4.71861 9.41211 -0.040693 0.028539 -0.045183 4.63016 5.96475 9.36254 -0.138342 -0.346911 -0.081249 7.46092 4.46060 9.08072 0.334296 0.678395 -0.067995 4.60323 4.97937 9.33428 0.008070 0.147452 0.262959 8.79258 3.92791 11.24832 -0.293839 0.464374 0.433950 6.59790 5.15353 11.69606 -0.152032 1.256823 0.027972 7.40943 3.98072 11.71420 0.614165 -1.764278 0.525143 ----------------------------------------------------------------------------------- total drift: 0.000357 -0.000432 0.003363 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8150907907 eV energy without entropy= -454.8156176104 energy(sigma->0) = -454.81526640 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.215 7.202 7.792 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 7.792 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 0.374 0.214 7.203 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.214 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 7.838 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 0.274 7.196 7.835 25 0.366 0.275 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 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 7.832 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.192 7.833 36 0.365 0.273 7.198 7.836 37 0.364 0.272 7.199 7.836 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.367 0.274 7.198 7.839 42 0.367 0.275 7.199 7.841 43 0.368 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 7.201 7.790 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 7.793 55 0.377 0.217 7.207 7.801 56 0.376 0.216 7.200 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 7.217 7.811 61 0.377 0.218 7.199 7.794 62 0.382 0.221 7.219 7.822 63 0.376 0.216 7.202 7.794 64 0.376 0.217 7.202 7.795 65 1.161 0.641 0.358 2.161 66 1.105 0.586 0.318 2.009 67 1.169 0.655 0.350 2.174 68 1.165 0.617 0.343 2.125 69 0.148 0.638 0.000 0.787 70 0.148 0.637 0.000 0.785 71 0.155 0.622 0.000 0.778 72 0.155 0.625 0.000 0.780 73 0.522 0.697 0.117 1.335 -------------------------------------------------- tot 29.43 21.36 462.35 513.14 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 -0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 -0.000 -0.000 0.000 0.000 26 -0.000 -0.000 0.000 0.000 27 -0.000 -0.000 0.000 0.000 28 -0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 -0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 -0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 0.000 0.000 0.000 55 -0.000 0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 0.000 0.000 0.000 58 -0.000 0.000 0.000 0.000 59 -0.000 0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 0.000 0.000 0.000 64 -0.000 0.000 0.000 0.000 65 -0.000 0.000 0.000 0.000 66 -0.000 0.000 0.000 0.000 67 -0.000 0.000 0.000 -0.000 68 0.000 0.000 0.000 0.000 69 -0.000 0.000 0.000 0.000 70 -0.000 0.000 -0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6342.534 User time (sec): 5294.805 System time (sec): 1047.729 Elapsed time (sec): 6345.477 Maximum memory used (kb): 213512. Average memory used (kb): N/A Minor page faults: 355807 Major page faults: 7 Voluntary context switches: 3297