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 2024.09.28 12:46:19 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 28 2.77 30 2.77 18 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 39 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 20 2.77 23 2.77 24 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 23 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77 42 2.77 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 39 2.77 44 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77 48 2.78 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.76 25 2.77 37 2.77 44 2.77 33 2.77 41 2.77 43 2.78 49 2.78 60 2.79 52 2.82 43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78 45 2.78 53 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 36 2.77 60 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 39 2.77 24 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 45 2.77 46 2.77 28 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 47 2.76 42 2.76 44 2.77 40 2.77 32 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.73 33 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 60 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 68 2.76 54 2.76 63 2.76 34 2.78 43 2.79 49 2.79 55 2.79 62 2.79 51 2.79 54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 61 2.77 52 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.25 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.82 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.540 0.404 0.320- 69 0.97 66 1.57 66 0.452 0.559 0.303- 69 1.00 65 1.57 62 2.25 49 2.73 67 0.251 0.502 0.327- 70 0.98 68 1.55 68 0.104 0.634 0.325- 70 0.98 67 1.55 53 2.76 69 0.445 0.481 0.317- 65 0.97 66 1.00 70 0.152 0.533 0.322- 68 0.98 67 0.98 71 0.598 0.386 0.382- 72 0.330 0.518 0.398- 73 0.474 0.406 0.408- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660947560 0.663126700 0.000623460 0.411155890 0.913058720 0.000457010 0.411111510 0.663148660 0.000528000 0.160874430 0.913187270 0.000688570 0.911021850 0.412934440 0.000677440 0.911317130 0.162767030 0.000965670 0.661232770 0.412903180 0.000656670 0.161216620 0.163164730 0.000803630 0.910920950 0.913064430 0.000827750 0.910676290 0.663184430 0.000494530 0.660986700 0.912913720 0.000684310 0.160853330 0.663135310 0.000386570 0.661207930 0.162634280 0.000833610 0.411271170 0.412775830 0.000542630 0.411146020 0.162867450 0.000957650 0.161115440 0.412810290 0.000652760 0.744574220 0.745963410 0.079764450 0.745037630 0.495730310 0.079618390 0.494693120 0.746319690 0.079544500 0.994691980 0.495954460 0.079507590 0.494814470 0.995876700 0.079917450 0.245206450 0.246458500 0.080185130 0.244727190 0.996683810 0.079553560 0.995403400 0.245995800 0.079953980 0.494923170 0.495826250 0.079320090 0.244446580 0.746149090 0.079286940 0.244798360 0.495792060 0.079339380 0.994550200 0.745852060 0.079510750 0.745038870 0.245585320 0.079747040 0.744489020 0.995942370 0.079977970 0.494677960 0.245983810 0.079911300 0.994802280 0.995860360 0.080065110 0.328633000 0.329268100 0.157846100 0.077926960 0.578847700 0.156714590 0.078610940 0.328956130 0.157801790 0.828184900 0.578483010 0.157298320 0.578040760 0.079028830 0.157868240 0.578062120 0.829183880 0.157635210 0.328035220 0.079532670 0.157796620 0.827888310 0.829657610 0.157420670 0.579029440 0.578901330 0.156841630 0.579241000 0.328506460 0.157016070 0.328497200 0.579422530 0.156349670 0.829720820 0.327729230 0.157298320 0.326970210 0.831315930 0.156674420 0.078213100 0.079430940 0.157825410 0.077874690 0.829674850 0.157293060 0.828447780 0.078946710 0.157835410 0.411708430 0.411906870 0.235236990 0.411648270 0.161142280 0.237172150 0.159365470 0.412749230 0.236334930 0.662042670 0.161637890 0.236794870 0.160921810 0.663990190 0.234599180 0.911118740 0.912485780 0.237051810 0.909696450 0.663281700 0.235617950 0.661331660 0.912383000 0.237041790 0.161364600 0.161812670 0.237177720 0.911217950 0.412083160 0.236785090 0.911760560 0.161814130 0.237175250 0.663941290 0.411921420 0.235397840 0.411376330 0.913089090 0.236820900 0.412026680 0.665711190 0.234302720 0.161470830 0.913027440 0.236786800 0.661691970 0.662633010 0.236736900 0.539673120 0.404153440 0.319604390 0.451526000 0.559153360 0.302885760 0.251264140 0.502063630 0.326582970 0.104432660 0.634368340 0.325204450 0.444921360 0.481456740 0.317479220 0.152109650 0.532707690 0.321931980 0.597736140 0.385892080 0.381642330 0.330421660 0.518472930 0.398385030 0.474088770 0.405845820 0.407532940 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66094756 0.66312670 0.00062346 0.41115589 0.91305872 0.00045701 0.41111151 0.66314866 0.00052800 0.16087443 0.91318727 0.00068857 0.91102185 0.41293444 0.00067744 0.91131713 0.16276703 0.00096567 0.66123277 0.41290318 0.00065667 0.16121662 0.16316473 0.00080363 0.91092095 0.91306443 0.00082775 0.91067629 0.66318443 0.00049453 0.66098670 0.91291372 0.00068431 0.16085333 0.66313531 0.00038657 0.66120793 0.16263428 0.00083361 0.41127117 0.41277583 0.00054263 0.41114602 0.16286745 0.00095765 0.16111544 0.41281029 0.00065276 0.74457422 0.74596341 0.07976445 0.74503763 0.49573031 0.07961839 0.49469312 0.74631969 0.07954450 0.99469198 0.49595446 0.07950759 0.49481447 0.99587670 0.07991745 0.24520645 0.24645850 0.08018513 0.24472719 0.99668381 0.07955356 0.99540340 0.24599580 0.07995398 0.49492317 0.49582625 0.07932009 0.24444658 0.74614909 0.07928694 0.24479836 0.49579206 0.07933938 0.99455020 0.74585206 0.07951075 0.74503887 0.24558532 0.07974704 0.74448902 0.99594237 0.07997797 0.49467796 0.24598381 0.07991130 0.99480228 0.99586036 0.08006511 0.32863300 0.32926810 0.15784610 0.07792696 0.57884770 0.15671459 0.07861094 0.32895613 0.15780179 0.82818490 0.57848301 0.15729832 0.57804076 0.07902883 0.15786824 0.57806212 0.82918388 0.15763521 0.32803522 0.07953267 0.15779662 0.82788831 0.82965761 0.15742067 0.57902944 0.57890133 0.15684163 0.57924100 0.32850646 0.15701607 0.32849720 0.57942253 0.15634967 0.82972082 0.32772923 0.15729832 0.32697021 0.83131593 0.15667442 0.07821310 0.07943094 0.15782541 0.07787469 0.82967485 0.15729306 0.82844778 0.07894671 0.15783541 0.41170843 0.41190687 0.23523699 0.41164827 0.16114228 0.23717215 0.15936547 0.41274923 0.23633493 0.66204267 0.16163789 0.23679487 0.16092181 0.66399019 0.23459918 0.91111874 0.91248578 0.23705181 0.90969645 0.66328170 0.23561795 0.66133166 0.91238300 0.23704179 0.16136460 0.16181267 0.23717772 0.91121795 0.41208316 0.23678509 0.91176056 0.16181413 0.23717525 0.66394129 0.41192142 0.23539784 0.41137633 0.91308909 0.23682090 0.41202668 0.66571119 0.23430272 0.16147083 0.91302744 0.23678680 0.66169197 0.66263301 0.23673690 0.53967312 0.40415344 0.31960439 0.45152600 0.55915336 0.30288576 0.25126414 0.50206363 0.32658297 0.10443266 0.63436834 0.32520445 0.44492136 0.48145674 0.31747922 0.15210965 0.53270769 0.32193198 0.59773614 0.38589208 0.38164233 0.33042166 0.51847293 0.39838503 0.47408877 0.40584582 0.40753294 position of ions in cartesian coordinates (Angst): 11.00386822 6.36703521 0.01811302 9.61993864 8.76676663 0.01327724 8.23408285 6.36724606 0.01533967 6.84580594 8.76800090 0.02000462 12.38948854 3.96480510 0.01968127 11.00597192 1.56281358 0.02805504 9.61992891 3.96450495 0.01907785 2.69188782 1.56663211 0.02334739 15.16081513 8.76682145 0.02404813 13.77290549 6.36758951 0.01436729 12.38898384 8.76537440 0.01988086 5.45942164 6.36711788 0.01123079 8.23230055 1.56153898 0.02421838 6.84792389 3.96328220 0.01576471 5.46118193 1.56377777 0.02782204 4.07466356 3.96361307 0.01896425 12.39022967 7.16239491 2.31734964 11.00821294 4.75977267 2.31310624 9.62179812 7.16581574 2.31095956 13.77734811 4.76192485 2.30988723 11.00655016 9.56194648 2.32179465 4.08480939 2.36638028 2.32957140 8.23833187 9.56969598 2.31122277 12.39960239 2.36193765 2.32285594 8.23575098 4.76069384 2.30443991 6.84639425 7.16417772 2.30347682 5.46245289 4.76036556 2.30500033 15.16107089 7.16132578 2.30997904 9.62156061 2.35799641 2.31684383 13.77503076 9.56257702 2.32355291 6.84804345 2.36182253 2.32161598 16.54977402 9.56178960 2.32608453 5.46880196 3.16147968 4.58580987 4.07278124 5.55782732 4.55293678 2.69510320 3.15848429 4.58452256 12.38879374 5.55432574 4.56989554 6.84677194 0.75879820 4.58645309 11.00545526 7.96143929 4.57968301 4.07777874 0.76363583 4.58437236 13.77787914 7.96598782 4.57345011 9.62875121 5.55834225 4.55662760 8.24304548 3.15416677 4.56169550 6.85401477 5.56334657 4.54233497 11.01578146 3.14670416 4.56989554 8.23344348 7.98191024 4.55176974 1.30746214 0.76265907 4.58520878 5.46264932 7.96615336 4.56974273 9.62255410 0.75800972 4.58549930 6.84795471 3.95493885 6.83420187 5.45718693 1.54721348 6.89042293 4.05492334 3.96302680 6.86609967 8.23603179 1.55197210 6.87946204 5.46491985 6.37532604 6.81567195 15.15980029 8.76126552 6.88692676 13.76258131 6.36852345 6.84526967 12.38986636 8.76027868 6.88663566 2.68603339 1.55365026 6.89058475 12.38694366 3.95663150 6.87917790 11.00560583 1.55366428 6.89051299 9.64451566 3.95507855 6.83887495 9.62255099 8.76705823 6.88021827 8.25843450 6.39185029 6.80705907 6.85153215 8.76646629 6.87922758 11.00938467 6.36229503 6.87777787 8.22370558 3.88049401 9.28527830 8.10566155 5.36873140 8.79956178 5.56890448 4.82058227 9.48802288 4.67442312 6.09091077 9.44797355 7.60172930 4.62272446 9.22353699 4.63946244 5.11481233 9.35290040 8.76621351 3.70515689 11.08763007 6.53748004 4.97813676 11.57404588 7.50596013 3.89674345 11.83981473 -------------------------------------------------------------------------------------------------------- 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 4621 (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) : 0.4222272E+04 (-0.2538255E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14403.357662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005133 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741480 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -403233.56375396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44373062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00069550 eigenvalues EBANDS = 2469.43903307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.27238244 eV energy without entropy = 4222.27168695 energy(sigma->0) = 4222.27215061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4325950E+04 (-0.3925925E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14403.357662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005133 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741480 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -403233.56375396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44373062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00467178 eigenvalues EBANDS = -1856.50606604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.67808395 eV energy without entropy = -103.67341217 energy(sigma->0) = -103.67652669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3234452E+03 (-0.3019827E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14403.357662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005133 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741480 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -403233.56375396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44373062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00903384 eigenvalues EBANDS = -2179.96496929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.12328157 eV energy without entropy = -427.13231541 energy(sigma->0) = -427.12629285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8507956E+01 (-0.8404210E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14403.357662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005133 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741480 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -403233.56375396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44373062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01100754 eigenvalues EBANDS = -2188.47489924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.63123782 eV energy without entropy = -435.64224537 energy(sigma->0) = -435.63490700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.2965730E+00 (-0.2957679E+00) number of electron 674.0000009 magnetization 69.8707983 augmentation part 188.3191256 magnetization 53.6364354 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14403.357662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98628E+01 rms(broyden)= 0.98624E+01 rms(prec ) = 0.99402E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741480 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -403233.56375396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44373062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01109067 eigenvalues EBANDS = -2188.77155533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.92781079 eV energy without entropy = -435.93890146 energy(sigma->0) = -435.93150768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4609297E+02 (-0.1117438E+02) number of electron 674.0000009 magnetization 67.2871606 augmentation part 199.4134205 magnetization 50.6539235 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.867099 electrons x Angstroem Tr[quadrupol] -14390.160379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021996 eV added-field ion interaction 9.875192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73392E+01 rms(broyden)= 0.73385E+01 rms(prec ) = 0.79164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8775 0.8775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50547759 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402391.22504543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88689137 PAW double counting = 52000.16775989 -50292.11940127 entropy T*S EENTRO = 0.00702064 eigenvalues EBANDS = -2909.50088370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.83484221 eV energy without entropy = -389.84186285 energy(sigma->0) = -389.83718242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.4216803E+03 (-0.4456012E+02) number of electron 674.0000008 magnetization 65.8338344 augmentation part 181.6441816 magnetization 45.3699034 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.600845 electrons x Angstroem Tr[quadrupol] -14410.490480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.274668 eV added-field ion interaction -75.175503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15079E+02 rms(broyden)= 0.15079E+02 rms(prec ) = 0.20370E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5842 1.0296 0.1389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1277.20211069 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -403186.32584011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.66691851 PAW double counting = 55647.46819587 -53970.29199301 entropy T*S EENTRO = 0.00120229 eigenvalues EBANDS = -2411.67910605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -811.51517310 eV energy without entropy = -811.51637539 energy(sigma->0) = -811.51557386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9960 total energy-change (2. order) : 0.3186482E+03 (-0.1070723E+02) number of electron 674.0000009 magnetization 62.9189496 augmentation part 195.5727370 magnetization 51.0054336 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.604126 electrons x Angstroem Tr[quadrupol] -14406.623605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.075279 eV added-field ion interaction 37.413390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90498E+01 rms(broyden)= 0.90494E+01 rms(prec ) = 0.10136E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6126 1.3616 0.3170 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.99039264 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402994.27232796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28052668 PAW double counting = 57527.46995916 -55874.23626583 entropy T*S EENTRO = -0.00605751 eigenvalues EBANDS = -2374.53653957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -492.86697367 eV energy without entropy = -492.86091616 energy(sigma->0) = -492.86495450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.6465780E+02 (-0.6561768E+01) number of electron 674.0000009 magnetization 60.0070953 augmentation part 199.4674125 magnetization 50.0645592 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.966802 electrons x Angstroem Tr[quadrupol] -14387.513510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027345 eV added-field ion interaction -28.318046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61568E+01 rms(broyden)= 0.61565E+01 rms(prec ) = 0.84679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 1.6912 0.6873 0.3573 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.30689091 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402384.97996246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.88917365 PAW double counting = 60334.49608642 -58712.11826995 entropy T*S EENTRO = -0.00538258 eigenvalues EBANDS = -2827.24104904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.20917433 eV energy without entropy = -428.20379175 energy(sigma->0) = -428.20738013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) : 0.5485739E+02 (-0.3750848E+01) number of electron 674.0000009 magnetization 57.7335226 augmentation part 200.0374460 magnetization 41.6667782 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.894297 electrons x Angstroem Tr[quadrupol] -14413.175476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.104977 eV added-field ion interaction -66.788490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28528E+01 rms(broyden)= 0.28526E+01 rms(prec ) = 0.38611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 1.8496 0.6510 0.6510 0.3411 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.75881492 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -403014.18843774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.43322693 PAW double counting = 60912.89017629 -59285.09658145 entropy T*S EENTRO = 0.01687407 eigenvalues EBANDS = -2114.60919385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.35178212 eV energy without entropy = -373.36865619 energy(sigma->0) = -373.35740681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.1275792E+02 (-0.1754187E+01) number of electron 674.0000010 magnetization 56.4147007 augmentation part 200.7159748 magnetization 40.4941753 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.053831 electrons x Angstroem Tr[quadrupol] -14417.401049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 1.897939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41544E+01 rms(broyden)= 0.41539E+01 rms(prec ) = 0.55472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 2.1439 0.7080 0.4887 0.4887 0.1215 0.2978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.55013600 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -403035.56568637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82301772 PAW double counting = 61584.14100942 -59961.38584196 entropy T*S EENTRO = -0.02063551 eigenvalues EBANDS = -2167.09503716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.10969914 eV energy without entropy = -386.08906363 energy(sigma->0) = -386.10282064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9948 total energy-change (2. order) : 0.1256393E+02 (-0.4713053E+00) number of electron 674.0000010 magnetization 55.2459527 augmentation part 200.8828011 magnetization 39.8674117 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.098449 electrons x Angstroem Tr[quadrupol] -14412.201035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction 3.471082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23979E+01 rms(broyden)= 0.23978E+01 rms(prec ) = 0.29789E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6718 2.0482 0.5506 0.5506 0.5748 0.5748 0.1214 0.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.12308010 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402937.53719623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.13547213 PAW double counting = 62100.77339957 -60484.31622527 entropy T*S EENTRO = -0.01055620 eigenvalues EBANDS = -2247.15708641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.54577362 eV energy without entropy = -373.53521741 energy(sigma->0) = -373.54225488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) : 0.1817675E+01 (-0.1948783E+00) number of electron 674.0000010 magnetization 54.1752649 augmentation part 201.1243204 magnetization 38.2300199 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.307625 electrons x Angstroem Tr[quadrupol] -14406.769741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002768 eV added-field ion interaction 10.846138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15036E+01 rms(broyden)= 0.15035E+01 rms(prec ) = 0.17883E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6488 2.0783 0.6676 0.6676 0.5424 0.1215 0.4160 0.4160 0.2811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.49565127 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402812.34740442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.71812026 PAW double counting = 61910.24426609 -60291.83611096 entropy T*S EENTRO = -0.00708749 eigenvalues EBANDS = -2379.43887252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.72809905 eV energy without entropy = -371.72101156 energy(sigma->0) = -371.72573655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10214 total energy-change (2. order) :-0.3126885E+01 (-0.1229649E+00) number of electron 674.0000010 magnetization 51.8785808 augmentation part 201.0321950 magnetization 36.0148883 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.357111 electrons x Angstroem Tr[quadrupol] -14404.010749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003731 eV added-field ion interaction 10.459937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12519E+01 rms(broyden)= 0.12518E+01 rms(prec ) = 0.13322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6684 2.1269 0.8748 0.8748 0.5810 0.4574 0.4574 0.1215 0.2987 0.2235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.10848729 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402764.17261142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.60012066 PAW double counting = 61980.52275678 -60362.50187861 entropy T*S EENTRO = -0.00848734 eigenvalues EBANDS = -2426.84670984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.85498377 eV energy without entropy = -374.84649643 energy(sigma->0) = -374.85215465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) :-0.6946566E+01 (-0.1580090E+00) number of electron 674.0000009 magnetization 49.4987577 augmentation part 201.0039488 magnetization 34.1526823 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.328503 electrons x Angstroem Tr[quadrupol] -14401.105544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003157 eV added-field ion interaction 18.443103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15029E+01 rms(broyden)= 0.15028E+01 rms(prec ) = 0.18229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6847 2.0434 0.8866 0.8866 0.6411 0.6411 0.5731 0.5731 0.1215 0.2683 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.09222717 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402714.21478416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.15290881 PAW double counting = 62131.09730540 -60513.69736518 entropy T*S EENTRO = -0.01475802 eigenvalues EBANDS = -2486.66042237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.80154965 eV energy without entropy = -381.78679162 energy(sigma->0) = -381.79663030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.4758875E+01 (-0.2175889E+00) number of electron 674.0000009 magnetization 47.5731734 augmentation part 200.4886218 magnetization 32.0178408 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.157568 electrons x Angstroem Tr[quadrupol] -14402.814097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000726 eV added-field ion interaction 10.256717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12706E+01 rms(broyden)= 0.12706E+01 rms(prec ) = 0.15753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6933 1.9959 1.1395 0.8853 0.8853 0.6795 0.6795 0.1215 0.3738 0.3738 0.2920 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.90827195 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402786.02740597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27336343 PAW double counting = 62070.36578755 -60450.14983478 entropy T*S EENTRO = -0.00479133 eigenvalues EBANDS = -2411.36915461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.56042505 eV energy without entropy = -386.55563372 energy(sigma->0) = -386.55882794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10714 total energy-change (2. order) :-0.2516981E+01 (-0.1271621E+00) number of electron 674.0000009 magnetization 45.1614665 augmentation part 200.1465567 magnetization 30.0737530 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.099184 electrons x Angstroem Tr[quadrupol] -14404.793477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction 3.496989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86321E+00 rms(broyden)= 0.86319E+00 rms(prec ) = 0.10260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7240 2.0743 1.7126 0.9808 0.8378 0.6768 0.6768 0.4301 0.4301 0.1215 0.2906 0.2577 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.14898288 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402850.65526734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.31053385 PAW double counting = 62019.41586902 -60397.73509410 entropy T*S EENTRO = -0.00561651 eigenvalues EBANDS = -2342.00015252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.07740600 eV energy without entropy = -389.07178950 energy(sigma->0) = -389.07553383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10759 total energy-change (2. order) :-0.3768341E+01 (-0.9220771E-01) number of electron 674.0000009 magnetization 43.1127471 augmentation part 200.1594763 magnetization 28.8369372 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.063084 electrons x Angstroem Tr[quadrupol] -14405.071462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction 3.353513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80516E+00 rms(broyden)= 0.80515E+00 rms(prec ) = 0.96793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7249 2.0883 2.0883 0.9746 0.7058 0.7058 0.7412 0.4697 0.4697 0.1215 0.3198 0.2705 0.2705 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00567790 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402854.22461140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.50679345 PAW double counting = 62000.52046601 -60379.14677831 entropy T*S EENTRO = -0.00560685 eigenvalues EBANDS = -2338.94502654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.84574702 eV energy without entropy = -392.84014018 energy(sigma->0) = -392.84387807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) :-0.2400974E+01 (-0.6317933E-01) number of electron 674.0000009 magnetization 41.0246065 augmentation part 200.2894390 magnetization 27.5264082 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.111889 electrons x Angstroem Tr[quadrupol] -14404.538181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000366 eV added-field ion interaction 6.281801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69550E+00 rms(broyden)= 0.69549E+00 rms(prec ) = 0.82095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7307 2.1877 2.1877 0.7874 0.7874 0.8167 0.8167 0.5367 0.5367 0.1215 0.3672 0.3672 0.2855 0.2338 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.93371585 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402832.06080906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.67273986 PAW double counting = 61944.83797508 -60323.62543832 entropy T*S EENTRO = -0.00998656 eigenvalues EBANDS = -2364.43825707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.24672150 eV energy without entropy = -395.23673495 energy(sigma->0) = -395.24339265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11137 total energy-change (2. order) :-0.2445869E+01 (-0.5833823E-01) number of electron 674.0000009 magnetization 38.9815207 augmentation part 200.3863177 magnetization 26.3895821 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.192590 electrons x Angstroem Tr[quadrupol] -14404.103828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001085 eV added-field ion interaction 10.812556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63957E+00 rms(broyden)= 0.63956E+00 rms(prec ) = 0.70850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7292 2.3382 2.1010 0.8795 0.8795 0.8394 0.8394 0.5890 0.5890 0.3949 0.3949 0.1215 0.2869 0.1975 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.46375258 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402811.27517538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.82644372 PAW double counting = 61858.17893231 -60236.61124589 entropy T*S EENTRO = -0.01699289 eigenvalues EBANDS = -2390.70164331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.69259015 eV energy without entropy = -397.67559726 energy(sigma->0) = -397.68692585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.1944059E+01 (-0.4542488E-01) number of electron 674.0000009 magnetization 35.6845880 augmentation part 200.4406128 magnetization 23.9377700 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.248796 electrons x Angstroem Tr[quadrupol] -14403.665268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001811 eV added-field ion interaction 13.968120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61477E+00 rms(broyden)= 0.61476E+00 rms(prec ) = 0.67983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7876 2.8147 1.9750 1.3362 1.3362 0.7072 0.7072 0.6777 0.6777 0.4838 0.4838 0.1215 0.3414 0.2833 0.2506 0.1971 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.61859015 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402795.64261409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.44610123 PAW double counting = 61806.47512042 -60184.74546035 entropy T*S EENTRO = -0.01941673 eigenvalues EBANDS = -2410.21230846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.63664913 eV energy without entropy = -399.61723239 energy(sigma->0) = -399.63017688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11963 total energy-change (2. order) :-0.2685625E+01 (-0.8540097E-01) number of electron 674.0000009 magnetization 29.8613175 augmentation part 200.4273144 magnetization 19.1983646 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.282116 electrons x Angstroem Tr[quadrupol] -14403.353136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002328 eV added-field ion interaction 14.155393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70454E+00 rms(broyden)= 0.70453E+00 rms(prec ) = 0.79938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 4.2153 2.3369 1.4826 1.4826 0.7406 0.7406 0.8012 0.5640 0.5640 0.4344 0.4344 0.1215 0.3275 0.2810 0.2480 0.1982 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.80534621 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402788.70622164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.58756452 PAW double counting = 61756.37862721 -60134.50835310 entropy T*S EENTRO = -0.01409184 eigenvalues EBANDS = -2418.30848399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.32227393 eV energy without entropy = -402.30818209 energy(sigma->0) = -402.31757665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13055 total energy-change (2. order) :-0.3932752E+01 (-0.2092549E+00) number of electron 674.0000009 magnetization 25.1705695 augmentation part 200.2504458 magnetization 16.6237218 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.187322 electrons x Angstroem Tr[quadrupol] -14404.548937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001027 eV added-field ion interaction 8.840137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54229E+00 rms(broyden)= 0.54228E+00 rms(prec ) = 0.57876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9814 5.9828 2.3323 1.5670 1.5670 0.7665 0.7665 0.7904 0.5992 0.5992 0.4394 0.4394 0.4585 0.1215 0.3104 0.2810 0.2471 0.1970 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.49139232 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402813.53373682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.82193571 PAW double counting = 61586.73448574 -59963.37225663 entropy T*S EENTRO = -0.01724730 eigenvalues EBANDS = -2390.82293799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.25502626 eV energy without entropy = -406.23777896 energy(sigma->0) = -406.24927716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12468 total energy-change (2. order) :-0.3353296E+01 (-0.1149785E+00) number of electron 674.0000009 magnetization 23.3961252 augmentation part 200.1183290 magnetization 16.8266880 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.042039 electrons x Angstroem Tr[quadrupol] -14406.396195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 1.983924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49676E+00 rms(broyden)= 0.49674E+00 rms(prec ) = 0.50446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9653 6.3774 2.3544 1.5961 1.5961 0.7719 0.7719 0.7497 0.6104 0.6104 0.4733 0.4319 0.4319 0.1215 0.2885 0.2885 0.2490 0.1975 0.2008 0.2195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.63615354 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402845.95799725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12854649 PAW double counting = 61481.69796408 -59857.66528936 entropy T*S EENTRO = -0.02700463 eigenvalues EBANDS = -2352.86403373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60832216 eV energy without entropy = -409.58131754 energy(sigma->0) = -409.59932062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10829 total energy-change (2. order) :-0.1492842E+01 (-0.1443486E-01) number of electron 674.0000009 magnetization 23.2383197 augmentation part 200.0758013 magnetization 17.5533026 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.037478 electrons x Angstroem Tr[quadrupol] -14407.200204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -1.768678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49001E+00 rms(broyden)= 0.49001E+00 rms(prec ) = 0.49352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9190 6.3316 2.3454 1.5921 1.5921 0.7710 0.7710 0.7536 0.6083 0.6083 0.4879 0.4326 0.4326 0.1215 0.2904 0.2904 0.2496 0.2312 0.1973 0.2007 0.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88356194 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402859.91453031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.76887450 PAW double counting = 61453.53984991 -59829.39870891 entropy T*S EENTRO = -0.02917716 eigenvalues EBANDS = -2335.39437318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10116450 eV energy without entropy = -411.07198733 energy(sigma->0) = -411.09143877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.2864008E+00 (-0.1729484E-02) number of electron 674.0000009 magnetization 23.2890456 augmentation part 200.0749972 magnetization 17.6856261 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.044108 electrons x Angstroem Tr[quadrupol] -14407.268247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -2.081541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48945E+00 rms(broyden)= 0.48945E+00 rms(prec ) = 0.49289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 6.2470 2.3303 1.5832 1.5832 0.7701 0.7701 0.7525 0.6071 0.6071 0.3743 0.5059 0.4318 0.4318 0.1215 0.2930 0.2930 0.2729 0.2458 0.1972 0.2008 0.1378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.57068397 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402860.88298207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49169244 PAW double counting = 61450.65801393 -59826.50815827 entropy T*S EENTRO = -0.02913030 eigenvalues EBANDS = -2334.13102367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38756527 eV energy without entropy = -411.35843497 energy(sigma->0) = -411.37785517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11540 total energy-change (2. order) :-0.1360259E-01 (-0.3262123E-03) number of electron 674.0000009 magnetization 23.2130720 augmentation part 200.0748470 magnetization 17.5830286 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.042306 electrons x Angstroem Tr[quadrupol] -14407.249436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction -1.996520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48867E+00 rms(broyden)= 0.48867E+00 rms(prec ) = 0.49206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8634 6.2114 2.3334 1.5789 1.5789 0.7706 0.7706 0.5229 0.7485 0.6088 0.6088 0.5085 0.4319 0.4319 0.1215 0.2949 0.2949 0.2735 0.2457 0.1972 0.2008 0.1303 0.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65570902 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402860.60365196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47619769 PAW double counting = 61451.62038678 -59827.47652148 entropy T*S EENTRO = -0.02915971 eigenvalues EBANDS = -2334.48746691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40116786 eV energy without entropy = -411.37200815 energy(sigma->0) = -411.39144795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10755 total energy-change (2. order) :-0.1973198E-01 (-0.5979937E-04) number of electron 674.0000009 magnetization 26.1695476 augmentation part 200.0728033 magnetization 20.5789573 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.045176 electrons x Angstroem Tr[quadrupol] -14407.274323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -2.131945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48978E+00 rms(broyden)= 0.48978E+00 rms(prec ) = 0.49309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9394 6.0679 2.2514 2.3516 1.5303 1.5303 0.7799 0.7799 0.7620 0.6869 0.6869 0.5499 0.5499 0.4415 0.4415 0.4186 0.1215 0.3119 0.2809 0.2482 0.2482 0.1972 0.2005 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.52027724 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402861.11067182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46059115 PAW double counting = 61451.29739148 -59827.15029536 entropy T*S EENTRO = -0.02912778 eigenvalues EBANDS = -2333.85240346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42089984 eV energy without entropy = -411.39177205 energy(sigma->0) = -411.41119058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16906 total energy-change (2. order) : 0.1905484E+00 (-0.6997413E-02) number of electron 674.0000009 magnetization 29.7222810 augmentation part 200.1259694 magnetization 22.3922716 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.037417 electrons x Angstroem Tr[quadrupol] -14406.423699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.654158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46941E+00 rms(broyden)= 0.46940E+00 rms(prec ) = 0.48289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0045 6.0128 4.1532 2.3228 1.4971 1.4971 0.8496 0.8496 0.7429 0.7429 0.6852 0.5923 0.5923 0.5051 0.4525 0.4525 0.3847 0.1215 0.3222 0.2783 0.2472 0.2369 0.1973 0.2005 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30639841 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402845.40987800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.74096979 PAW double counting = 61456.78031230 -59832.55522682 entropy T*S EENTRO = -0.02174750 eigenvalues EBANDS = -2353.51451837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23035148 eV energy without entropy = -411.20860398 energy(sigma->0) = -411.22310232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17673 total energy-change (2. order) : 0.9382458E-01 (-0.1120610E-01) number of electron 674.0000009 magnetization 33.3555765 augmentation part 200.1464655 magnetization 24.4239959 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.124778 electrons x Angstroem Tr[quadrupol] -14405.359340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction 5.516257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50724E+00 rms(broyden)= 0.50724E+00 rms(prec ) = 0.52341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0331 5.8623 5.6121 2.3498 1.4914 1.4914 0.9251 0.9251 0.7388 0.7388 0.6076 0.6076 0.5909 0.5909 0.4620 0.4620 0.3812 0.1215 0.3250 0.2764 0.2505 0.2426 0.1973 0.2001 0.2077 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.16808311 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402826.96067622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09949855 PAW double counting = 61491.06648062 -59866.96805137 entropy T*S EENTRO = -0.01119640 eigenvalues EBANDS = -2375.97400391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13652691 eV energy without entropy = -411.12533051 energy(sigma->0) = -411.13279477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17053 total energy-change (2. order) : 0.3824742E+00 (-0.7352860E-02) number of electron 674.0000009 magnetization 30.1455454 augmentation part 200.1627649 magnetization 20.2039641 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.214920 electrons x Angstroem Tr[quadrupol] -14404.160914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001351 eV added-field ion interaction 9.501274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61171E+00 rms(broyden)= 0.61170E+00 rms(prec ) = 0.62552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 6.2954 3.7566 2.2885 1.4954 1.4954 0.9221 0.9221 0.7491 0.7491 0.4943 0.5943 0.5943 0.6036 0.6036 0.4626 0.4626 0.3990 0.1215 0.3214 0.2776 0.2492 0.2437 0.1973 0.2003 0.2165 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.15220450 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402804.66492077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78551337 PAW double counting = 61514.00480595 -59889.93888049 entropy T*S EENTRO = -0.00903718 eigenvalues EBANDS = -2402.52707679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75405269 eV energy without entropy = -410.74501551 energy(sigma->0) = -410.75104030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16218 total energy-change (2. order) :-0.5803629E+00 (-0.4620285E-02) number of electron 674.0000009 magnetization 20.5505552 augmentation part 200.1343404 magnetization 11.4219157 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.109824 electrons x Angstroem Tr[quadrupol] -14405.432166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction 4.855142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52955E+00 rms(broyden)= 0.52955E+00 rms(prec ) = 0.54581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9900 7.7796 2.0070 2.0070 2.2253 1.5793 1.5793 1.0075 1.0075 0.7544 0.7544 0.6040 0.6040 0.5764 0.5120 0.5120 0.4454 0.4454 0.1215 0.3614 0.3158 0.2810 0.2461 0.2377 0.2005 0.1974 0.1974 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.50707023 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402828.38846208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01693294 PAW double counting = 61501.01309875 -59876.96381579 entropy T*S EENTRO = -0.01134407 eigenvalues EBANDS = -2373.95123432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.33441563 eV energy without entropy = -411.32307155 energy(sigma->0) = -411.33063427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17909 total energy-change (2. order) :-0.1404714E+01 (-0.6175751E-01) number of electron 674.0000009 magnetization 11.8499101 augmentation part 199.9527921 magnetization 6.6260391 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.273061 electrons x Angstroem Tr[quadrupol] -14410.035334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002181 eV added-field ion interaction -10.442193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55609E+00 rms(broyden)= 0.55604E+00 rms(prec ) = 0.58667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 11.4498 2.1326 2.1326 2.3104 1.7742 1.7742 1.1164 1.1164 0.7583 0.7583 0.6577 0.6177 0.6177 0.5314 0.5314 0.4455 0.4455 0.4136 0.1215 0.3192 0.2796 0.2830 0.2463 0.2343 0.2005 0.1973 0.1707 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.20790714 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402905.77453107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47437206 PAW double counting = 61443.26729055 -59819.18542595 entropy T*S EENTRO = -0.02727699 eigenvalues EBANDS = -2281.14480429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73912984 eV energy without entropy = -412.71185284 energy(sigma->0) = -412.73003751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17907 total energy-change (2. order) :-0.1290732E+01 (-0.5060490E-01) number of electron 674.0000010 magnetization 12.3544742 augmentation part 199.2207690 magnetization 10.6007195 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.594397 electrons x Angstroem Tr[quadrupol] -14413.597325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010336 eV added-field ion interaction -19.183601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90350E+00 rms(broyden)= 0.90214E+00 rms(prec ) = 0.10250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0958 11.3755 2.1502 2.1502 2.2712 1.7307 1.7307 1.1366 1.1366 0.7582 0.7582 0.6198 0.6198 0.6453 0.5324 0.5324 0.4436 0.4436 0.4118 0.1215 0.0820 0.3196 0.2790 0.2873 0.2465 0.2341 0.2005 0.1973 0.1707 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.45834483 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402945.63389671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50396120 PAW double counting = 61353.42456165 -59729.27517137 entropy T*S EENTRO = -0.00168323 eigenvalues EBANDS = -2232.94931740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02986233 eV energy without entropy = -414.02817910 energy(sigma->0) = -414.02930125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15209 total energy-change (2. order) :-0.3235287E+00 (-0.2980274E-02) number of electron 674.0000010 magnetization 12.2890435 augmentation part 199.1931281 magnetization 10.3778491 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.584293 electrons x Angstroem Tr[quadrupol] -14412.763579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009988 eV added-field ion interaction -38.033820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95227E+00 rms(broyden)= 0.95221E+00 rms(prec ) = 0.10788E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0635 11.3946 2.1549 2.1549 2.2713 1.7321 1.7321 1.1343 1.1343 0.7581 0.7581 0.6205 0.6205 0.6436 0.5316 0.5316 0.4433 0.4433 0.4120 0.1215 0.0922 0.0922 0.3197 0.2873 0.2790 0.2465 0.2341 0.2005 0.1973 0.1708 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.60847345 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402954.59419610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46467138 PAW double counting = 61358.33919302 -59734.18473090 entropy T*S EENTRO = -0.00552834 eigenvalues EBANDS = -2205.42461223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35339100 eV energy without entropy = -414.34786266 energy(sigma->0) = -414.35154822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) : 0.2700605E+00 (-0.1087863E-03) number of electron 674.0000010 magnetization 11.4549113 augmentation part 199.1984150 magnetization 9.5567575 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.561915 electrons x Angstroem Tr[quadrupol] -14412.255329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009237 eV added-field ion interaction -46.636418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95328E+00 rms(broyden)= 0.95328E+00 rms(prec ) = 0.10805E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 11.4840 2.1854 2.1854 2.2365 1.7564 1.7564 1.1184 1.1184 0.7583 0.7583 0.6251 0.6251 0.6333 0.5330 0.5330 0.3581 0.3581 0.4450 0.4450 0.4081 0.1215 0.3197 0.2796 0.2887 0.2466 0.2336 0.2005 0.1973 0.1929 0.1707 0.1486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.00662678 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402952.55546055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66443465 PAW double counting = 61358.62753998 -59734.47460456 entropy T*S EENTRO = -0.00517436 eigenvalues EBANDS = -2198.79003115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08333051 eV energy without entropy = -414.07815615 energy(sigma->0) = -414.08160572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16117 total energy-change (2. order) : 0.4660068E+00 (-0.3192710E-02) number of electron 674.0000010 magnetization 11.1731796 augmentation part 199.7124956 magnetization 8.9222525 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.474340 electrons x Angstroem Tr[quadrupol] -14411.351073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006582 eV added-field ion interaction -43.613781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62479E+00 rms(broyden)= 0.62362E+00 rms(prec ) = 0.66275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0293 11.5113 2.1818 2.1818 2.2202 1.7639 1.7639 1.1259 1.1259 0.7586 0.7586 0.6316 0.6316 0.6073 0.5401 0.5401 0.3905 0.3905 0.4472 0.4472 0.4102 0.1215 0.0951 0.3200 0.2800 0.2901 0.2466 0.2336 0.2005 0.1973 0.1931 0.1707 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.03191769 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402927.39871937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63566780 PAW double counting = 61376.00515953 -59752.04882099 entropy T*S EENTRO = -0.00576251 eigenvalues EBANDS = -2226.28010453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61732367 eV energy without entropy = -413.61156116 energy(sigma->0) = -413.61540283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12834 total energy-change (2. order) :-0.7845081E+00 (-0.6180359E-03) number of electron 674.0000010 magnetization 4.5593803 augmentation part 199.5905998 magnetization 2.1369221 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.482973 electrons x Angstroem Tr[quadrupol] -14411.427255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006824 eV added-field ion interaction -45.848555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70726E+00 rms(broyden)= 0.70716E+00 rms(prec ) = 0.76058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 15.4113 2.0753 2.0753 2.1503 1.8536 1.8536 1.1971 1.1971 0.7611 0.7611 0.6596 0.6596 0.4415 0.4415 0.5320 0.5320 0.5541 0.4590 0.4590 0.4451 0.1804 0.1215 0.3201 0.3201 0.2839 0.2839 0.2467 0.2330 0.2004 0.1973 0.1915 0.1707 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.79690281 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402930.57533593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92433467 PAW double counting = 61373.22210101 -59749.25582298 entropy T*S EENTRO = 0.00253507 eigenvalues EBANDS = -2220.95988508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40183172 eV energy without entropy = -414.40436679 energy(sigma->0) = -414.40267674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17873 total energy-change (2. order) : 0.8093928E-01 (-0.1491616E-01) number of electron 674.0000010 magnetization 3.5451361 augmentation part 200.0359061 magnetization 2.7817678 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.581414 electrons x Angstroem Tr[quadrupol] -14412.818016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009889 eV added-field ion interaction -53.458873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42120E+00 rms(broyden)= 0.41964E+00 rms(prec ) = 0.48593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 15.9525 1.9847 1.9847 2.1010 1.9452 1.9452 1.1839 1.1839 0.7620 0.7620 0.6734 0.6734 0.4484 0.4484 0.5695 0.5238 0.5238 0.4673 0.4673 0.1802 0.4425 0.1215 0.3066 0.3066 0.3098 0.2845 0.2468 0.2357 0.2234 0.2004 0.1974 0.1929 0.1705 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.18351949 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402940.85050920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91100604 PAW double counting = 61342.97214037 -59719.29430623 entropy T*S EENTRO = 0.01130101 eigenvalues EBANDS = -2202.69738262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32089244 eV energy without entropy = -414.33219345 energy(sigma->0) = -414.32465944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16000 total energy-change (2. order) :-0.4392039E+00 (-0.1948290E-02) number of electron 674.0000010 magnetization 3.4616798 augmentation part 199.2656111 magnetization 3.1420842 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.697762 electrons x Angstroem Tr[quadrupol] -14414.933794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014243 eV added-field ion interaction -32.928842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79786E+00 rms(broyden)= 0.79649E+00 rms(prec ) = 0.93213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0980 15.8692 2.0606 2.0051 2.0051 1.9584 1.9584 1.1713 1.1713 0.7619 0.7619 0.6709 0.6709 0.5164 0.5164 0.6124 0.5236 0.5236 0.4567 0.4567 0.1797 0.4131 0.1215 0.3169 0.2837 0.2850 0.2850 0.2270 0.2270 0.2465 0.2326 0.2004 0.1973 0.1707 0.1913 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.70919649 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402955.18607093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57952996 PAW double counting = 61356.41877676 -59732.97497359 entropy T*S EENTRO = 0.03684393 eigenvalues EBANDS = -2208.78673764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76009632 eV energy without entropy = -414.79694025 energy(sigma->0) = -414.77237763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13369 total energy-change (2. order) : 0.6765300E+00 (-0.7024749E-03) number of electron 674.0000010 magnetization 3.0556804 augmentation part 199.5022018 magnetization 2.8733504 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.664498 electrons x Angstroem Tr[quadrupol] -14413.998526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012918 eV added-field ion interaction -45.237307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59567E+00 rms(broyden)= 0.59559E+00 rms(prec ) = 0.69125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1778 17.9833 2.0748 2.0748 1.9436 1.9101 1.9101 1.4409 1.4409 0.9863 0.9863 0.7549 0.7549 0.6775 0.5654 0.5654 0.5401 0.5401 0.4104 0.4104 0.4414 0.4414 0.1765 0.4271 0.1215 0.3249 0.3249 0.2773 0.2773 0.2468 0.2299 0.2119 0.2004 0.1973 0.1923 0.1705 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.40205668 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402948.84330108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10479586 PAW double counting = 61372.17259017 -59748.90058722 entropy T*S EENTRO = 0.01092647 eigenvalues EBANDS = -2202.47338593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08356633 eV energy without entropy = -414.09449280 energy(sigma->0) = -414.08720849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17551 total energy-change (2. order) :-0.7142258E+00 (-0.8885161E-02) number of electron 674.0000009 magnetization 2.8010713 augmentation part 200.1260213 magnetization 2.4535336 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.559041 electrons x Angstroem Tr[quadrupol] -14412.301875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009143 eV added-field ion interaction -41.394009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29969E+00 rms(broyden)= 0.29724E+00 rms(prec ) = 0.33911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 19.6907 2.0484 2.0484 2.0357 2.0357 1.6806 1.6806 1.5801 0.9283 0.9283 0.7551 0.7551 0.4134 0.4134 0.5894 0.5894 0.5234 0.5234 0.5626 0.5626 0.1765 0.4429 0.4429 0.1215 0.3437 0.3437 0.3001 0.2801 0.2724 0.2464 0.2316 0.1971 0.2003 0.1992 0.1919 0.1706 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.24912928 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402891.23417867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19330523 PAW double counting = 61413.74327842 -59791.06105420 entropy T*S EENTRO = 0.00302495 eigenvalues EBANDS = -2263.13463581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79779209 eV energy without entropy = -414.80081704 energy(sigma->0) = -414.79880041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16100 total energy-change (2. order) :-0.7125427E+00 (-0.1787762E-02) number of electron 674.0000009 magnetization 2.8571073 augmentation part 200.1421461 magnetization 2.5378818 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.538683 electrons x Angstroem Tr[quadrupol] -14412.182073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008489 eV added-field ion interaction -39.886589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26462E+00 rms(broyden)= 0.26450E+00 rms(prec ) = 0.31305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2116 20.4362 2.2774 2.2774 1.9815 1.9815 1.6707 1.6707 1.4312 0.9292 0.9292 0.7580 0.7580 0.6506 0.6506 0.4133 0.4133 0.5250 0.5250 0.5451 0.5059 0.5059 0.1766 0.4043 0.4043 0.1215 0.3558 0.3089 0.2793 0.2793 0.2793 0.2467 0.2327 0.2004 0.1973 0.1912 0.1912 0.1706 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.75720295 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402880.67557225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38914644 PAW double counting = 61428.87305345 -59806.44484049 entropy T*S EENTRO = 0.00204008 eigenvalues EBANDS = -2274.85470366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51033476 eV energy without entropy = -415.51237484 energy(sigma->0) = -415.51101479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14834 total energy-change (2. order) :-0.7640408E-01 (-0.8174114E-03) number of electron 674.0000009 magnetization 2.5679970 augmentation part 200.1481404 magnetization 2.2235881 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.516835 electrons x Angstroem Tr[quadrupol] -14411.909810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007814 eV added-field ion interaction -38.268822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21493E+00 rms(broyden)= 0.21492E+00 rms(prec ) = 0.24788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2240 21.3415 2.4211 2.4211 1.9244 1.9244 1.6113 1.6113 1.5421 0.9644 0.9644 0.7657 0.7657 0.7251 0.7251 0.6033 0.4133 0.4133 0.5271 0.5271 0.5075 0.5075 0.4308 0.4308 0.1766 0.1215 0.3575 0.3346 0.3227 0.2771 0.2771 0.2466 0.2298 0.2197 0.2004 0.1973 0.1918 0.1706 0.1794 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.37564505 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402870.92464912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22002338 PAW double counting = 61448.83577265 -59826.66344058 entropy T*S EENTRO = 0.00296241 eigenvalues EBANDS = -2285.87639133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58673884 eV energy without entropy = -415.58970125 energy(sigma->0) = -415.58772631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13905 total energy-change (2. order) :-0.1119144E+00 (-0.4992238E-03) number of electron 674.0000010 magnetization 2.2530112 augmentation part 200.1499195 magnetization 1.9341612 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.509862 electrons x Angstroem Tr[quadrupol] -14411.802087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007605 eV added-field ion interaction -36.231283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18601E+00 rms(broyden)= 0.18601E+00 rms(prec ) = 0.21283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2247 21.7832 2.3659 2.3659 1.8862 1.8862 1.7110 1.7110 1.7329 0.9701 0.9701 0.7897 0.7897 0.7621 0.7621 0.6134 0.5596 0.5596 0.4117 0.4117 0.5352 0.5352 0.1766 0.4399 0.4399 0.4029 0.1215 0.3289 0.3289 0.2774 0.2774 0.2681 0.2461 0.2323 0.2323 0.2004 0.1973 0.1915 0.1706 0.1784 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.41339391 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402862.36058157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03245103 PAW double counting = 61451.86071799 -59829.78472150 entropy T*S EENTRO = 0.00231013 eigenvalues EBANDS = -2296.30556190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69865319 eV energy without entropy = -415.70096332 energy(sigma->0) = -415.69942323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14142 total energy-change (2. order) :-0.1548125E+00 (-0.5936557E-03) number of electron 674.0000010 magnetization 2.0867471 augmentation part 200.1636010 magnetization 1.8122467 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.480946 electrons x Angstroem Tr[quadrupol] -14411.352098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006767 eV added-field ion interaction -32.741558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16908E+00 rms(broyden)= 0.16907E+00 rms(prec ) = 0.19432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 21.8154 2.4587 2.4587 1.8565 1.8565 1.8941 1.7250 1.7250 1.0872 1.0872 0.8646 0.8646 0.7459 0.7459 0.4114 0.4114 0.5593 0.5593 0.5619 0.5619 0.5522 0.5522 0.1766 0.4299 0.4299 0.3619 0.3619 0.1215 0.3133 0.2772 0.2772 0.2702 0.2467 0.2292 0.2185 0.2004 0.1973 0.1916 0.1706 0.1765 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.90395657 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402843.71307627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79304251 PAW double counting = 61448.08485035 -59826.05239640 entropy T*S EENTRO = 0.00194417 eigenvalues EBANDS = -2318.31512533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85346569 eV energy without entropy = -415.85540986 energy(sigma->0) = -415.85411375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14915 total energy-change (2. order) :-0.1030065E+00 (-0.9480691E-03) number of electron 674.0000010 magnetization 1.3074409 augmentation part 200.1801862 magnetization 1.0512687 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.431151 electrons x Angstroem Tr[quadrupol] -14410.576571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005438 eV added-field ion interaction -28.065276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13953E+00 rms(broyden)= 0.13953E+00 rms(prec ) = 0.15408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2414 22.3139 2.8835 2.8835 1.8725 1.8725 1.9976 1.4768 1.4768 1.2205 1.2205 0.9177 0.9177 0.7543 0.7543 0.6672 0.6672 0.4117 0.4117 0.5426 0.5426 0.5468 0.5468 0.1766 0.4916 0.4262 0.4262 0.1215 0.3516 0.3197 0.3197 0.2773 0.2773 0.2508 0.2465 0.2259 0.2259 0.2004 0.1973 0.1916 0.1706 0.1768 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.58156693 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402817.23201729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56888862 PAW double counting = 61460.59538051 -59838.76408778 entropy T*S EENTRO = 0.00130037 eigenvalues EBANDS = -2349.15084223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95647216 eV energy without entropy = -415.95777253 energy(sigma->0) = -415.95690561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15388 total energy-change (2. order) :-0.1168649E+00 (-0.1235919E-02) number of electron 674.0000010 magnetization 0.4485732 augmentation part 200.2015315 magnetization 0.3266739 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.376035 electrons x Angstroem Tr[quadrupol] -14409.751087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004137 eV added-field ion interaction -22.233640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12701E+00 rms(broyden)= 0.12701E+00 rms(prec ) = 0.13775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 22.8548 3.0619 3.0619 1.8896 1.8896 2.0626 1.5634 1.5634 1.1741 1.1741 0.9158 0.9158 0.7582 0.7582 0.7575 0.7575 0.4119 0.4119 0.6140 0.5430 0.5430 0.5381 0.5381 0.1766 0.4305 0.4305 0.3752 0.1215 0.3433 0.3190 0.2841 0.2787 0.2787 0.2529 0.2463 0.2300 0.2189 0.2004 0.1973 0.1916 0.1706 0.1767 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.41450456 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402786.35385746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31857273 PAW double counting = 61474.06283655 -59852.46418926 entropy T*S EENTRO = 0.00011230 eigenvalues EBANDS = -2385.49465517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07333703 eV energy without entropy = -416.07344933 energy(sigma->0) = -416.07337447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14573 total energy-change (2. order) :-0.1054748E+00 (-0.9125353E-03) number of electron 674.0000010 magnetization 0.2717474 augmentation part 200.2192269 magnetization 0.2928657 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.330746 electrons x Angstroem Tr[quadrupol] -14408.962422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003200 eV added-field ion interaction -18.569042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13921E+00 rms(broyden)= 0.13921E+00 rms(prec ) = 0.15110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 22.9116 3.2495 3.2495 1.8903 1.8903 1.9181 1.5412 1.5412 1.4351 1.4351 0.8735 0.8735 0.7578 0.7578 0.8243 0.8243 0.6816 0.4118 0.4118 0.5465 0.5465 0.5432 0.5432 0.1766 0.4597 0.4329 0.4329 0.1215 0.3418 0.3418 0.3126 0.2797 0.2788 0.2788 0.2466 0.2409 0.2297 0.2205 0.2004 0.1973 0.1916 0.1706 0.1767 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.08003942 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402760.81896515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10854370 PAW double counting = 61479.13074853 -59857.64277867 entropy T*S EENTRO = -0.00025702 eigenvalues EBANDS = -2414.47948140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17881188 eV energy without entropy = -416.17855486 energy(sigma->0) = -416.17872621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14418 total energy-change (2. order) :-0.8816420E-01 (-0.1190710E-02) number of electron 674.0000010 magnetization 0.4404428 augmentation part 200.2325934 magnetization 0.4639194 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.277716 electrons x Angstroem Tr[quadrupol] -14407.864913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002256 eV added-field ion interaction -14.763196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16221E+00 rms(broyden)= 0.16221E+00 rms(prec ) = 0.16859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 22.7858 3.5262 1.7935 1.7935 2.1801 2.1801 1.5885 1.3702 1.3702 0.9758 0.9758 0.1705 0.3788 0.3788 0.7255 0.7255 0.5743 0.5743 0.5922 0.5922 0.4773 0.4773 0.3906 0.3656 0.3656 0.1317 0.3236 0.2893 0.2430 0.2430 0.2691 0.1712 0.1769 0.1913 0.1972 0.1983 0.2099 0.2478 0.2302 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.88682956 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402733.00494077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90901017 PAW double counting = 61489.79915348 -59868.40407351 entropy T*S EENTRO = -0.00025895 eigenvalues EBANDS = -2445.89603478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26697608 eV energy without entropy = -416.26671713 energy(sigma->0) = -416.26688976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14012 total energy-change (2. order) :-0.5967169E-01 (-0.1089559E-02) number of electron 674.0000010 magnetization 0.5391883 augmentation part 200.2222903 magnetization 0.4789288 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.281322 electrons x Angstroem Tr[quadrupol] -14407.460287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002315 eV added-field ion interaction -14.954897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18900E+00 rms(broyden)= 0.18900E+00 rms(prec ) = 0.19253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 22.7264 3.6758 2.4567 1.7813 1.7813 2.1027 1.6513 1.3733 1.3733 0.9780 0.9780 0.7399 0.7399 0.1664 0.3861 0.3861 0.6261 0.6261 0.5798 0.5798 0.4777 0.4777 0.3910 0.3737 0.3737 0.1293 0.3178 0.3178 0.2822 0.2773 0.2252 0.2252 0.1712 0.1769 0.1916 0.1990 0.1974 0.2488 0.2267 0.2374 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.69506943 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402728.84510551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80083128 PAW double counting = 61483.64128252 -59862.11899043 entropy T*S EENTRO = -0.00011399 eigenvalues EBANDS = -2449.94295978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32664777 eV energy without entropy = -416.32653378 energy(sigma->0) = -416.32660977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12869 total energy-change (2. order) : 0.4628359E-02 (-0.6075452E-03) number of electron 674.0000010 magnetization 0.5163442 augmentation part 200.2133258 magnetization 0.3985790 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.283392 electrons x Angstroem Tr[quadrupol] -14407.234756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002349 eV added-field ion interaction -15.064927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21446E+00 rms(broyden)= 0.21446E+00 rms(prec ) = 0.21685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2389 22.6719 3.7756 2.6263 1.7695 1.7695 1.8295 1.8295 1.3791 1.3791 0.9549 0.9549 0.1631 0.7498 0.7498 0.6384 0.6384 0.5491 0.5491 0.3625 0.3625 0.5892 0.5892 0.3896 0.3896 0.3882 0.1286 0.3281 0.3281 0.2925 0.2925 0.2429 0.2429 0.1716 0.1769 0.1916 0.1975 0.1990 0.2248 0.2248 0.2516 0.2516 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.58500465 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402726.55670445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76483575 PAW double counting = 61484.79820126 -59863.25497393 entropy T*S EENTRO = 0.00006579 eigenvalues EBANDS = -2452.10178718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32201941 eV energy without entropy = -416.32208520 energy(sigma->0) = -416.32204134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12619 total energy-change (2. order) : 0.2912233E-01 (-0.5708863E-03) number of electron 674.0000010 magnetization 0.3303402 augmentation part 200.2056052 magnetization 0.1896985 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.294465 electrons x Angstroem Tr[quadrupol] -14407.167654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002537 eV added-field ion interaction -15.653550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24078E+00 rms(broyden)= 0.24078E+00 rms(prec ) = 0.24212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 22.6596 3.8279 2.6310 1.7743 1.7743 1.8227 1.8227 1.3848 1.3848 0.9114 0.9114 0.6984 0.6984 0.1842 0.7490 0.7490 0.6133 0.6133 0.5914 0.5914 0.2461 0.2461 0.3861 0.3861 0.3809 0.3749 0.3749 0.1204 0.2253 0.2253 0.3148 0.2918 0.2654 0.2654 0.1715 0.1761 0.1917 0.1971 0.1997 0.2312 0.2527 0.2424 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.99619487 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402727.17631394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76092082 PAW double counting = 61484.81121149 -59863.26111503 entropy T*S EENTRO = 0.00009261 eigenvalues EBANDS = -2450.86722661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29289708 eV energy without entropy = -416.29298969 energy(sigma->0) = -416.29292795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13083 total energy-change (2. order) : 0.5247086E-01 (-0.8159566E-03) number of electron 674.0000010 magnetization 0.2455628 augmentation part 200.1979761 magnetization 0.1205927 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.311001 electrons x Angstroem Tr[quadrupol] -14407.179665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002830 eV added-field ion interaction -16.532628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27173E+00 rms(broyden)= 0.27173E+00 rms(prec ) = 0.27259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 22.6629 3.8168 2.6895 1.7856 1.7856 1.8215 1.8215 1.3802 1.3802 0.6722 0.9452 0.9452 0.7758 0.7758 0.5066 0.5066 0.1196 0.6533 0.6533 0.5934 0.5934 0.4982 0.4982 0.3957 0.3957 0.3642 0.3642 0.3700 0.1358 0.3168 0.2927 0.1702 0.1753 0.1753 0.2595 0.2595 0.1917 0.1966 0.2019 0.2638 0.2295 0.2295 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.11682375 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402728.66310807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76528555 PAW double counting = 61484.11962126 -59862.57775298 entropy T*S EENTRO = 0.00011603 eigenvalues EBANDS = -2448.44475048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24042622 eV energy without entropy = -416.24054225 energy(sigma->0) = -416.24046490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) : 0.3437408E-01 (-0.1888436E-03) number of electron 674.0000010 magnetization 0.4293578 augmentation part 200.1967006 magnetization 0.3047680 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.322889 electrons x Angstroem Tr[quadrupol] -14407.269463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003050 eV added-field ion interaction -17.164590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28882E+00 rms(broyden)= 0.28882E+00 rms(prec ) = 0.28974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 12.8700 3.0827 1.9143 1.6875 1.6875 1.9914 1.9914 1.2034 1.2034 0.9896 0.9896 0.2026 0.7853 0.7853 0.6761 0.6761 0.2357 0.2357 0.5143 0.5143 0.4702 0.4402 0.3972 0.3972 0.1112 0.3580 0.3128 0.3046 0.1699 0.1740 0.2818 0.1917 0.1993 0.2025 0.2692 0.2552 0.2325 0.2360 0.2377 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.48464149 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402731.08157331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77658426 PAW double counting = 61484.10705349 -59862.57277796 entropy T*S EENTRO = 0.00163281 eigenvalues EBANDS = -2445.36495163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20605215 eV energy without entropy = -416.20768495 energy(sigma->0) = -416.20659642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11470 total energy-change (2. order) :-0.4477717E-01 (-0.3410227E-03) number of electron 674.0000010 magnetization 0.1094086 augmentation part 200.2004022 magnetization -0.0304069 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.304988 electrons x Angstroem Tr[quadrupol] -14407.130397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002721 eV added-field ion interaction -16.212941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26529E+00 rms(broyden)= 0.26529E+00 rms(prec ) = 0.26643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0347 13.6568 2.8823 3.3767 2.1864 1.6268 1.6268 1.6134 1.1760 1.1760 1.1866 1.1866 0.1714 0.8121 0.8121 0.6860 0.6860 0.2655 0.2655 0.5257 0.5257 0.5016 0.4740 0.4740 0.1115 0.4060 0.3859 0.3447 0.3165 0.2989 0.2857 0.1713 0.1736 0.2074 0.2074 0.1918 0.1993 0.2692 0.2477 0.2420 0.2350 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.43661912 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402727.83892235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76510957 PAW double counting = 61483.75733093 -59862.20918019 entropy T*S EENTRO = 0.00024260 eigenvalues EBANDS = -2449.60536771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25082932 eV energy without entropy = -416.25107192 energy(sigma->0) = -416.25091019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13136 total energy-change (2. order) :-0.1037865E+00 (-0.5533219E-03) number of electron 674.0000010 magnetization -0.1021726 augmentation part 200.2138022 magnetization -0.1813141 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.272397 electrons x Angstroem Tr[quadrupol] -14406.710887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002171 eV added-field ion interaction -14.480445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24122E+00 rms(broyden)= 0.24122E+00 rms(prec ) = 0.24290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0996 14.3997 4.7403 3.6834 2.1145 1.5780 1.5780 1.6405 1.6405 1.1816 1.1816 0.9830 0.9830 0.8016 0.8016 0.1535 0.7211 0.6634 0.5260 0.5260 0.2721 0.2721 0.4547 0.4547 0.4172 0.1117 0.3751 0.3519 0.3275 0.3133 0.2824 0.2824 0.1714 0.1741 0.2034 0.2034 0.1920 0.1992 0.2691 0.2478 0.2413 0.2353 0.2334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.16966616 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402716.46024336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67991239 PAW double counting = 61481.05919602 -59859.51393035 entropy T*S EENTRO = -0.00017784 eigenvalues EBANDS = -2462.73237750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35461577 eV energy without entropy = -416.35443793 energy(sigma->0) = -416.35455649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14862 total energy-change (2. order) :-0.1478947E+00 (-0.2136265E-02) number of electron 674.0000010 magnetization -0.0624523 augmentation part 200.2260619 magnetization -0.0724127 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.221020 electrons x Angstroem Tr[quadrupol] -14406.075833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001429 eV added-field ion interaction -11.749292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18277E+00 rms(broyden)= 0.18276E+00 rms(prec ) = 0.18516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1003 14.6743 5.1909 3.7793 2.0355 1.5925 1.5925 1.6614 1.6614 1.1839 1.1839 0.9814 0.8603 0.8603 0.1568 0.7225 0.7225 0.7186 0.5332 0.5332 0.2544 0.2544 0.4604 0.4604 0.3716 0.3716 0.4126 0.3744 0.1128 0.3258 0.3117 0.3082 0.1715 0.1751 0.2034 0.2034 0.1920 0.1996 0.2795 0.2688 0.2478 0.2414 0.2335 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.90156064 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402700.20475697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59382188 PAW double counting = 61483.69216284 -59862.17119020 entropy T*S EENTRO = -0.00031154 eigenvalues EBANDS = -2481.75713585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50251048 eV energy without entropy = -416.50219895 energy(sigma->0) = -416.50240664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11826 total energy-change (2. order) :-0.3329052E-01 (-0.2565094E-03) number of electron 674.0000010 magnetization -0.0236465 augmentation part 200.2282332 magnetization -0.0287003 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.204989 electrons x Angstroem Tr[quadrupol] -14405.899823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001229 eV added-field ion interaction -10.897079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16210E+00 rms(broyden)= 0.16210E+00 rms(prec ) = 0.16506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 14.7212 5.7196 4.0655 2.0391 1.5718 1.5718 1.7065 1.7065 1.2038 1.2038 0.9985 0.8347 0.8347 0.1602 0.7410 0.7410 0.5818 0.5818 0.6315 0.2598 0.2598 0.4965 0.4965 0.4608 0.4608 0.4194 0.1108 0.3780 0.3495 0.3140 0.3140 0.2892 0.1718 0.1726 0.2023 0.2023 0.1920 0.1992 0.2754 0.2689 0.2496 0.2413 0.2343 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.75397330 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402695.78843226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57966295 PAW double counting = 61485.29354606 -59863.77786405 entropy T*S EENTRO = -0.00029000 eigenvalues EBANDS = -2487.03973572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53580100 eV energy without entropy = -416.53551100 energy(sigma->0) = -416.53570433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12104 total energy-change (2. order) :-0.3549248E-01 (-0.2736886E-03) number of electron 674.0000010 magnetization -0.0972966 augmentation part 200.2308296 magnetization -0.1004054 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.186364 electrons x Angstroem Tr[quadrupol] -14405.663044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001016 eV added-field ion interaction -9.907009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13971E+00 rms(broyden)= 0.13971E+00 rms(prec ) = 0.14339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 11.8111 5.6889 3.6298 2.4650 1.6481 1.6481 1.4602 1.0674 1.0674 0.9649 0.9649 1.0348 0.1662 0.6765 0.6765 0.6598 0.5906 0.5906 0.2652 0.2652 0.5041 0.5041 0.4436 0.1102 0.3802 0.3605 0.3172 0.3172 0.3047 0.1690 0.1720 0.1955 0.1908 0.2185 0.2240 0.2299 0.2384 0.2749 0.2669 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.74425643 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402690.22883924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55975834 PAW double counting = 61486.37656813 -59864.86124023 entropy T*S EENTRO = -0.00032981 eigenvalues EBANDS = -2493.60480580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57129348 eV energy without entropy = -416.57096367 energy(sigma->0) = -416.57118354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13964 total energy-change (2. order) :-0.6246974E-01 (-0.7577198E-03) number of electron 674.0000010 magnetization -0.0635429 augmentation part 200.2359341 magnetization -0.0404855 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.163891 electrons x Angstroem Tr[quadrupol] -14405.294513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction -8.712361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10246E+00 rms(broyden)= 0.10245E+00 rms(prec ) = 0.10777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0895 11.9601 5.7437 3.8684 2.4528 1.7007 1.7007 1.8469 1.1350 1.1350 1.0581 1.0581 1.0194 0.1671 0.7044 0.7044 0.6634 0.5638 0.5638 0.2594 0.2594 0.5109 0.5109 0.4422 0.4182 0.4182 0.1115 0.3620 0.3123 0.2967 0.2967 0.1693 0.1723 0.1947 0.1916 0.2741 0.2174 0.2234 0.2319 0.2381 0.2601 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.93913439 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402682.07090305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51552080 PAW double counting = 61486.92834289 -59865.42500536 entropy T*S EENTRO = -0.00036679 eigenvalues EBANDS = -2502.96382480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63376322 eV energy without entropy = -416.63339643 energy(sigma->0) = -416.63364095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14367 total energy-change (2. order) :-0.6205009E-01 (-0.8046633E-03) number of electron 674.0000010 magnetization 0.1078669 augmentation part 200.2366762 magnetization 0.1378779 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.144866 electrons x Angstroem Tr[quadrupol] -14404.884800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction -7.700978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69652E-01 rms(broyden)= 0.69651E-01 rms(prec ) = 0.77766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 11.7735 5.7572 4.8846 2.4387 2.2053 1.6916 1.6916 1.1762 1.1762 1.1256 1.0379 1.0379 0.8109 0.1669 0.6736 0.6736 0.5674 0.5674 0.2681 0.2681 0.5880 0.5119 0.5119 0.4423 0.1096 0.3805 0.3805 0.3462 0.3131 0.1695 0.1723 0.1940 0.1916 0.2949 0.2863 0.2714 0.2175 0.2205 0.2518 0.2500 0.2339 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.95068964 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402674.42542362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47560919 PAW double counting = 61490.38836022 -59868.90797776 entropy T*S EENTRO = -0.00032637 eigenvalues EBANDS = -2511.62008330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69581330 eV energy without entropy = -416.69548694 energy(sigma->0) = -416.69570451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13908 total energy-change (2. order) :-0.4755045E-01 (-0.3853905E-03) number of electron 674.0000010 magnetization -0.0903098 augmentation part 200.2347089 magnetization -0.0891581 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.135317 electrons x Angstroem Tr[quadrupol] -14404.561123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction -7.597095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56584E-01 rms(broyden)= 0.56583E-01 rms(prec ) = 0.66522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1192 12.0764 5.5745 5.2764 2.4677 2.4677 1.7353 1.7353 1.1803 1.1803 1.2680 1.0430 1.0430 0.9112 0.1671 0.6618 0.6618 0.6745 0.5698 0.5698 0.2688 0.2688 0.5117 0.5117 0.4408 0.4408 0.4132 0.1094 0.3535 0.3130 0.1691 0.1725 0.1916 0.1916 0.2936 0.2068 0.2837 0.2172 0.2710 0.2614 0.2549 0.2375 0.2375 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.05465033 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402669.66412821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43742807 PAW double counting = 61492.46346655 -59870.98691606 entropy T*S EENTRO = -0.00033283 eigenvalues EBANDS = -2516.49087032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74336375 eV energy without entropy = -416.74303092 energy(sigma->0) = -416.74325281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12981 total energy-change (2. order) :-0.3919696E-01 (-0.1713732E-03) number of electron 674.0000010 magnetization -0.0661462 augmentation part 200.2322710 magnetization -0.0335569 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.156612 electrons x Angstroem Tr[quadrupol] -14404.624383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000718 eV added-field ion interaction -9.727219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55404E-01 rms(broyden)= 0.55403E-01 rms(prec ) = 0.64582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1294 12.0150 6.1805 5.6582 2.5477 2.5477 1.7037 1.7037 1.1735 1.1735 1.1248 1.1248 1.0011 1.0011 0.1653 0.7490 0.7042 0.7042 0.5553 0.5553 0.2717 0.2717 0.5533 0.5163 0.5163 0.4489 0.1039 0.4017 0.3557 0.3557 0.3147 0.1702 0.1702 0.1882 0.1882 0.1910 0.2929 0.2872 0.2178 0.2718 0.2367 0.2367 0.2548 0.2471 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.92434494 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402673.24814170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38555804 PAW double counting = 61489.45876192 -59867.98206984 entropy T*S EENTRO = -0.00027580 eigenvalues EBANDS = -2510.76407699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78256071 eV energy without entropy = -416.78228491 energy(sigma->0) = -416.78246877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11675 total energy-change (2. order) :-0.3186870E-01 (-0.6132396E-04) number of electron 674.0000010 magnetization -0.0270993 augmentation part 200.2312281 magnetization 0.0024892 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.166537 electrons x Angstroem Tr[quadrupol] -14404.449187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000811 eV added-field ion interaction -13.821829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51160E-01 rms(broyden)= 0.51160E-01 rms(prec ) = 0.60322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9967 5.6184 5.9985 5.9985 2.3065 2.0477 1.4888 1.2584 1.2584 1.1649 1.1649 0.8582 0.8582 0.1727 0.8129 0.5619 0.5619 0.6331 0.6331 0.6212 0.6212 0.5096 0.2220 0.2220 0.1068 0.3805 0.3805 0.1639 0.3297 0.1792 0.1863 0.1907 0.3064 0.2937 0.2937 0.2692 0.2180 0.2578 0.2326 0.2406 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.82964127 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402674.40219371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35488813 PAW double counting = 61488.19145163 -59866.70610264 entropy T*S EENTRO = -0.00029433 eigenvalues EBANDS = -2505.52515846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81442941 eV energy without entropy = -416.81413507 energy(sigma->0) = -416.81433129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11963 total energy-change (2. order) :-0.2669943E-01 (-0.6229762E-04) number of electron 674.0000010 magnetization -0.0464766 augmentation part 200.2275919 magnetization -0.0234255 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.185034 electrons x Angstroem Tr[quadrupol] -14404.420335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001002 eV added-field ion interaction -18.117319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47591E-01 rms(broyden)= 0.47591E-01 rms(prec ) = 0.56400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 6.5206 6.5206 5.5621 2.3010 2.0550 1.6562 1.2549 1.2549 1.1599 1.1599 0.8688 0.8688 0.1746 0.8540 0.5728 0.5728 0.6521 0.6521 0.7006 0.6084 0.5395 0.2292 0.2292 0.1040 0.4031 0.3801 0.3801 0.1653 0.1781 0.1850 0.1915 0.3099 0.3012 0.3012 0.2113 0.2829 0.2695 0.2551 0.2333 0.2456 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.53396103 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402678.73855817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32913085 PAW double counting = 61487.17464919 -59865.68138143 entropy T*S EENTRO = -0.00029828 eigenvalues EBANDS = -2496.90197075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84112884 eV energy without entropy = -416.84083056 energy(sigma->0) = -416.84102941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.2212130E-01 (-0.4693894E-04) number of electron 674.0000010 magnetization -0.0533393 augmentation part 200.2271935 magnetization -0.0249376 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.198350 electrons x Angstroem Tr[quadrupol] -14404.431874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001151 eV added-field ion interaction -20.604721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45557E-01 rms(broyden)= 0.45557E-01 rms(prec ) = 0.54374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0206 6.8700 6.8700 5.5128 2.3124 1.9879 1.8896 1.2565 1.2565 1.1489 1.1489 0.9132 0.8507 0.8507 0.1754 0.7385 0.6797 0.6797 0.5621 0.5621 0.5989 0.5288 0.2409 0.2409 0.4676 0.1025 0.3813 0.3813 0.1644 0.1784 0.1843 0.1915 0.2144 0.3057 0.3057 0.3064 0.2912 0.2282 0.2398 0.2432 0.2556 0.2761 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.04640943 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402681.57829085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30588759 PAW double counting = 61485.91235707 -59864.41533814 entropy T*S EENTRO = -0.00025209 eigenvalues EBANDS = -2491.57736186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86325014 eV energy without entropy = -416.86299805 energy(sigma->0) = -416.86316611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10958 total energy-change (2. order) :-0.9239301E-02 (-0.2667437E-04) number of electron 674.0000010 magnetization -0.0046961 augmentation part 200.2252542 magnetization 0.0227470 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.211330 electrons x Angstroem Tr[quadrupol] -14404.769848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001307 eV added-field ion interaction -16.908881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43485E-01 rms(broyden)= 0.43485E-01 rms(prec ) = 0.52089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0319 7.0782 7.0782 5.4555 2.3183 2.3183 1.7121 1.2881 1.2881 1.3620 1.1498 1.1498 0.8866 0.8866 0.1754 0.7679 0.5481 0.5481 0.6842 0.6364 0.6109 0.6109 0.5306 0.2306 0.2306 0.1001 0.3855 0.3855 0.3915 0.1680 0.1711 0.1772 0.1863 0.1921 0.3089 0.3035 0.3035 0.2884 0.2128 0.2698 0.2565 0.2464 0.2422 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.74209384 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402685.07857613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29291780 PAW double counting = 61484.66788237 -59863.16437684 entropy T*S EENTRO = -0.00028328 eigenvalues EBANDS = -2491.77548591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87248944 eV energy without entropy = -416.87220616 energy(sigma->0) = -416.87239501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11934 total energy-change (2. order) :-0.3036914E-02 (-0.6105039E-04) number of electron 674.0000010 magnetization 0.0026073 augmentation part 200.2224104 magnetization 0.0184541 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.228165 electrons x Angstroem Tr[quadrupol] -14405.055343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001523 eV added-field ion interaction -15.532888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42192E-01 rms(broyden)= 0.42192E-01 rms(prec ) = 0.50157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0488 7.2497 7.2497 5.4563 2.9055 2.3245 1.6832 1.6832 1.3332 1.3332 1.1389 1.1389 0.8604 0.8604 0.1757 0.7573 0.7573 0.5495 0.5495 0.6208 0.6208 0.6172 0.5392 0.4792 0.4465 0.1968 0.1968 0.3741 0.3741 0.1169 0.3118 0.3064 0.3064 0.1623 0.1662 0.1781 0.1879 0.1925 0.2160 0.2815 0.2697 0.2550 0.2357 0.2464 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.11787007 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402690.13628614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28761645 PAW double counting = 61483.44645398 -59861.93305345 entropy T*S EENTRO = -0.00032133 eigenvalues EBANDS = -2488.10114466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87552635 eV energy without entropy = -416.87520503 energy(sigma->0) = -416.87541925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10791 total energy-change (2. order) : 0.1760845E-02 (-0.2639170E-04) number of electron 674.0000010 magnetization -0.0358083 augmentation part 200.2197404 magnetization -0.0224339 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.245551 electrons x Angstroem Tr[quadrupol] -14405.263450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001764 eV added-field ion interaction -15.983834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41021E-01 rms(broyden)= 0.41021E-01 rms(prec ) = 0.48312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 8.7021 6.2951 4.2224 2.5842 2.0719 1.7017 1.4301 1.0471 1.0471 1.0996 1.0996 0.1859 0.8147 0.6848 0.6848 0.6573 0.6229 0.6229 0.5244 0.5244 0.1686 0.1686 0.3971 0.1320 0.3720 0.3434 0.3434 0.1576 0.1663 0.1884 0.1980 0.2815 0.2815 0.3110 0.2798 0.2686 0.2378 0.2378 0.2478 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.66668315 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402695.14979888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28720487 PAW double counting = 61482.48335480 -59860.96529410 entropy T*S EENTRO = -0.00032193 eigenvalues EBANDS = -2482.63893212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87376551 eV energy without entropy = -416.87344358 energy(sigma->0) = -416.87365820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10843 total energy-change (2. order) : 0.1467106E-02 (-0.3253481E-04) number of electron 674.0000010 magnetization -0.0241956 augmentation part 200.2172611 magnetization -0.0061351 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.259664 electrons x Angstroem Tr[quadrupol] -14405.430162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001973 eV added-field ion interaction -16.127768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37550E-01 rms(broyden)= 0.37550E-01 rms(prec ) = 0.44669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0647 9.4486 6.4036 4.4591 2.7312 2.0598 1.6771 1.6771 1.0772 1.0772 1.1020 1.1020 0.1843 0.8212 0.6912 0.6912 0.6534 0.6216 0.6216 0.5356 0.5356 0.0706 0.3979 0.3979 0.3317 0.3317 0.2665 0.2665 0.1569 0.3510 0.3185 0.3185 0.1662 0.1818 0.1904 0.2043 0.2810 0.2731 0.2337 0.2533 0.2473 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.52254099 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402698.74806654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28202187 PAW double counting = 61482.03503527 -59860.51758741 entropy T*S EENTRO = -0.00030668 eigenvalues EBANDS = -2478.88927461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87229840 eV energy without entropy = -416.87199172 energy(sigma->0) = -416.87219618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) : 0.2592859E-02 (-0.3065316E-04) number of electron 674.0000010 magnetization -0.0217783 augmentation part 200.2142960 magnetization -0.0101266 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.275295 electrons x Angstroem Tr[quadrupol] -14405.580950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002217 eV added-field ion interaction -17.098599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34461E-01 rms(broyden)= 0.34460E-01 rms(prec ) = 0.41096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0648 9.6400 6.5682 4.4440 2.7660 2.0275 1.7885 1.7885 1.0907 1.0907 1.1030 1.1030 0.1873 0.8211 0.6523 0.6523 0.6701 0.6701 0.6481 0.5375 0.5375 0.4592 0.4592 0.0765 0.3817 0.3817 0.3640 0.1599 0.1656 0.2016 0.2016 0.1943 0.1943 0.3221 0.3148 0.2839 0.2839 0.2699 0.2368 0.2368 0.2562 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.55146535 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402703.02955151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27934096 PAW double counting = 61481.39527974 -59859.87492187 entropy T*S EENTRO = -0.00033597 eigenvalues EBANDS = -2473.63432094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86970554 eV energy without entropy = -416.86936957 energy(sigma->0) = -416.86959355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9304 total energy-change (2. order) : 0.1740585E-02 (-0.9224543E-05) number of electron 674.0000010 magnetization -0.0293624 augmentation part 200.2126905 magnetization -0.0184514 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.284892 electrons x Angstroem Tr[quadrupol] -14405.629411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002374 eV added-field ion interaction -18.544668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33142E-01 rms(broyden)= 0.33142E-01 rms(prec ) = 0.39465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 9.7806 6.8046 4.4868 3.0491 1.9079 1.9079 1.9479 1.1102 1.1102 1.1208 1.1208 0.7780 0.7780 0.1844 0.8021 0.8021 0.7320 0.6481 0.5626 0.5626 0.5327 0.5327 0.0998 0.1901 0.1901 0.3923 0.3923 0.3620 0.1645 0.1655 0.1851 0.1973 0.3189 0.3154 0.2891 0.2891 0.2596 0.2596 0.2684 0.2409 0.2409 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.10523870 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402705.53959891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27822557 PAW double counting = 61481.23738298 -59859.71782740 entropy T*S EENTRO = -0.00033696 eigenvalues EBANDS = -2469.67438764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86796496 eV energy without entropy = -416.86762800 energy(sigma->0) = -416.86785264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) : 0.4159978E-02 (-0.3746745E-04) number of electron 674.0000010 magnetization -0.0248426 augmentation part 200.2091726 magnetization -0.0130835 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.304695 electrons x Angstroem Tr[quadrupol] -14405.780489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002716 eV added-field ion interaction -20.742812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30050E-01 rms(broyden)= 0.30049E-01 rms(prec ) = 0.35855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0993 10.1089 6.7453 4.4796 3.6693 2.0702 2.0702 1.9105 1.0873 1.0873 1.1524 1.1524 0.8737 0.8737 0.1904 0.7060 0.7060 0.7507 0.6690 0.6491 0.6491 0.5341 0.5341 0.0555 0.2937 0.2937 0.3863 0.3863 0.3562 0.1654 0.1654 0.1796 0.1843 0.2020 0.3198 0.3198 0.2884 0.2884 0.2865 0.2865 0.2685 0.2311 0.2545 0.2455 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.90675395 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402710.98418063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27594180 PAW double counting = 61480.74482526 -59859.22627180 entropy T*S EENTRO = -0.00034934 eigenvalues EBANDS = -2462.02386294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86380498 eV energy without entropy = -416.86345564 energy(sigma->0) = -416.86368854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11614 total energy-change (2. order) : 0.4431569E-02 (-0.4603963E-04) number of electron 674.0000010 magnetization -0.0326780 augmentation part 200.2049859 magnetization -0.0228559 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.328350 electrons x Angstroem Tr[quadrupol] -14405.852201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003154 eV added-field ion interaction -25.292234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26444E-01 rms(broyden)= 0.26444E-01 rms(prec ) = 0.31405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9562 10.4899 3.1749 1.3517 2.0480 2.0480 1.6292 1.3601 1.3601 0.5442 1.1367 1.1367 1.0045 1.0045 0.8876 0.7520 0.6523 0.6368 0.6368 0.5617 0.5617 0.0979 0.1552 0.1552 0.4478 0.4478 0.1633 0.1685 0.1889 0.3460 0.3338 0.3338 0.3124 0.3124 0.2311 0.2691 0.2691 0.2751 0.2724 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.35689348 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402717.24288501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27367136 PAW double counting = 61480.14453824 -59858.62625571 entropy T*S EENTRO = -0.00036959 eigenvalues EBANDS = -2451.20830490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85937341 eV energy without entropy = -416.85900382 energy(sigma->0) = -416.85925021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12033 total energy-change (2. order) : 0.4019734E-02 (-0.5800879E-04) number of electron 674.0000010 magnetization -0.0269048 augmentation part 200.2003399 magnetization -0.0181000 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.352664 electrons x Angstroem Tr[quadrupol] -14405.919293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003638 eV added-field ion interaction -30.321684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21945E-01 rms(broyden)= 0.21944E-01 rms(prec ) = 0.26260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 10.7715 3.3466 2.0388 2.0008 0.8994 0.8994 1.6640 1.5016 1.5016 1.2019 1.2019 1.0592 1.0592 0.9502 0.7387 0.6552 0.6552 0.6693 0.5697 0.5697 0.0782 0.4755 0.4755 0.1123 0.3909 0.3909 0.1689 0.1689 0.1674 0.1889 0.3453 0.3360 0.2259 0.3070 0.2884 0.2884 0.2744 0.2687 0.2526 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.32695934 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402723.85338434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27030044 PAW double counting = 61479.28612848 -59857.76753791 entropy T*S EENTRO = -0.00039212 eigenvalues EBANDS = -2439.56076629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85535368 eV energy without entropy = -416.85496156 energy(sigma->0) = -416.85522297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10636 total energy-change (2. order) : 0.1842884E-02 (-0.2625417E-04) number of electron 674.0000010 magnetization -0.0173351 augmentation part 200.1971901 magnetization -0.0092633 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.368429 electrons x Angstroem Tr[quadrupol] -14405.948143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003971 eV added-field ion interaction -33.875637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19292E-01 rms(broyden)= 0.19291E-01 rms(prec ) = 0.23061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 12.0429 3.3816 2.5700 2.5700 1.1921 2.0452 0.6003 1.4785 1.4785 1.4507 1.0353 1.0353 1.1289 1.1289 0.7529 0.7388 0.7388 0.6689 0.5616 0.5616 0.5460 0.0805 0.0910 0.4551 0.4306 0.3939 0.1739 0.1739 0.1675 0.3553 0.1883 0.3358 0.3106 0.2276 0.2872 0.2872 0.2440 0.2440 0.2483 0.2726 0.2726 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.77267340 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402728.20293704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26732599 PAW double counting = 61478.68840201 -59857.16894808 entropy T*S EENTRO = -0.00041164 eigenvalues EBANDS = -2431.65295416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85351079 eV energy without entropy = -416.85309915 energy(sigma->0) = -416.85337358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11882 total energy-change (2. order) : 0.2450877E-02 (-0.5557880E-04) number of electron 674.0000010 magnetization -0.0100833 augmentation part 200.1919592 magnetization -0.0046446 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.391409 electrons x Angstroem Tr[quadrupol] -14406.082836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004482 eV added-field ion interaction -37.156397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14783E-01 rms(broyden)= 0.14782E-01 rms(prec ) = 0.17812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 13.0346 4.5702 3.1588 1.6849 2.3534 2.0658 1.4959 1.4498 1.4498 1.1341 1.1341 1.0350 1.0350 0.4106 0.7524 0.7524 0.7518 0.6694 0.5971 0.5575 0.5575 0.0639 0.1032 0.4572 0.4388 0.4116 0.1671 0.1783 0.1783 0.1888 0.1888 0.3551 0.3378 0.3204 0.3044 0.2339 0.2448 0.2452 0.2741 0.2741 0.2684 0.2792 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.49140242 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402734.59270746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26250621 PAW double counting = 61477.81102575 -59856.28899322 entropy T*S EENTRO = -0.00044653 eigenvalues EBANDS = -2421.97718580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85105992 eV energy without entropy = -416.85061339 energy(sigma->0) = -416.85091107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) : 0.1234898E-02 (-0.3385948E-04) number of electron 674.0000010 magnetization -0.0064202 augmentation part 200.1878134 magnetization -0.0038493 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.408442 electrons x Angstroem Tr[quadrupol] -14406.224073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004880 eV added-field ion interaction -38.773356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10841E-01 rms(broyden)= 0.10839E-01 rms(prec ) = 0.13297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 13.9977 5.4720 3.2627 1.5692 2.3668 2.0665 1.4903 1.4319 1.4319 0.4315 1.1471 1.1471 1.0497 1.0497 0.7868 0.7868 0.7370 0.6679 0.6679 0.5621 0.5621 0.0693 0.0894 0.4620 0.4611 0.4611 0.1647 0.1671 0.1753 0.1753 0.1874 0.3607 0.3519 0.3398 0.2265 0.3128 0.2982 0.2446 0.2463 0.2585 0.2785 0.2785 0.2689 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.87404491 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402739.32388071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25848405 PAW double counting = 61477.21406620 -59855.68997152 entropy T*S EENTRO = -0.00047107 eigenvalues EBANDS = -2415.62543559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84982502 eV energy without entropy = -416.84935395 energy(sigma->0) = -416.84966800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9005 total energy-change (2. order) : 0.4113217E-03 (-0.1036146E-04) number of electron 674.0000010 magnetization -0.0047817 augmentation part 200.1855357 magnetization -0.0035496 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.417434 electrons x Angstroem Tr[quadrupol] -14406.293835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005098 eV added-field ion interaction -39.626955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86387E-02 rms(broyden)= 0.86379E-02 rms(prec ) = 0.10595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9233 8.3409 2.8123 2.8123 2.3556 2.0766 1.4880 1.4880 1.1012 1.0428 1.0428 0.9489 0.9489 0.8855 0.7762 0.6537 0.6537 0.6563 0.5548 0.5548 0.5460 0.0876 0.3735 0.3735 0.3855 0.2501 0.2501 0.1639 0.1669 0.1746 0.1892 0.3383 0.3119 0.3119 0.2307 0.2388 0.2467 0.2875 0.2682 0.2716 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.02022892 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402741.71519775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25593973 PAW double counting = 61476.93374735 -59855.40825742 entropy T*S EENTRO = -0.00048577 eigenvalues EBANDS = -2412.37872747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84941370 eV energy without entropy = -416.84892793 energy(sigma->0) = -416.84925177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12974 total energy-change (2. order) : 0.9288538E-03 (-0.8660802E-04) number of electron 674.0000010 magnetization -0.0026129 augmentation part 200.1776411 magnetization -0.0020556 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.446375 electrons x Angstroem Tr[quadrupol] -14406.513060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005829 eV added-field ion interaction -42.374350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22865E-02 rms(broyden)= 0.22615E-02 rms(prec ) = 0.25989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 8.3894 2.8570 2.8570 2.3392 2.0733 1.5634 1.5634 1.0678 1.0678 1.1193 0.9166 0.9166 0.9072 0.7857 0.6471 0.6471 0.6600 0.5815 0.5815 0.0828 0.5328 0.4776 0.3799 0.3679 0.1646 0.1665 0.1742 0.1909 0.2262 0.2262 0.2145 0.3273 0.3273 0.3120 0.3120 0.2384 0.2470 0.2536 0.2655 0.2773 0.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.27210221 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402749.29699655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24794098 PAW double counting = 61476.32578857 -59854.79785747 entropy T*S EENTRO = -0.00055728 eigenvalues EBANDS = -2402.04224401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84848484 eV energy without entropy = -416.84792756 energy(sigma->0) = -416.84829908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7796 total energy-change (2. order) :-0.9259780E-04 (-0.3907552E-05) number of electron 674.0000010 magnetization -0.0013590 augmentation part 200.1762835 magnetization -0.0013369 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.450951 electrons x Angstroem Tr[quadrupol] -14406.555647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005949 eV added-field ion interaction -42.808778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12850E-02 rms(broyden)= 0.12789E-02 rms(prec ) = 0.13621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 8.3862 2.7709 2.7709 2.4005 2.2144 1.9737 1.4232 1.1939 0.9385 0.9385 0.9973 0.9973 0.9817 0.8060 0.8060 0.6540 0.6540 0.6371 0.6371 0.0777 0.5479 0.5043 0.1646 0.1658 0.1692 0.1908 0.1908 0.3777 0.3670 0.2599 0.2599 0.3240 0.3240 0.3277 0.3017 0.2884 0.2786 0.2672 0.2672 0.2387 0.2461 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.83755452 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402750.67501835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24760774 PAW double counting = 61476.17903648 -59854.65049951 entropy T*S EENTRO = -0.00056015 eigenvalues EBANDS = -2400.23003688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84857744 eV energy without entropy = -416.84801729 energy(sigma->0) = -416.84839073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6486 total energy-change (2. order) :-0.2335775E-03 (-0.8220923E-06) number of electron 674.0000010 magnetization -0.0024084 augmentation part 200.1767977 magnetization -0.0023988 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.448918 electrons x Angstroem Tr[quadrupol] -14406.540109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005896 eV added-field ion interaction -42.615781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96047E-03 rms(broyden)= 0.95968E-03 rms(prec ) = 0.11613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 8.5414 3.0368 3.0368 2.4655 2.1983 2.1983 1.4983 1.4983 1.1718 1.1718 1.2433 0.9620 0.8844 0.8844 0.7696 0.6499 0.6499 0.6580 0.5857 0.0675 0.5221 0.4806 0.4528 0.3723 0.3588 0.3588 0.1660 0.1679 0.1687 0.2650 0.2650 0.1911 0.1954 0.3247 0.3097 0.3097 0.2376 0.2467 0.2428 0.2665 0.2665 0.2775 0.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.03060517 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402750.12298728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24798520 PAW double counting = 61476.38914132 -59854.85929905 entropy T*S EENTRO = -0.00055890 eigenvalues EBANDS = -2400.97703620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84881102 eV energy without entropy = -416.84825212 energy(sigma->0) = -416.84862472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6544 total energy-change (2. order) :-0.2353906E-03 (-0.9954416E-06) number of electron 674.0000010 magnetization -0.0024758 augmentation part 200.1772848 magnetization -0.0021507 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.446499 electrons x Angstroem Tr[quadrupol] -14407.190885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005832 eV added-field ion interaction -29.064296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11298E-02 rms(broyden)= 0.11288E-02 rms(prec ) = 0.12809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 8.5870 2.9191 2.9191 2.4011 2.4011 2.2193 1.5193 1.5193 1.1470 1.1470 1.2385 0.9912 0.7777 0.7777 0.8108 0.8108 0.6723 0.6514 0.6514 0.5847 0.0654 0.5019 0.5019 0.3933 0.3691 0.3525 0.3525 0.1661 0.1679 0.1687 0.2566 0.2566 0.1914 0.1964 0.3246 0.3089 0.2993 0.2402 0.2402 0.2468 0.2775 0.2621 0.2666 0.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.58215355 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402749.32738053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24677152 PAW double counting = 61476.75129260 -59855.21975303 entropy T*S EENTRO = -0.00055501 eigenvalues EBANDS = -2415.32491422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84904641 eV energy without entropy = -416.84849140 energy(sigma->0) = -416.84886141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4330 total energy-change (2. order) :-0.3334302E-05 (-0.1822708E-06) number of electron 674.0000010 magnetization -0.0024758 augmentation part 200.1772848 magnetization -0.0021507 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.447503 electrons x Angstroem Tr[quadrupol] -14407.538429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005859 eV added-field ion interaction -22.453777 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.19264559 Ewald energy TEWEN = 352745.49270540 -Hartree energ DENC = -402749.56674907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24645502 PAW double counting = 61476.70656183 -59855.17490808 entropy T*S EENTRO = -0.00055637 eigenvalues EBANDS = -2421.69583737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84904974 eV energy without entropy = -416.84849338 energy(sigma->0) = -416.84886429 -------------------------------------------------------------------------------------------------------- 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 -73.6745 2 -73.6646 3 -73.6686 4 -73.6694 5 -73.6783 6 -73.6745 7 -73.6745 8 -73.6787 9 -73.6756 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0.00000 412 5.5922 0.00000 413 5.5961 0.00000 414 5.6380 0.00000 415 5.8349 0.00000 416 5.9102 0.00000 417 5.9840 0.00000 418 6.0088 0.00000 419 6.0351 0.00000 420 6.0841 0.00000 421 6.1141 0.00000 422 6.1315 0.00000 423 6.1508 0.00000 424 6.3302 0.00000 425 6.4175 0.00000 426 6.4548 0.00000 427 6.5390 0.00000 428 6.5776 0.00000 429 6.5844 0.00000 430 6.6524 0.00000 431 6.7095 0.00000 432 6.7470 0.00000 433 6.8446 0.00000 434 6.8819 0.00000 435 6.9207 0.00000 436 6.9936 0.00000 437 7.0395 0.00000 438 7.1959 0.00000 439 7.2702 0.00000 440 7.3118 0.00000 441 7.3345 0.00000 442 7.3558 0.00000 443 7.3738 0.00000 444 7.4108 0.00000 445 7.4259 0.00000 446 7.5097 0.00000 447 7.5865 0.00000 448 7.6276 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.5514 1.00000 2 -21.4345 1.00000 3 -21.0822 1.00000 4 -20.4971 1.00000 5 -11.1849 1.00000 6 -9.3869 1.00000 7 -9.2576 1.00000 8 -8.6983 1.00000 9 -8.3857 1.00000 10 -8.0888 1.00000 11 -8.0866 1.00000 12 -8.0195 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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) -37.70023 E6 (eV) : -19.9331 E8 (eV) : -17.7671 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388381.81459387629.90334************ -484.07103 -163.82743 33.53944 Hartree398693.09505398083.66256************ -301.67486 -111.29000 74.56216 E(xc) -2990.35781 -2990.85193 -3009.85478 -0.73543 -0.23448 -0.20886 Local ************************805093.18950 763.74202 278.22532 -108.57478 n-local 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-.779E+02 0.287E+03 -.531E+01 0.659E+01 -.660E+00 0.130E-03 -.715E-03 0.436E-02 -.498E+02 -.725E+02 -.277E+03 0.535E+02 0.781E+02 0.274E+03 -.365E+01 -.570E+01 0.306E+01 0.265E-03 -.152E-03 0.262E-02 -.423E+02 0.239E+02 -.305E+03 0.498E+02 -.263E+02 0.306E+03 -.756E+01 0.261E+01 -.109E+01 0.183E-02 -.639E-03 0.342E-02 0.162E+02 -.945E+02 -.314E+03 -.162E+02 0.102E+03 0.315E+03 -.526E-01 -.802E+01 -.781E+00 0.867E-03 0.238E-03 0.215E-02 -.241E+01 -.345E+02 -.174E+04 -.356E+02 0.384E+02 0.176E+04 0.370E+02 -.356E+01 -.159E+02 0.957E-03 -.521E-02 0.242E-01 0.172E+03 0.852E+01 -.183E+04 -.208E+03 -.348E+02 0.182E+04 0.363E+02 0.263E+02 0.607E+01 0.679E-02 -.213E-02 0.157E-01 -.286E+03 0.104E+03 -.155E+04 0.326E+03 -.111E+03 0.153E+04 -.408E+02 0.752E+01 0.215E+02 -.161E-01 0.393E-02 0.202E-01 0.173E+03 -.180E+03 -.158E+04 -.204E+03 0.214E+03 0.157E+04 0.327E+02 -.345E+02 0.699E+01 0.147E-01 -.139E-01 0.135E-01 0.239E+02 0.166E+03 -.166E+04 -.266E+02 -.173E+03 0.167E+04 0.271E+01 0.661E+01 -.725E+01 -.513E-03 0.103E-02 0.415E-02 ----------------------------------------------------------------------------------------------- -.517E+02 0.142E+01 -.120E+02 -.426E-12 0.284E-13 -.568E-11 0.517E+02 -.141E+01 0.122E+02 0.879E-02 -.175E-01 -.154E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00387 6.36704 0.01811 0.002504 -0.002838 -0.006715 9.61994 8.76677 0.01328 -0.000685 -0.002082 0.000928 8.23408 6.36725 0.01534 -0.002389 -0.002070 -0.020672 6.84581 8.76800 0.02000 -0.000266 -0.001743 -0.012640 12.38949 3.96481 0.01968 0.005222 -0.003855 -0.008363 11.00597 1.56281 0.02806 0.001233 -0.003642 -0.005911 9.61993 3.96450 0.01908 0.000050 -0.004100 -0.016999 2.69189 1.56663 0.02335 0.000149 0.001035 0.002086 15.16082 8.76682 0.02405 0.003141 -0.002517 -0.007907 13.77291 6.36759 0.01437 0.002122 -0.002426 -0.002841 12.38898 8.76537 0.01988 0.002879 -0.004115 0.004157 5.45942 6.36712 0.01123 0.000639 -0.002854 -0.008513 8.23230 1.56154 0.02422 0.001154 -0.001799 -0.004894 6.84792 3.96328 0.01576 -0.002798 -0.000595 -0.013333 5.46118 1.56378 0.02782 0.000223 -0.002571 0.001607 4.07466 3.96361 0.01896 0.001223 0.001009 -0.007106 12.39023 7.16239 2.31735 0.003868 -0.001288 -0.008101 11.00821 4.75977 2.31311 0.003976 0.001429 -0.026904 9.62180 7.16582 2.31096 0.000859 0.001145 -0.020657 13.77735 4.76192 2.30989 0.007083 0.001227 -0.002291 11.00655 9.56195 2.32179 0.001879 0.004136 -0.007422 4.08481 2.36638 2.32957 0.002371 0.007478 -0.003538 8.23833 9.56970 2.31122 -0.000944 0.006602 -0.013543 12.39960 2.36194 2.32286 0.005414 0.008074 -0.004395 8.23575 4.76069 2.30444 -0.003147 0.002745 -0.022970 6.84639 7.16418 2.30348 0.005343 -0.001135 -0.016985 5.46245 4.76037 2.30500 0.005700 0.006505 -0.010196 15.16107 7.16133 2.30998 0.001459 0.000550 -0.012354 9.62156 2.35800 2.31684 -0.002321 0.007274 -0.012825 13.77503 9.56258 2.32355 0.003647 0.000601 -0.010132 6.84804 2.36182 2.32162 0.004347 0.007739 -0.012297 16.54977 9.56179 2.32608 0.003060 0.005083 -0.016914 5.46880 3.16148 4.58581 0.024644 0.018699 0.030249 4.07278 5.55783 4.55294 0.005674 0.006261 0.004159 2.69510 3.15848 4.58452 0.018590 0.011239 0.012192 12.38879 5.55433 4.56990 0.007689 0.005599 -0.013589 6.84677 0.75880 4.58645 0.005759 0.008320 -0.007012 11.00546 7.96144 4.57968 0.004612 0.011215 -0.017867 4.07778 0.76364 4.58437 0.004219 0.006064 -0.010161 13.77788 7.96599 4.57345 0.004038 0.001595 -0.007690 9.62875 5.55834 4.55663 -0.003609 0.011237 -0.023793 8.24305 3.15417 4.56170 -0.022291 0.011613 -0.010133 6.85401 5.56335 4.54233 0.008380 -0.004385 -0.013322 11.01578 3.14670 4.56990 0.002053 0.012009 -0.024958 8.23344 7.98191 4.55177 0.003421 -0.006689 -0.014878 1.30746 0.76266 4.58521 0.002921 0.009155 -0.017334 5.46265 7.96615 4.56974 0.004268 0.008754 -0.033307 9.62255 0.75801 4.58550 -0.002820 0.013364 -0.016122 6.84795 3.95494 6.83420 -0.002055 0.023941 0.039477 5.45719 1.54721 6.89042 0.011108 0.014442 -0.006226 4.05492 3.96303 6.86610 0.029052 0.030731 0.034563 8.23603 1.55197 6.87946 0.007977 0.010633 -0.010504 5.46492 6.37533 6.81567 0.004702 0.034590 -0.033600 15.15980 8.76127 6.88693 0.007450 0.008524 -0.014029 13.76258 6.36852 6.84527 0.010600 0.008799 0.008220 12.38987 8.76028 6.88664 0.005952 0.014159 -0.010995 2.68603 1.55365 6.89058 0.011755 0.011199 -0.012058 12.38694 3.95663 6.87918 0.005753 0.012274 -0.019397 11.00561 1.55366 6.89051 0.004163 0.013128 -0.025874 9.64452 3.95508 6.83887 0.031154 0.006519 -0.063699 9.62255 8.76706 6.88022 -0.002181 -0.004394 -0.022100 8.25843 6.39185 6.80706 0.021741 0.049479 -0.053196 6.85153 8.76647 6.87923 0.005791 -0.001036 -0.024263 11.00938 6.36230 6.87778 -0.003613 0.004150 -0.029506 8.22371 3.88049 9.28528 0.454225 -0.120632 -0.148439 8.10566 5.36873 8.79956 -0.023044 -0.087129 0.036648 5.56890 4.82058 9.48802 -0.041712 0.151300 -0.034102 4.67442 6.09091 9.44797 -0.062694 -0.201695 -0.024949 7.60173 4.62272 9.22354 -1.011796 0.352942 -1.104461 4.63946 5.11481 9.35290 0.072908 -0.009106 0.179075 8.76621 3.70516 11.08763 -0.849127 0.161674 1.295850 6.53748 4.97814 11.57405 1.220583 -0.834288 0.384058 7.50596 3.89674 11.83981 -0.033236 0.202743 0.131712 ----------------------------------------------------------------------------------- total drift: -0.000310 0.000937 -0.003965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5492771776 eV energy without entropy= -454.5487208100 energy(sigma->0) = -454.54909172 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.274 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.274 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.190 7.832 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.362 0.220 7.206 7.788 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.207 7.782 52 0.375 0.214 7.206 7.796 53 0.372 0.217 7.216 7.804 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.203 7.792 60 0.377 0.218 7.215 7.810 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.221 7.829 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.203 7.794 65 1.180 0.675 0.374 2.229 66 1.156 0.658 0.344 2.159 67 1.160 0.643 0.347 2.150 68 1.172 0.622 0.346 2.141 69 0.148 0.642 0.000 0.790 70 0.148 0.637 0.000 0.785 71 0.156 0.620 0.000 0.776 72 0.156 0.617 0.000 0.774 73 0.525 0.687 0.101 1.313 -------------------------------------------------- tot 29.49 21.43 462.38 513.30 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): 7629.319 User time (sec): 6701.556 System time (sec): 927.763 Elapsed time (sec): 7632.709 Maximum memory used (kb): 218108. Average memory used (kb): N/A Minor page faults: 550940 Major page faults: 9 Voluntary context switches: 3895