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 2024.09.27 09:35:05 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 3 2.77 11 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 2.78 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 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 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 32 2.80 24 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 2.78 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 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 11 2.77 10 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 2.79 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 2.78 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 2.78 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- 40 2.77 19 2.77 36 2.77 21 2.77 28 2.77 38 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 25 2.77 24 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 30 2.77 23 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77 39 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 23 2.77 24 2.77 20 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 47 2.77 27 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 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 26 2.77 28 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 26 2.77 40 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 25 2.77 18 2.77 31 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 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 33 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 29 2.77 26 2.77 46 2.77 28 2.77 30 2.77 23 2.78 24 2.78 6 2.80 4 2.80 9 2.80 33 0.329 0.329 0.158- 49 2.75 22 2.76 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.77 42 2.78 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 43 2.78 47 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 44 2.77 39 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.77 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 38 2.77 33 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 33 2.77 21 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 62 2.76 19 2.76 25 2.77 38 2.77 43 2.78 42 2.78 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78 49 2.78 43 2.78 60 2.79 52 2.82 43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.78 47 2.78 34 2.78 42 2.78 45 2.78 53 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 46 2.75 24 2.75 29 2.76 48 2.76 35 2.77 60 2.77 36 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.831 0.157- 23 2.75 46 2.75 62 2.76 39 2.76 19 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 39 2.77 47 2.77 24 2.77 32 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 46 2.77 45 2.77 40 2.77 28 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 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78 37 2.78 52 2.79 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.74 33 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80 60 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 2.80 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 2.77 49 2.79 50 2.80 53 2.80 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 2.79 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 55 2.79 49 2.79 62 2.80 51 2.80 54 0.911 0.913 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 52 2.77 61 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 51 2.77 50 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 2.82 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.79 52 2.79 42 2.79 49 2.80 62 2.81 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 2.80 60 2.81 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 0.541 0.401 0.320- 69 0.97 66 1.61 66 0.450 0.560 0.303- 69 1.02 65 1.61 62 2.25 49 2.74 67 0.252 0.501 0.326- 70 0.99 68 1.57 68 0.104 0.634 0.325- 70 0.99 67 1.57 53 2.76 69 0.447 0.479 0.318- 65 0.97 66 1.02 70 0.152 0.532 0.322- 68 0.99 67 0.99 71 0.599 0.388 0.381- 72 0.329 0.520 0.399- 73 0.471 0.407 0.406- 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) 0.660946660 0.663145820 0.000633120 0.411155810 0.913075760 0.000450760 0.411134500 0.663168200 0.000557060 0.160882360 0.913211530 0.000692450 0.911015350 0.412957990 0.000698070 0.911335870 0.162786080 0.000974460 0.661245280 0.412925120 0.000679550 0.161248080 0.163161910 0.000813340 0.910911810 0.913078560 0.000819430 0.910679870 0.663188030 0.000497880 0.660990650 0.912928630 0.000673010 0.160849890 0.663156320 0.000390120 0.661222500 0.162629690 0.000838650 0.411293870 0.412778460 0.000551150 0.411150340 0.162883240 0.000966380 0.161127680 0.412808090 0.000685840 0.744575410 0.745986330 0.079758270 0.745059910 0.495745770 0.079635910 0.494726880 0.746321590 0.079549910 0.994684250 0.495960040 0.079504000 0.494845850 0.995875860 0.079905280 0.245259850 0.246453680 0.080217760 0.244756280 0.996701980 0.079546770 0.995455930 0.245997340 0.079952000 0.494979560 0.495795800 0.079325410 0.244440580 0.746166010 0.079257950 0.244845560 0.495764630 0.079327160 0.994536840 0.745873550 0.079487240 0.745063630 0.245582890 0.079740510 0.744477860 0.995955510 0.079974480 0.494686850 0.245989750 0.079921300 0.994782770 0.995920040 0.080046190 0.328660670 0.329315320 0.157895950 0.077898980 0.578866680 0.156696820 0.078609800 0.328954640 0.157809070 0.828214670 0.578480440 0.157319880 0.578030470 0.079006680 0.157877880 0.578084400 0.829164410 0.157657820 0.328056550 0.079558780 0.157814100 0.827885290 0.829710120 0.157413570 0.579090960 0.578908100 0.156857670 0.579405970 0.328433120 0.156988660 0.328464490 0.579569460 0.156298960 0.829871720 0.327651660 0.157300260 0.326920620 0.831432220 0.156662780 0.078232400 0.079496220 0.157846040 0.077822280 0.829826940 0.157258390 0.828489440 0.078956550 0.157843740 0.411658120 0.411804940 0.235078620 0.411628110 0.161087270 0.237208960 0.159159660 0.412800200 0.236366070 0.662089930 0.161552110 0.236774930 0.160831310 0.664154610 0.234557710 0.911096660 0.912546830 0.237069820 0.909694770 0.663339920 0.235623430 0.661363780 0.912378310 0.237073770 0.161358170 0.161867200 0.237231410 0.911271300 0.412092220 0.236842340 0.911820980 0.161804250 0.237221640 0.664165720 0.411943130 0.235365180 0.411388640 0.913218250 0.236875390 0.412048510 0.666012390 0.234224810 0.161430060 0.913166050 0.236824410 0.661747140 0.662685900 0.236807650 0.541247370 0.401075500 0.319824940 0.450183370 0.560306720 0.303117330 0.252231840 0.500566360 0.326355090 0.104064350 0.634161690 0.324845050 0.447174890 0.479375240 0.318402900 0.152085610 0.531715720 0.322085410 0.598512520 0.387607890 0.380916930 0.328763950 0.520489750 0.399191270 0.471040140 0.407261400 0.406283310 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) 0.66094666 0.66314582 0.00063312 0.41115581 0.91307576 0.00045076 0.41113450 0.66316820 0.00055706 0.16088236 0.91321153 0.00069245 0.91101535 0.41295799 0.00069807 0.91133587 0.16278608 0.00097446 0.66124528 0.41292512 0.00067955 0.16124808 0.16316191 0.00081334 0.91091181 0.91307856 0.00081943 0.91067987 0.66318803 0.00049788 0.66099065 0.91292863 0.00067301 0.16084989 0.66315632 0.00039012 0.66122250 0.16262969 0.00083865 0.41129387 0.41277846 0.00055115 0.41115034 0.16288324 0.00096638 0.16112768 0.41280809 0.00068584 0.74457541 0.74598633 0.07975827 0.74505991 0.49574577 0.07963591 0.49472688 0.74632159 0.07954991 0.99468425 0.49596004 0.07950400 0.49484585 0.99587586 0.07990528 0.24525985 0.24645368 0.08021776 0.24475628 0.99670198 0.07954677 0.99545593 0.24599734 0.07995200 0.49497956 0.49579580 0.07932541 0.24444058 0.74616601 0.07925795 0.24484556 0.49576463 0.07932716 0.99453684 0.74587355 0.07948724 0.74506363 0.24558289 0.07974051 0.74447786 0.99595551 0.07997448 0.49468685 0.24598975 0.07992130 0.99478277 0.99592004 0.08004619 0.32866067 0.32931532 0.15789595 0.07789898 0.57886668 0.15669682 0.07860980 0.32895464 0.15780907 0.82821467 0.57848044 0.15731988 0.57803047 0.07900668 0.15787788 0.57808440 0.82916441 0.15765782 0.32805655 0.07955878 0.15781410 0.82788529 0.82971012 0.15741357 0.57909096 0.57890810 0.15685767 0.57940597 0.32843312 0.15698866 0.32846449 0.57956946 0.15629896 0.82987172 0.32765166 0.15730026 0.32692062 0.83143222 0.15666278 0.07823240 0.07949622 0.15784604 0.07782228 0.82982694 0.15725839 0.82848944 0.07895655 0.15784374 0.41165812 0.41180494 0.23507862 0.41162811 0.16108727 0.23720896 0.15915966 0.41280020 0.23636607 0.66208993 0.16155211 0.23677493 0.16083131 0.66415461 0.23455771 0.91109666 0.91254683 0.23706982 0.90969477 0.66333992 0.23562343 0.66136378 0.91237831 0.23707377 0.16135817 0.16186720 0.23723141 0.91127130 0.41209222 0.23684234 0.91182098 0.16180425 0.23722164 0.66416572 0.41194313 0.23536518 0.41138864 0.91321825 0.23687539 0.41204851 0.66601239 0.23422481 0.16143006 0.91316605 0.23682441 0.66174714 0.66268590 0.23680765 0.54124737 0.40107550 0.31982494 0.45018337 0.56030672 0.30311733 0.25223184 0.50056636 0.32635509 0.10406435 0.63416169 0.32484505 0.44717489 0.47937524 0.31840290 0.15208561 0.53171572 0.32208541 0.59851252 0.38760789 0.38091693 0.32876395 0.52048975 0.39919127 0.47104014 0.40726140 0.40628331 position of ions in cartesian coordinates (Angst): 11.00396423 6.36721880 0.01839366 9.62003221 8.76693024 0.01309567 8.23444606 6.36743368 0.01618394 6.84602834 8.76823384 0.02011734 12.38954703 3.96503121 0.02028062 11.00628529 1.56299649 0.02831041 9.62018923 3.96471561 0.01974257 2.69222098 1.56660503 0.02362949 15.16079212 8.76695712 0.02380642 13.77296514 6.36762408 0.01446461 12.38911029 8.76551756 0.01955256 5.45949996 6.36731961 0.01133393 8.23243664 1.56149490 0.02436481 6.84819014 3.96330745 0.01601224 5.46131735 1.56392937 0.02807567 4.07478707 3.96359194 0.01992531 12.39036992 7.16261498 2.31717009 11.00854566 4.75992111 2.31361524 9.62218295 7.16583399 2.31111673 13.77729334 4.76197843 2.30978294 11.00689341 9.56193842 2.32144109 4.08537471 2.36633400 2.33051938 8.23875511 9.56987044 2.31102551 12.40019332 2.36195244 2.32279842 8.23620737 4.76040147 2.30459446 6.84642153 7.16434018 2.30263459 5.46282414 4.76010219 2.30464531 15.16104190 7.16153211 2.30929602 9.62182165 2.35797308 2.31665412 13.77497987 9.56270318 2.32345151 6.84817494 2.36187956 2.32190651 16.54988855 9.56236262 2.32553486 5.46937050 3.16193306 4.58725814 4.07257624 5.55800956 4.55242052 2.69508230 3.15846998 4.58473406 12.38910955 5.55430106 4.57052191 6.84653507 0.75858552 4.58673316 11.00559435 7.96125235 4.58033988 4.07815996 0.76388653 4.58488020 13.77813674 7.96649200 4.57324383 9.62947080 5.55840725 4.55709360 8.24446793 3.15346259 4.56089917 6.85446661 5.56475732 4.54086172 11.01702446 3.14595937 4.56995190 8.23353833 7.98302681 4.55143157 1.30803800 0.76328586 4.58580813 5.46291136 7.96761365 4.56873548 9.62307053 0.75810420 4.58574131 6.84683189 3.95396016 6.82960084 5.45665847 1.54668530 6.89149235 4.05292409 3.96351619 6.86700436 8.23608024 1.55114848 6.87888273 5.46482794 6.37690473 6.81446714 15.15989392 8.76185170 6.88745000 13.76288543 6.36908245 6.84542888 12.39019647 8.76023365 6.88756476 2.68626438 1.55417383 6.89214458 12.38758537 3.95671849 6.88084116 11.00622094 1.55356941 6.89186074 9.64712424 3.95528700 6.83792610 9.62340346 8.76829836 6.88180134 8.26034622 6.39474227 6.80479560 6.85184852 8.76779716 6.88032025 11.01028953 6.36280286 6.87983333 8.22409673 3.85094105 9.29168581 8.09716954 5.37980542 8.80628945 5.57133323 4.80620618 9.48140242 4.66919415 6.08892661 9.43753211 7.61517527 4.60273886 9.25037212 4.63369697 5.10528789 9.35735791 8.78433266 3.72163130 11.06655545 6.53028132 4.99750133 11.59746910 7.48000747 3.91033520 11.80350996 -------------------------------------------------------------------------------------------------------- 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 4626 (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) : 0.4221280E+04 (-0.2538163E+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] -14398.866104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741723 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -403224.99861247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35071466 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00085428 eigenvalues EBANDS = 2470.69611441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.27953984 eV energy without entropy = 4221.27868555 energy(sigma->0) = 4221.27925508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4324637E+04 (-0.3924120E+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] -14398.866104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741723 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -403224.99861247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35071466 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00482482 eigenvalues EBANDS = -1853.93569025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.35794393 eV energy without entropy = -103.35311911 energy(sigma->0) = -103.35633566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3236534E+03 (-0.3020699E+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] -14398.866104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741723 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -403224.99861247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35071466 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00951422 eigenvalues EBANDS = -2177.60345540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.01137004 eV energy without entropy = -427.02088426 energy(sigma->0) = -427.01454145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.8525026E+01 (-0.8419557E+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] -14398.866104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741723 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -403224.99861247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35071466 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01098565 eigenvalues EBANDS = -2186.12995270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.53639590 eV energy without entropy = -435.54738156 energy(sigma->0) = -435.54005779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.2986856E+00 (-0.2978410E+00) number of electron 674.0000008 magnetization 69.8698564 augmentation part 188.3014134 magnetization 53.6400126 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.866104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98500E+01 rms(broyden)= 0.98496E+01 rms(prec ) = 0.99278E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741723 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -403224.99861247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35071466 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01105898 eigenvalues EBANDS = -2186.42871157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.83508146 eV energy without entropy = -435.84614043 energy(sigma->0) = -435.83876778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4575352E+02 (-0.1112936E+02) number of electron 674.0000009 magnetization 67.3160863 augmentation part 199.4422558 magnetization 50.7654457 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.889515 electrons x Angstroem Tr[quadrupol] -14385.574946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023148 eV added-field ion interaction 10.128088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73638E+01 rms(broyden)= 0.73631E+01 rms(prec ) = 0.79569E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8701 0.8701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.75722197 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402379.15101113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76920726 PAW double counting = 51984.77071690 -50276.72840633 entropy T*S EENTRO = 0.00564425 eigenvalues EBANDS = -2911.22606121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.08156027 eV energy without entropy = -390.08720452 energy(sigma->0) = -390.08344168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.4251039E+03 (-0.4443621E+02) number of electron 674.0000008 magnetization 65.8646724 augmentation part 181.5554160 magnetization 45.8859707 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.644857 electrons x Angstroem Tr[quadrupol] -14405.899868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.291722 eV added-field ion interaction -75.658863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15120E+02 rms(broyden)= 0.15120E+02 rms(prec ) = 0.20466E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5778 1.0191 0.1365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.70169566 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -403174.44279226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.56382916 PAW double counting = 55564.66788505 -53886.94701653 entropy T*S EENTRO = -0.00002719 eigenvalues EBANDS = -2416.45013550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -815.18543359 eV energy without entropy = -815.18540640 energy(sigma->0) = -815.18542452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9950 total energy-change (2. order) : 0.3235661E+03 (-0.1064801E+02) number of electron 674.0000009 magnetization 62.9027801 augmentation part 195.2624069 magnetization 50.5493583 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.534141 electrons x Angstroem Tr[quadrupol] -14402.045916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.068854 eV added-field ion interaction 35.776967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90447E+01 rms(broyden)= 0.90444E+01 rms(prec ) = 0.10148E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6091 1.3542 0.3142 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.36039500 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402988.72084663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13165255 PAW double counting = 57418.07424299 -55764.11793609 entropy T*S EENTRO = 0.00334242 eigenvalues EBANDS = -2367.07127151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.61929324 eV energy without entropy = -491.62263566 energy(sigma->0) = -491.62040738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.6428094E+02 (-0.6742176E+01) number of electron 674.0000009 magnetization 59.9672732 augmentation part 199.6224817 magnetization 50.0743491 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.806115 electrons x Angstroem Tr[quadrupol] -14381.236031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019010 eV added-field ion interaction -23.609301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61740E+01 rms(broyden)= 0.61738E+01 rms(prec ) = 0.84887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7150 1.7051 0.6862 0.3495 0.1190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.02396993 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402328.96121169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.12902535 PAW double counting = 60264.75010187 -58642.36983438 entropy T*S EENTRO = -0.01150338 eigenvalues EBANDS = -2875.62003144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.33835572 eV energy without entropy = -427.32685234 energy(sigma->0) = -427.33452126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) : 0.5519573E+02 (-0.3656454E+01) number of electron 674.0000009 magnetization 57.6617899 augmentation part 200.0769600 magnetization 41.6913019 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.715803 electrons x Angstroem Tr[quadrupol] -14407.168792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.086126 eV added-field ion interaction -60.490583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28443E+01 rms(broyden)= 0.28441E+01 rms(prec ) = 0.38275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 1.8549 0.6604 0.6604 0.3337 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.07557326 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402963.61602136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.12916431 PAW double counting = 60902.52575495 -59274.94814852 entropy T*S EENTRO = 0.01817598 eigenvalues EBANDS = -2159.04825526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.14262862 eV energy without entropy = -372.16080459 energy(sigma->0) = -372.14868727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.1341467E+02 (-0.1690171E+01) number of electron 674.0000009 magnetization 56.3075956 augmentation part 200.8304702 magnetization 40.4655095 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.248325 electrons x Angstroem Tr[quadrupol] -14410.668939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001804 eV added-field ion interaction 8.754677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40694E+01 rms(broyden)= 0.40688E+01 rms(prec ) = 0.54490E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7191 2.1687 0.7247 0.5003 0.5003 0.2992 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.40515418 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402966.25164082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.44094715 PAW double counting = 61569.57357768 -59947.16395567 entropy T*S EENTRO = -0.01808615 eigenvalues EBANDS = -2231.26441978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.55729540 eV energy without entropy = -385.53920925 energy(sigma->0) = -385.55126668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9942 total energy-change (2. order) : 0.1234376E+02 (-0.4596338E+00) number of electron 674.0000009 magnetization 55.1495127 augmentation part 200.9632182 magnetization 40.0341712 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.279838 electrons x Angstroem Tr[quadrupol] -14405.316537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002291 eV added-field ion interaction 9.030765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23088E+01 rms(broyden)= 0.23087E+01 rms(prec ) = 0.28379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 2.0776 0.5527 0.5527 0.5674 0.5674 0.1213 0.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.68075549 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402871.98110143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.04995650 PAW double counting = 62086.71290215 -60470.52145538 entropy T*S EENTRO = -0.01143850 eigenvalues EBANDS = -2306.86428069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.21353384 eV energy without entropy = -373.20209534 energy(sigma->0) = -373.20972101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.2117474E+01 (-0.1591369E+00) number of electron 674.0000009 magnetization 54.1795914 augmentation part 201.0865204 magnetization 38.4496117 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.420035 electrons x Angstroem Tr[quadrupol] -14401.017064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005161 eV added-field ion interaction 11.048663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14951E+01 rms(broyden)= 0.14950E+01 rms(prec ) = 0.17634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6467 2.0838 0.6545 0.6545 0.1214 0.5287 0.4217 0.4217 0.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.69578271 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402780.65937940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99147273 PAW double counting = 61911.94290192 -60293.69221674 entropy T*S EENTRO = -0.00998770 eigenvalues EBANDS = -2400.08576156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.09606001 eV energy without entropy = -371.08607231 energy(sigma->0) = -371.09273078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.2870956E+01 (-0.1088279E+00) number of electron 674.0000009 magnetization 51.6691407 augmentation part 200.9987506 magnetization 35.8543602 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.440422 electrons x Angstroem Tr[quadrupol] -14399.068158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005675 eV added-field ion interaction 14.213009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12708E+01 rms(broyden)= 0.12708E+01 rms(prec ) = 0.13737E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6752 2.1216 0.9017 0.9017 0.5922 0.4665 0.4665 0.1214 0.2962 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.85961588 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402741.97629533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.14418435 PAW double counting = 61930.50843880 -60312.09614068 entropy T*S EENTRO = -0.00987888 eigenvalues EBANDS = -2442.11806799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.96701584 eV energy without entropy = -373.95713696 energy(sigma->0) = -373.96372288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10994 total energy-change (2. order) :-0.7647258E+01 (-0.1905029E+00) number of electron 674.0000009 magnetization 49.1359035 augmentation part 200.9917750 magnetization 33.6942812 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.382758 electrons x Angstroem Tr[quadrupol] -14395.956108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004286 eV added-field ion interaction 22.630150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14338E+01 rms(broyden)= 0.14337E+01 rms(prec ) = 0.17350E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 2.1104 1.0141 1.0141 0.7241 0.5753 0.5753 0.4478 0.1214 0.2744 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.27814517 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402686.30094858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.97434675 PAW double counting = 62058.13846286 -60440.22420591 entropy T*S EENTRO = -0.01291793 eigenvalues EBANDS = -2508.18828443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.61427404 eV energy without entropy = -381.60135611 energy(sigma->0) = -381.60996806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11212 total energy-change (2. order) :-0.5887446E+01 (-0.2216756E+00) number of electron 674.0000009 magnetization 47.3707550 augmentation part 200.4811087 magnetization 32.0475752 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.218084 electrons x Angstroem Tr[quadrupol] -14397.372324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001391 eV added-field ion interaction 14.846012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13685E+01 rms(broyden)= 0.13684E+01 rms(prec ) = 0.17273E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7012 2.0454 1.0128 1.0128 1.0462 0.6199 0.6199 0.1214 0.3709 0.3709 0.2955 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.49690176 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402752.80101903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.45899122 PAW double counting = 62044.53399838 -60424.51885988 entropy T*S EENTRO = -0.00671207 eigenvalues EBANDS = -2438.38614834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.50171993 eV energy without entropy = -387.49500786 energy(sigma->0) = -387.49948257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10698 total energy-change (2. order) :-0.1590106E+01 (-0.1190487E+00) number of electron 674.0000009 magnetization 45.0590916 augmentation part 200.1507607 magnetization 29.9509465 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.166417 electrons x Angstroem Tr[quadrupol] -14399.267265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000810 eV added-field ion interaction 5.867027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88482E+00 rms(broyden)= 0.88479E+00 rms(prec ) = 0.10793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7262 1.9026 1.9026 0.9055 0.9055 0.6653 0.6653 0.4536 0.4536 0.1214 0.2909 0.2520 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.51849862 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402817.87028593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.16119423 PAW double counting = 61974.11080378 -60352.48305543 entropy T*S EENTRO = -0.00727267 eigenvalues EBANDS = -2366.24283612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09182550 eV energy without entropy = -389.08455283 energy(sigma->0) = -389.08940127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) :-0.3691885E+01 (-0.9532218E-01) number of electron 674.0000009 magnetization 43.1868723 augmentation part 200.1437324 magnetization 28.9726021 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.116294 electrons x Angstroem Tr[quadrupol] -14399.850934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction 5.487870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77238E+00 rms(broyden)= 0.77237E+00 rms(prec ) = 0.92027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 2.0812 2.0812 0.9416 0.7041 0.7041 0.7706 0.4803 0.4803 0.1214 0.3223 0.2635 0.2635 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.13975566 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402826.79865232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.36267649 PAW double counting = 61915.54788050 -60293.82457962 entropy T*S EENTRO = -0.00409530 eigenvalues EBANDS = -2357.92782396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.78371053 eV energy without entropy = -392.77961522 energy(sigma->0) = -392.78234542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10511 total energy-change (2. order) :-0.2187915E+01 (-0.5087864E-01) number of electron 674.0000009 magnetization 40.9080913 augmentation part 200.2758598 magnetization 27.3701302 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.152681 electrons x Angstroem Tr[quadrupol] -14399.347556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000682 eV added-field ion interaction 8.116016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68872E+00 rms(broyden)= 0.68871E+00 rms(prec ) = 0.81889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7341 2.1555 2.1555 0.8164 0.8164 0.8416 0.8416 0.5359 0.5359 0.1214 0.3658 0.3658 0.2896 0.2407 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.76761564 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402805.73923739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.64732129 PAW double counting = 61865.56250149 -60244.06794822 entropy T*S EENTRO = -0.01077323 eigenvalues EBANDS = -2381.85223307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.97162548 eV energy without entropy = -394.96085224 energy(sigma->0) = -394.96803440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.2390370E+01 (-0.5841934E-01) number of electron 674.0000009 magnetization 38.9965174 augmentation part 200.3726437 magnetization 26.4578070 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.229588 electrons x Angstroem Tr[quadrupol] -14398.951150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001542 eV added-field ion interaction 12.204140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67112E+00 rms(broyden)= 0.67111E+00 rms(prec ) = 0.76149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7341 2.1925 2.1925 0.9531 0.9531 0.8174 0.8174 0.5727 0.5727 0.4097 0.4097 0.1214 0.2969 0.2708 0.2374 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.85487900 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402787.30928981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.84456333 PAW double counting = 61792.76061213 -60171.11005848 entropy T*S EENTRO = -0.01615010 eigenvalues EBANDS = -2405.10767948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.36199538 eV energy without entropy = -397.34584528 energy(sigma->0) = -397.35661202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.1727929E+01 (-0.3622367E-01) number of electron 674.0000009 magnetization 35.1729861 augmentation part 200.4133420 magnetization 23.3838750 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.270439 electrons x Angstroem Tr[quadrupol] -14398.595156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002140 eV added-field ion interaction 12.761871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65595E+00 rms(broyden)= 0.65595E+00 rms(prec ) = 0.74384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8063 2.6560 2.3552 1.3732 1.3732 0.7173 0.7173 0.6214 0.6214 0.5377 0.5377 0.1214 0.3345 0.2854 0.2439 0.1943 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.41201246 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402778.89243114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.59568990 PAW double counting = 61748.29249271 -60126.50354518 entropy T*S EENTRO = -0.01793106 eigenvalues EBANDS = -2414.69734049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.08992477 eV energy without entropy = -399.07199371 energy(sigma->0) = -399.08394775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12333 total energy-change (2. order) :-0.3048326E+01 (-0.1076054E+00) number of electron 674.0000009 magnetization 30.1982220 augmentation part 200.3689105 magnetization 19.7659832 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.259383 electrons x Angstroem Tr[quadrupol] -14398.790283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001968 eV added-field ion interaction 11.466234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68454E+00 rms(broyden)= 0.68453E+00 rms(prec ) = 0.77602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 4.1312 2.3899 1.5158 1.5158 0.7503 0.7503 0.7942 0.5455 0.5455 0.4651 0.4651 0.1214 0.3230 0.2848 0.2433 0.1946 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.11654750 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402783.84632117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.49324643 PAW double counting = 61664.67725680 -60042.36175699 entropy T*S EENTRO = -0.01553018 eigenvalues EBANDS = -2409.92282072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.13825031 eV energy without entropy = -402.12272012 energy(sigma->0) = -402.13307358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12844 total energy-change (2. order) :-0.3615909E+01 (-0.1534127E+00) number of electron 674.0000009 magnetization 25.8772187 augmentation part 200.1993105 magnetization 17.2472056 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.138074 electrons x Angstroem Tr[quadrupol] -14400.238267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000558 eV added-field ion interaction 6.103692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54258E+00 rms(broyden)= 0.54257E+00 rms(prec ) = 0.58915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9627 5.6197 2.3526 1.5904 1.5904 0.7775 0.7775 0.7675 0.5590 0.5590 0.5084 0.5084 0.1214 0.3660 0.3122 0.2839 0.2423 0.1942 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.75541565 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402813.87647731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.88724393 PAW double counting = 61536.26729488 -59912.80003933 entropy T*S EENTRO = -0.01605649 eigenvalues EBANDS = -2376.69266886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.75415950 eV energy without entropy = -405.73810301 energy(sigma->0) = -405.74880733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12384 total energy-change (2. order) :-0.3180504E+01 (-0.9635711E-01) number of electron 674.0000009 magnetization 23.9143585 augmentation part 200.0798208 magnetization 17.1245039 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.004448 electrons x Angstroem Tr[quadrupol] -14402.059881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.196606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48338E+00 rms(broyden)= 0.48336E+00 rms(prec ) = 0.49058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9475 6.0010 2.3822 1.6172 1.6172 0.7862 0.7862 0.7084 0.5656 0.5656 0.5240 0.4336 0.4336 0.1214 0.3098 0.2876 0.2396 0.2312 0.1940 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84888712 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402845.10153411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30450722 PAW double counting = 61450.80378649 -59826.84769621 entropy T*S EENTRO = -0.02670052 eigenvalues EBANDS = -2340.63704156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93466355 eV energy without entropy = -408.90796302 energy(sigma->0) = -408.92576337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11059 total energy-change (2. order) :-0.1627986E+01 (-0.1829310E-01) number of electron 674.0000009 magnetization 23.9448793 augmentation part 200.0401497 magnetization 18.1294935 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.078484 electrons x Angstroem Tr[quadrupol] -14402.966211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction -3.469427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48029E+00 rms(broyden)= 0.48028E+00 rms(prec ) = 0.48272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 5.9018 2.3517 1.6041 1.6041 0.7837 0.7837 0.7106 0.5625 0.5625 0.5820 0.4409 0.4409 0.1214 0.3168 0.2866 0.2524 0.2440 0.1941 0.1981 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.18267429 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402859.38209424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85817587 PAW double counting = 61419.59824104 -59795.54412283 entropy T*S EENTRO = -0.02856237 eigenvalues EBANDS = -2322.96808971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56264992 eV energy without entropy = -410.53408755 energy(sigma->0) = -410.55312913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10783 total energy-change (2. order) :-0.2274041E+00 (-0.1325438E-02) number of electron 674.0000009 magnetization 23.9435912 augmentation part 200.0414977 magnetization 18.1128602 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.077178 electrons x Angstroem Tr[quadrupol] -14402.961738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction -3.411738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47876E+00 rms(broyden)= 0.47876E+00 rms(prec ) = 0.48122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 5.8994 2.3530 1.6035 1.6035 0.7844 0.7844 0.7136 0.5632 0.5632 0.5711 0.4426 0.4426 0.2451 0.1214 0.3164 0.2868 0.2455 0.2455 0.1941 0.1980 0.0516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.24036953 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402859.20321374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62863014 PAW double counting = 61420.24593712 -59796.20140816 entropy T*S EENTRO = -0.02858259 eigenvalues EBANDS = -2323.19291439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79005407 eV energy without entropy = -410.76147148 energy(sigma->0) = -410.78052654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.4986006E-01 (-0.3763364E-03) number of electron 674.0000009 magnetization 24.3170771 augmentation part 200.0421177 magnetization 18.5071052 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.074299 electrons x Angstroem Tr[quadrupol] -14402.996369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction -3.284456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48248E+00 rms(broyden)= 0.48248E+00 rms(prec ) = 0.48467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8689 5.8934 2.3153 1.6009 1.6009 0.7825 0.7825 0.7547 0.4490 0.4490 0.5629 0.5629 0.5396 0.4652 0.4652 0.1214 0.3146 0.2986 0.2622 0.2622 0.2408 0.1942 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36766435 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402859.19019603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56263288 PAW double counting = 61419.37000075 -59795.32143839 entropy T*S EENTRO = -0.02865773 eigenvalues EBANDS = -2323.32104798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83991413 eV energy without entropy = -410.81125639 energy(sigma->0) = -410.83036155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11021 total energy-change (2. order) : 0.1468297E+00 (-0.9325885E-03) number of electron 674.0000009 magnetization 24.3245482 augmentation part 200.0433474 magnetization 18.2483085 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.073115 electrons x Angstroem Tr[quadrupol] -14402.897800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -3.232122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47775E+00 rms(broyden)= 0.47775E+00 rms(prec ) = 0.48186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8660 5.9323 2.2832 1.5984 1.5984 0.6911 0.6911 0.7827 0.7827 0.7940 0.5673 0.5673 0.4970 0.4970 0.4779 0.1214 0.3335 0.3214 0.2779 0.1941 0.1983 0.2440 0.2333 0.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.42000296 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402860.14388533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73249816 PAW double counting = 61435.11267408 -59811.18456021 entropy T*S EENTRO = -0.02877269 eigenvalues EBANDS = -2322.32216940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.69308440 eV energy without entropy = -410.66431171 energy(sigma->0) = -410.68349350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13760 total energy-change (2. order) : 0.2441866E+00 (-0.4228135E-02) number of electron 674.0000009 magnetization 24.0611838 augmentation part 200.0424513 magnetization 17.7426883 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.114876 electrons x Angstroem Tr[quadrupol] -14403.085678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000386 eV added-field ion interaction -5.078203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45336E+00 rms(broyden)= 0.45336E+00 rms(prec ) = 0.45744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 6.0280 2.2624 1.6125 1.6125 0.9445 0.9445 0.7841 0.7841 0.7832 0.5722 0.5722 0.4814 0.4814 0.4964 0.4363 0.4363 0.1214 0.3197 0.2847 0.2747 0.2424 0.1941 0.1983 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.57369271 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402868.69972559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.08157226 PAW double counting = 61448.41584593 -59824.65473777 entropy T*S EENTRO = -0.02747094 eigenvalues EBANDS = -2311.85920247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44889785 eV energy without entropy = -410.42142691 energy(sigma->0) = -410.43974087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14737 total energy-change (2. order) : 0.4120121E+00 (-0.6122707E-02) number of electron 674.0000009 magnetization 22.4314782 augmentation part 200.0436556 magnetization 15.9408118 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.171385 electrons x Angstroem Tr[quadrupol] -14403.580416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000859 eV added-field ion interaction -6.553515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46480E+00 rms(broyden)= 0.46480E+00 rms(prec ) = 0.47271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9119 6.4807 2.2371 1.6639 1.6639 1.1577 1.1577 0.7914 0.7914 0.7039 0.7039 0.6880 0.6880 0.5546 0.5546 0.4401 0.4401 0.1214 0.3198 0.2999 0.2782 0.2496 0.2411 0.1942 0.1983 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.09790688 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402881.76839694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60561770 PAW double counting = 61454.33081577 -59830.72691292 entropy T*S EENTRO = -0.02574108 eigenvalues EBANDS = -2297.27130321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03688577 eV energy without entropy = -410.01114469 energy(sigma->0) = -410.02830541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16974 total energy-change (2. order) : 0.1278461E+01 (-0.2872239E-01) number of electron 674.0000009 magnetization 19.2514950 augmentation part 200.0675103 magnetization 12.9432940 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.338667 electrons x Angstroem Tr[quadrupol] -14404.994797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003355 eV added-field ion interaction -11.939707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64191E+00 rms(broyden)= 0.64190E+00 rms(prec ) = 0.65810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 7.2390 2.2241 1.7746 1.7746 1.1722 1.1722 0.9256 0.9256 0.7712 0.7712 0.6901 0.6901 0.5555 0.5555 0.4563 0.4563 0.1214 0.3248 0.3186 0.2796 0.2454 0.2378 0.2378 0.1942 0.1984 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.70921882 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402912.47780027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.14484222 PAW double counting = 61452.35389464 -59829.16197207 entropy T*S EENTRO = -0.02252373 eigenvalues EBANDS = -2261.02521260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75842496 eV energy without entropy = -408.73590123 energy(sigma->0) = -408.75091705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17163 total energy-change (2. order) : 0.5111451E+00 (-0.4386638E-01) number of electron 674.0000009 magnetization 19.4607539 augmentation part 199.4099113 magnetization 14.0688482 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.560632 electrons x Angstroem Tr[quadrupol] -14407.087770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009195 eV added-field ion interaction -14.746951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10392E+01 rms(broyden)= 0.10382E+01 rms(prec ) = 0.11275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9052 7.2921 2.1950 1.7290 1.7290 1.1831 1.1831 0.8998 0.8998 0.7709 0.7709 0.6896 0.6896 0.5562 0.5562 0.4550 0.4550 0.1214 0.0647 0.3205 0.3205 0.2788 0.2489 0.2328 0.2328 0.1941 0.1984 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.89613506 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402950.96519788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.15351903 PAW double counting = 61436.19752801 -59813.37386684 entropy T*S EENTRO = -0.03425926 eigenvalues EBANDS = -2219.84226600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.24727986 eV energy without entropy = -408.21302060 energy(sigma->0) = -408.23586011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12745 total energy-change (2. order) :-0.3014557E+00 (-0.3944293E-02) number of electron 674.0000009 magnetization 15.4133333 augmentation part 199.2938915 magnetization 10.0633442 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.558669 electrons x Angstroem Tr[quadrupol] -14407.240205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009131 eV added-field ion interaction -16.362149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10705E+01 rms(broyden)= 0.10704E+01 rms(prec ) = 0.11793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 7.7935 2.1972 1.7769 1.7769 1.1533 1.1533 0.9815 0.9815 0.7733 0.7733 0.6760 0.6760 0.5571 0.5571 0.4587 0.4587 0.1214 0.2135 0.2135 0.3222 0.3172 0.2778 0.2463 0.2294 0.2294 0.1942 0.1984 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.28100197 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402956.48672541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06471184 PAW double counting = 61436.71187153 -59813.82131807 entropy T*S EENTRO = -0.03325243 eigenvalues EBANDS = -2212.98615305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.54873559 eV energy without entropy = -408.51548316 energy(sigma->0) = -408.53765145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15954 total energy-change (2. order) :-0.7331210E+00 (-0.4004332E-01) number of electron 674.0000009 magnetization 14.4656373 augmentation part 199.6365287 magnetization 10.0885951 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.656951 electrons x Angstroem Tr[quadrupol] -14407.981033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012626 eV added-field ion interaction -25.120873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10661E+01 rms(broyden)= 0.10655E+01 rms(prec ) = 0.11007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 8.4375 2.1627 1.9258 1.9258 1.1053 1.1053 1.0581 1.0581 0.7752 0.7752 0.6925 0.6925 0.5560 0.5560 0.4596 0.4596 0.2176 0.1214 0.3107 0.3107 0.3142 0.3142 0.2737 0.2456 0.2402 0.1984 0.1942 0.1925 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.51878215 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402969.53073402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49517262 PAW double counting = 61419.37969292 -59796.61333072 entropy T*S EENTRO = -0.03282805 eigenvalues EBANDS = -2191.21973954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28185661 eV energy without entropy = -409.24902856 energy(sigma->0) = -409.27091392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12985 total energy-change (2. order) :-0.2625252E+00 (-0.4479613E-02) number of electron 674.0000009 magnetization 13.0309508 augmentation part 199.9785856 magnetization 9.6904326 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.670725 electrons x Angstroem Tr[quadrupol] -14408.059745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013161 eV added-field ion interaction -25.647584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10274E+01 rms(broyden)= 0.10268E+01 rms(prec ) = 0.10485E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9045 8.5809 2.1522 1.9413 1.9413 1.0929 1.0929 1.0831 1.0831 0.7757 0.7757 0.6937 0.6937 0.5561 0.5561 0.4560 0.4560 0.2244 0.3185 0.3185 0.1214 0.3118 0.3118 0.2748 0.2438 0.2345 0.1985 0.1942 0.1929 0.1699 0.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.99153655 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402967.62140883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31157210 PAW double counting = 61421.60067376 -59798.86145987 entropy T*S EENTRO = -0.02932435 eigenvalues EBANDS = -2192.65709916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54438177 eV energy without entropy = -409.51505742 energy(sigma->0) = -409.53460699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13808 total energy-change (2. order) :-0.2857344E+00 (-0.4100840E-02) number of electron 674.0000009 magnetization 14.5906228 augmentation part 199.7997251 magnetization 12.1965176 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.738172 electrons x Angstroem Tr[quadrupol] -14408.709724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015941 eV added-field ion interaction -28.226672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10944E+01 rms(broyden)= 0.10942E+01 rms(prec ) = 0.11173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8864 8.4538 2.1610 1.9191 1.9191 1.1139 1.1139 1.0606 1.0606 0.7763 0.7763 0.4522 0.6892 0.6892 0.5562 0.5562 0.4709 0.4709 0.1806 0.1214 0.2956 0.2956 0.3167 0.3167 0.2752 0.2429 0.2267 0.2267 0.1941 0.1983 0.1738 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.40966808 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402979.71360451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.14899518 PAW double counting = 61421.07689942 -59798.52501397 entropy T*S EENTRO = -0.02812227 eigenvalues EBANDS = -2177.92006611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83011616 eV energy without entropy = -409.80199388 energy(sigma->0) = -409.82074207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12822 total energy-change (2. order) : 0.1547998E+00 (-0.3604010E-02) number of electron 674.0000009 magnetization 17.5284977 augmentation part 199.8719333 magnetization 14.2923116 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.687882 electrons x Angstroem Tr[quadrupol] -14408.193396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013843 eV added-field ion interaction -26.303642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10134E+01 rms(broyden)= 0.10134E+01 rms(prec ) = 0.10352E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 8.1756 1.8390 2.1470 1.9005 1.9005 1.0608 1.0608 1.1118 1.1118 0.7798 0.7798 0.6944 0.6944 0.5565 0.5565 0.4630 0.4630 0.1930 0.3717 0.3717 0.1214 0.3240 0.2866 0.2866 0.2428 0.2432 0.2432 0.1941 0.1982 0.2046 0.1772 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.33479677 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402971.67733634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.21082811 PAW double counting = 61421.23309556 -59798.50038781 entropy T*S EENTRO = -0.03446648 eigenvalues EBANDS = -2187.96297417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67531634 eV energy without entropy = -409.64084985 energy(sigma->0) = -409.66382751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14964 total energy-change (2. order) : 0.1456619E+00 (-0.1037937E-01) number of electron 674.0000009 magnetization 22.4007858 augmentation part 199.4785984 magnetization 17.9562532 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.678917 electrons x Angstroem Tr[quadrupol] -14407.908966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013484 eV added-field ion interaction -25.960834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10358E+01 rms(broyden)= 0.10354E+01 rms(prec ) = 0.10990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 7.6568 4.4439 2.1453 1.9275 1.9275 1.0259 1.0259 1.1721 1.1721 0.7828 0.7828 0.7091 0.7091 0.5539 0.5539 0.5285 0.5285 0.1946 0.4501 0.4059 0.1214 0.3202 0.2854 0.2793 0.2316 0.2316 0.2514 0.2421 0.1984 0.1942 0.1848 0.1699 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.67796308 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402974.17025951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36652764 PAW double counting = 61439.21701383 -59816.50818252 entropy T*S EENTRO = -0.03907681 eigenvalues EBANDS = -2185.79476812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52965439 eV energy without entropy = -409.49057758 energy(sigma->0) = -409.51662879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15993 total energy-change (2. order) : 0.4287863E+00 (-0.1631933E-01) number of electron 674.0000009 magnetization 30.5389347 augmentation part 199.5985744 magnetization 23.7910560 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.602609 electrons x Angstroem Tr[quadrupol] -14407.041331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010624 eV added-field ion interaction -21.244962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91070E+00 rms(broyden)= 0.91068E+00 rms(prec ) = 0.96427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 9.0029 7.0920 2.1559 1.9286 1.9286 1.0157 1.0157 1.1965 1.1965 0.7864 0.7864 0.7371 0.7371 0.5511 0.5511 0.5526 0.5526 0.5026 0.1950 0.4171 0.1214 0.3276 0.3276 0.2423 0.2423 0.2746 0.2543 0.2543 0.2426 0.1942 0.1983 0.1810 0.1698 0.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.39669638 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402961.30566895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.73677044 PAW double counting = 61471.04774921 -59848.33246297 entropy T*S EENTRO = -0.02672576 eigenvalues EBANDS = -2203.33835450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.10086813 eV energy without entropy = -409.07414236 energy(sigma->0) = -409.09195954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17076 total energy-change (2. order) : 0.3605054E-01 (-0.3274297E-01) number of electron 674.0000009 magnetization 28.0662294 augmentation part 199.5685803 magnetization 18.2640472 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.501464 electrons x Angstroem Tr[quadrupol] -14405.650645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007357 eV added-field ion interaction -16.182916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79313E+00 rms(broyden)= 0.79308E+00 rms(prec ) = 0.86063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0079 7.3780 7.6102 2.1282 1.9816 1.9816 1.0156 1.0156 1.1899 1.1899 0.7855 0.7855 0.7401 0.7401 0.5521 0.5521 0.5652 0.5652 0.5090 0.1968 0.1968 0.4064 0.1214 0.3266 0.3266 0.2411 0.2411 0.2666 0.2666 0.2530 0.2421 0.1942 0.1983 0.1810 0.1694 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.46200918 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402942.66682217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06832450 PAW double counting = 61516.08191919 -59893.24768689 entropy T*S EENTRO = -0.01503806 eigenvalues EBANDS = -2227.46865136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06481759 eV energy without entropy = -409.04977952 energy(sigma->0) = -409.05980490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12641 total energy-change (2. order) :-0.3880989E-01 (-0.3361171E-02) number of electron 674.0000009 magnetization 17.9492732 augmentation part 199.4040311 magnetization 8.4359908 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.557706 electrons x Angstroem Tr[quadrupol] -14406.338394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009099 eV added-field ion interaction -17.997927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90853E+00 rms(broyden)= 0.90842E+00 rms(prec ) = 0.10128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 9.4742 2.3687 2.3687 2.1068 2.1068 2.0392 1.0059 1.0059 1.0997 1.0997 0.7861 0.7861 0.7975 0.7975 0.5522 0.5522 0.5842 0.5365 0.5365 0.1950 0.4113 0.1214 0.3458 0.3183 0.2461 0.2461 0.2843 0.2703 0.2703 0.2443 0.2362 0.1983 0.1942 0.1801 0.1686 0.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.64525543 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402950.85555231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.98263296 PAW double counting = 61507.65989767 -59884.95122100 entropy T*S EENTRO = -0.00506628 eigenvalues EBANDS = -2217.30070197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.10362747 eV energy without entropy = -409.09856120 energy(sigma->0) = -409.10193871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17309 total energy-change (2. order) :-0.1432610E+01 (-0.4777525E-01) number of electron 674.0000009 magnetization 11.3720831 augmentation part 199.6458169 magnetization 7.4449319 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.632139 electrons x Angstroem Tr[quadrupol] -14407.107283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011690 eV added-field ion interaction -41.146599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74719E+00 rms(broyden)= 0.74671E+00 rms(prec ) = 0.79314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0318 11.5809 2.8469 2.8469 2.1127 2.0750 2.0750 1.0064 1.0064 1.0523 1.0523 0.7887 0.7887 0.8647 0.8647 0.5538 0.5538 0.5685 0.5685 0.5570 0.1950 0.4496 0.1214 0.3483 0.3342 0.3342 0.2431 0.2431 0.2708 0.2708 0.2499 0.2414 0.1942 0.1983 0.2083 0.1803 0.1686 0.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.49399273 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402952.13851245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.07180453 PAW double counting = 61440.49959774 -59817.78365399 entropy T*S EENTRO = -0.01919612 eigenvalues EBANDS = -2192.38139821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53623774 eV energy without entropy = -410.51704162 energy(sigma->0) = -410.52983903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17031 total energy-change (2. order) :-0.1895937E+01 (-0.2862213E-01) number of electron 674.0000009 magnetization 3.7592335 augmentation part 199.6327565 magnetization 2.5892876 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.636485 electrons x Angstroem Tr[quadrupol] -14408.423501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011852 eV added-field ion interaction -31.934386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66024E+00 rms(broyden)= 0.66021E+00 rms(prec ) = 0.71109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0753 13.4657 3.1293 3.1293 2.1221 1.9966 1.9966 1.0084 1.0084 1.0349 1.0349 0.9027 0.9027 0.7907 0.7907 0.6056 0.6056 0.5568 0.5568 0.4978 0.1950 0.4398 0.3852 0.3852 0.1214 0.3154 0.2407 0.2407 0.2927 0.2722 0.2722 0.2450 0.2402 0.1983 0.1941 0.1831 0.1745 0.1677 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.70604349 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402938.10700035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87722056 PAW double counting = 61353.21988477 -59730.00961432 entropy T*S EENTRO = -0.00032971 eigenvalues EBANDS = -2215.83950730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.43217485 eV energy without entropy = -412.43184514 energy(sigma->0) = -412.43206495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17347 total energy-change (2. order) :-0.1177620E+01 (-0.3353716E-01) number of electron 674.0000009 magnetization 2.2079067 augmentation part 199.8195908 magnetization 1.9640471 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.561732 electrons x Angstroem Tr[quadrupol] -14408.414057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009231 eV added-field ion interaction -38.239743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47376E+00 rms(broyden)= 0.47347E+00 rms(prec ) = 0.51747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0655 14.0306 3.1304 3.1304 2.0824 1.9935 1.9935 1.0091 1.0091 1.0345 1.0345 0.8579 0.8579 0.7954 0.7954 0.6119 0.6119 0.5617 0.5617 0.5297 0.1950 0.4050 0.4050 0.3888 0.1214 0.3162 0.2404 0.2404 0.2911 0.2706 0.2706 0.2421 0.2355 0.1983 0.1941 0.1990 0.1990 0.1807 0.1685 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.40330717 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402915.87384698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27308240 PAW double counting = 61284.57487529 -59661.04322465 entropy T*S EENTRO = 0.00882116 eigenvalues EBANDS = -2231.67393754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.60979514 eV energy without entropy = -413.61861629 energy(sigma->0) = -413.61273552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11169 total energy-change (2. order) :-0.3942173E+00 (-0.1117245E-02) number of electron 674.0000009 magnetization 2.3801098 augmentation part 199.9303533 magnetization 2.2289666 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.544133 electrons x Angstroem Tr[quadrupol] -14408.253632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008662 eV added-field ion interaction -43.535646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42452E+00 rms(broyden)= 0.42430E+00 rms(prec ) = 0.46423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0700 14.5060 3.0220 3.0220 2.0488 2.0598 2.0598 1.0094 1.0094 1.0499 1.0499 0.7927 0.7927 0.7808 0.7808 0.6816 0.6816 0.6088 0.5498 0.5498 0.5387 0.5387 0.1950 0.3945 0.3945 0.3640 0.1214 0.3238 0.2424 0.2424 0.2853 0.2703 0.2703 0.2446 0.2397 0.1983 0.1942 0.1819 0.1622 0.1675 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.10797377 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402913.43474647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83304051 PAW double counting = 61287.88074646 -59664.44996723 entropy T*S EENTRO = 0.00177256 eigenvalues EBANDS = -2228.66396008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00401245 eV energy without entropy = -414.00578501 energy(sigma->0) = -414.00460330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12553 total energy-change (2. order) :-0.2515568E+00 (-0.2504088E-02) number of electron 674.0000009 magnetization 2.7177760 augmentation part 199.6444600 magnetization 3.2846767 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.601683 electrons x Angstroem Tr[quadrupol] -14408.313303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010591 eV added-field ion interaction -51.730494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60391E+00 rms(broyden)= 0.60342E+00 rms(prec ) = 0.66162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 15.2151 3.2066 3.2066 2.0171 2.0171 1.9387 1.0085 1.0085 1.0592 1.0592 1.0822 1.0822 0.7877 0.7877 0.8198 0.8198 0.6325 0.5528 0.5528 0.5221 0.5221 0.1950 0.4669 0.4000 0.4000 0.1214 0.2423 0.2423 0.3160 0.2952 0.2708 0.2708 0.2434 0.2373 0.2373 0.1983 0.1942 0.1811 0.1623 0.1676 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.91119678 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402924.67867082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.72690799 PAW double counting = 61310.79971302 -59687.57846991 entropy T*S EENTRO = 0.01655692 eigenvalues EBANDS = -2209.17393127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25556928 eV energy without entropy = -414.27212619 energy(sigma->0) = -414.26108825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14853 total energy-change (2. order) :-0.5357434E+00 (-0.7500901E-02) number of electron 674.0000009 magnetization 3.9637595 augmentation part 200.0608369 magnetization 3.6901655 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.591886 electrons x Angstroem Tr[quadrupol] -14407.913766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010249 eV added-field ion interaction -50.888247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29938E+00 rms(broyden)= 0.29766E+00 rms(prec ) = 0.33171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 16.9488 3.3641 3.3641 2.1907 2.1907 1.4316 1.3008 1.3008 1.0085 1.0085 1.1634 1.1634 0.7881 0.7881 0.8261 0.8261 0.6290 0.6290 0.5542 0.5542 0.1950 0.4879 0.4879 0.4823 0.1214 0.3689 0.3689 0.2424 0.2424 0.3199 0.3003 0.2691 0.2691 0.2431 0.2431 0.2409 0.1983 0.1942 0.1811 0.1622 0.1676 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.75378565 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402906.19770210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93603097 PAW double counting = 61339.77614451 -59716.76938399 entropy T*S EENTRO = 0.00520792 eigenvalues EBANDS = -2228.01652369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79131271 eV energy without entropy = -414.79652063 energy(sigma->0) = -414.79304868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13939 total energy-change (2. order) :-0.6337358E+00 (-0.4134618E-02) number of electron 674.0000009 magnetization 2.7750931 augmentation part 199.9166755 magnetization 1.9902357 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.597650 electrons x Angstroem Tr[quadrupol] -14407.709635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010449 eV added-field ion interaction -51.383785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29108E+00 rms(broyden)= 0.29064E+00 rms(prec ) = 0.31457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 19.0251 3.2755 3.2755 2.2765 2.2765 1.4880 1.3488 1.3488 1.1686 1.1686 1.0084 1.0084 0.8330 0.8330 0.7882 0.7882 0.6231 0.6231 0.5531 0.5531 0.5918 0.4861 0.4861 0.1950 0.3950 0.3950 0.1214 0.3418 0.3221 0.2423 0.2423 0.2900 0.2713 0.2713 0.2439 0.2371 0.2272 0.1983 0.1942 0.1811 0.1622 0.1676 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.25804746 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402896.27121562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12196430 PAW double counting = 61389.85176517 -59767.29640312 entropy T*S EENTRO = 0.00160855 eigenvalues EBANDS = -2236.81194324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42504847 eV energy without entropy = -415.42665702 energy(sigma->0) = -415.42558466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11958 total energy-change (2. order) :-0.8536625E-01 (-0.1435418E-02) number of electron 674.0000009 magnetization 2.3263949 augmentation part 200.0699658 magnetization 2.0609389 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.587898 electrons x Angstroem Tr[quadrupol] -14407.908501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010111 eV added-field ion interaction -48.791286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24303E+00 rms(broyden)= 0.24277E+00 rms(prec ) = 0.27450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 19.9363 3.2061 3.2061 2.2989 2.2989 1.5710 1.4305 1.4305 1.0083 1.0083 1.1762 1.1762 0.8776 0.8776 0.7828 0.7828 0.7221 0.7221 0.5512 0.5512 0.5961 0.5107 0.5107 0.1950 0.4548 0.3952 0.3757 0.1214 0.3112 0.3112 0.2423 0.2423 0.2767 0.2687 0.2687 0.2436 0.2371 0.2298 0.1983 0.1942 0.1811 0.1622 0.1676 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.85088392 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402888.10117179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96868238 PAW double counting = 61387.23260828 -59764.74686371 entropy T*S EENTRO = 0.00224414 eigenvalues EBANDS = -2247.43792597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51041473 eV energy without entropy = -415.51265886 energy(sigma->0) = -415.51116277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11106 total energy-change (2. order) :-0.3998099E-01 (-0.8086791E-03) number of electron 674.0000009 magnetization 5.1114882 augmentation part 200.0795072 magnetization 4.9283389 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.576415 electrons x Angstroem Tr[quadrupol] -14407.805440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009720 eV added-field ion interaction -44.398676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20146E+00 rms(broyden)= 0.20144E+00 rms(prec ) = 0.22365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 15.2504 3.0093 3.0093 2.2747 1.8080 1.8080 0.9149 0.9149 1.1707 1.1707 0.9740 0.9740 0.9240 0.9240 0.1943 0.6270 0.6270 0.5617 0.5016 0.5016 0.4629 0.4629 0.2651 0.2651 0.3743 0.3289 0.3100 0.2974 0.1374 0.2608 0.2608 0.2349 0.2349 0.2329 0.1609 0.1609 0.1936 0.1983 0.1734 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.24388506 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402874.54612180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81753600 PAW double counting = 61392.29158988 -59769.97416849 entropy T*S EENTRO = 0.00118580 eigenvalues EBANDS = -2265.10543018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55039572 eV energy without entropy = -415.55158152 energy(sigma->0) = -415.55079099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15499 total energy-change (2. order) : 0.3383804E+00 (-0.9863011E-02) number of electron 674.0000009 magnetization 1.5626397 augmentation part 200.0951509 magnetization 0.8770172 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.418652 electrons x Angstroem Tr[quadrupol] -14406.308544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005127 eV added-field ion interaction -27.250509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23349E+00 rms(broyden)= 0.23348E+00 rms(prec ) = 0.23521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 17.9844 2.9570 2.9570 2.4854 1.9593 1.9593 1.1934 1.1934 0.8608 0.8608 1.0378 1.0378 0.9020 0.9020 0.1943 0.7331 0.6259 0.6259 0.4705 0.4705 0.5039 0.5039 0.2661 0.2661 0.3814 0.1301 0.3201 0.3201 0.3057 0.2855 0.2575 0.2575 0.2435 0.2324 0.2324 0.1625 0.1625 0.1751 0.1774 0.1982 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.39664532 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402826.75254116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90119079 PAW double counting = 61463.57498516 -59841.90346439 entropy T*S EENTRO = 0.00799726 eigenvalues EBANDS = -2329.15795629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21201529 eV energy without entropy = -415.22001255 energy(sigma->0) = -415.21468105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13187 total energy-change (2. order) :-0.4128771E+00 (-0.3793486E-02) number of electron 674.0000009 magnetization -0.2480498 augmentation part 200.1607113 magnetization -0.2803671 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.418855 electrons x Angstroem Tr[quadrupol] -14406.285811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005132 eV added-field ion interaction -26.014031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83981E-01 rms(broyden)= 0.83977E-01 rms(prec ) = 0.90825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2390 21.9535 2.7394 2.7394 3.0065 2.0054 2.0054 0.9452 0.9452 1.2041 1.2041 1.0616 1.0616 0.8831 0.8831 0.1944 0.8023 0.6776 0.6776 0.4831 0.4831 0.5041 0.5041 0.4953 0.2636 0.2636 0.3785 0.3295 0.3295 0.1433 0.3059 0.1555 0.1607 0.2893 0.1713 0.1783 0.2555 0.2555 0.1941 0.1983 0.2374 0.2374 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.63311755 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402808.29665390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37545007 PAW double counting = 61426.95795737 -59805.42011754 entropy T*S EENTRO = -0.00038588 eigenvalues EBANDS = -2348.59538812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62489243 eV energy without entropy = -415.62450655 energy(sigma->0) = -415.62476380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12685 total energy-change (2. order) :-0.2065025E+00 (-0.2755479E-02) number of electron 674.0000009 magnetization 0.1687705 augmentation part 200.2008117 magnetization 0.4762240 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.419835 electrons x Angstroem Tr[quadrupol] -14405.940967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005157 eV added-field ion interaction -24.822273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10983E+00 rms(broyden)= 0.10983E+00 rms(prec ) = 0.12302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 22.2854 2.7584 2.7584 3.0885 1.9865 1.9865 0.9426 0.9426 1.2067 1.2067 1.0457 1.0457 0.8864 0.8864 0.7860 0.7296 0.7296 0.1944 0.4626 0.4626 0.5003 0.5003 0.4965 0.4965 0.2686 0.2686 0.3779 0.1373 0.3233 0.3233 0.3067 0.1600 0.1600 0.1718 0.1787 0.2899 0.1941 0.1983 0.2563 0.2563 0.2318 0.2318 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.82485185 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402789.99176754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12113595 PAW double counting = 61415.98903674 -59794.63911866 entropy T*S EENTRO = 0.00234767 eigenvalues EBANDS = -2367.85900900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83139496 eV energy without entropy = -415.83374263 energy(sigma->0) = -415.83217752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.7476768E-01 (-0.4446510E-03) number of electron 674.0000009 magnetization 0.6232055 augmentation part 200.1921534 magnetization 0.8303698 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.419791 electrons x Angstroem Tr[quadrupol] -14405.642027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005155 eV added-field ion interaction -23.567153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93481E-01 rms(broyden)= 0.93481E-01 rms(prec ) = 0.10263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 22.4156 3.2344 2.7543 2.7543 1.9791 1.9791 0.9481 0.9481 1.2044 1.2044 1.2329 1.0317 1.0317 0.8911 0.8911 0.8530 0.1944 0.6504 0.5994 0.5994 0.4934 0.4934 0.5042 0.5042 0.2690 0.2690 0.3797 0.3336 0.3336 0.1346 0.3070 0.2892 0.2839 0.1604 0.1604 0.2561 0.2561 0.2406 0.2314 0.2314 0.1719 0.1786 0.1941 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.07997322 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402783.78617002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03692745 PAW double counting = 61422.64142972 -59801.27785939 entropy T*S EENTRO = 0.00094209 eigenvalues EBANDS = -2375.32253373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90616264 eV energy without entropy = -415.90710473 energy(sigma->0) = -415.90647667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11181 total energy-change (2. order) :-0.1901375E+00 (-0.6366886E-03) number of electron 674.0000009 magnetization 1.5292155 augmentation part 200.1802572 magnetization 1.6087642 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.403791 electrons x Angstroem Tr[quadrupol] -14405.014621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004770 eV added-field ion interaction -22.668910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75468E-01 rms(broyden)= 0.75468E-01 rms(prec ) = 0.83001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9126 9.3427 2.3941 2.3941 2.2704 1.6866 1.6866 1.6188 1.3200 1.3200 0.9358 0.9358 0.1911 0.7650 0.7650 0.6794 0.6794 0.5987 0.5987 0.5868 0.4447 0.4447 0.4803 0.0939 0.3619 0.3444 0.3444 0.1619 0.1638 0.1682 0.1771 0.3094 0.3094 0.1970 0.2240 0.2240 0.2732 0.2732 0.2330 0.2401 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.97860163 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402771.66161486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81395413 PAW double counting = 61425.87333676 -59804.43191834 entropy T*S EENTRO = -0.00000891 eigenvalues EBANDS = -2388.38977862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09630019 eV energy without entropy = -416.09629128 energy(sigma->0) = -416.09629722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11904 total energy-change (2. order) :-0.1506025E+00 (-0.9736256E-03) number of electron 674.0000009 magnetization 0.5923864 augmentation part 200.1766268 magnetization 0.4222594 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.352465 electrons x Angstroem Tr[quadrupol] -14404.014828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003634 eV added-field ion interaction -19.787469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59669E-01 rms(broyden)= 0.59667E-01 rms(prec ) = 0.62655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 11.4788 2.4522 2.4522 2.8203 2.2306 1.3226 1.3226 1.3882 1.3882 0.9056 0.9056 0.1927 0.8498 0.8498 0.7022 0.7022 0.6583 0.6152 0.6152 0.5536 0.4524 0.4524 0.0935 0.3951 0.3595 0.3426 0.3101 0.3101 0.3089 0.2721 0.2721 0.2612 0.2236 0.2236 0.2400 0.2334 0.1971 0.1771 0.1620 0.1678 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.86117853 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402752.32283751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62642043 PAW double counting = 61426.30741180 -59804.74041904 entropy T*S EENTRO = -0.00037942 eigenvalues EBANDS = -2410.69940548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24690267 eV energy without entropy = -416.24652325 energy(sigma->0) = -416.24677620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12649 total energy-change (2. order) :-0.6442906E-01 (-0.1469004E-02) number of electron 674.0000009 magnetization 0.4957788 augmentation part 200.1901643 magnetization 0.5101153 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.311558 electrons x Angstroem Tr[quadrupol] -14403.364395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002840 eV added-field ion interaction -16.561371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62147E-01 rms(broyden)= 0.62146E-01 rms(prec ) = 0.65031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9899 12.1217 3.1939 2.4469 2.4469 2.0588 1.3193 1.3193 0.9066 0.9066 1.3610 1.3610 1.2839 0.1928 0.6740 0.6740 0.7017 0.7017 0.6343 0.6343 0.5686 0.5055 0.4433 0.4433 0.0939 0.3695 0.1616 0.1679 0.1642 0.1772 0.3421 0.3421 0.3085 0.3085 0.1971 0.2267 0.2267 0.3006 0.2337 0.2399 0.2769 0.2769 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.08807044 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402732.34920689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47256002 PAW double counting = 61420.46041275 -59798.85099780 entropy T*S EENTRO = -0.00048594 eigenvalues EBANDS = -2433.85281234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31133173 eV energy without entropy = -416.31084580 energy(sigma->0) = -416.31116975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11257 total energy-change (2. order) :-0.2352954E-01 (-0.4844037E-03) number of electron 674.0000009 magnetization 0.8868647 augmentation part 200.1893744 magnetization 0.9015075 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.290130 electrons x Angstroem Tr[quadrupol] -14402.857047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002463 eV added-field ion interaction -15.422348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71904E-01 rms(broyden)= 0.71904E-01 rms(prec ) = 0.74449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0150 12.0085 4.1831 2.4603 2.4603 2.0244 2.0244 1.3022 1.3022 0.8957 0.8957 1.2550 1.2550 0.1891 0.7764 0.7764 0.7330 0.7330 0.6459 0.6209 0.6209 0.5391 0.4458 0.4458 0.0915 0.4186 0.3681 0.1619 0.1642 0.1681 0.1773 0.3460 0.3241 0.3064 0.3064 0.3007 0.1971 0.2250 0.2250 0.2709 0.2709 0.2336 0.2394 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.22747115 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402720.87461396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41459379 PAW double counting = 61423.83996079 -59802.22802702 entropy T*S EENTRO = -0.00048505 eigenvalues EBANDS = -2446.43488898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33486127 eV energy without entropy = -416.33437622 energy(sigma->0) = -416.33469959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11928 total energy-change (2. order) :-0.3719556E-01 (-0.8300456E-03) number of electron 674.0000009 magnetization 0.8558129 augmentation part 200.1822084 magnetization 0.7452418 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.269604 electrons x Angstroem Tr[quadrupol] -14402.114876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002126 eV added-field ion interaction -13.526847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86803E-01 rms(broyden)= 0.86803E-01 rms(prec ) = 0.88126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0429 12.0724 5.4524 2.4709 2.4709 2.0567 2.0567 1.3931 1.3931 1.2994 1.2994 0.8968 0.8968 0.8216 0.8216 0.7747 0.7747 0.1890 0.5986 0.5986 0.5824 0.5499 0.5499 0.4428 0.4428 0.0924 0.3798 0.3595 0.1619 0.1640 0.1681 0.1774 0.3447 0.3087 0.3087 0.3126 0.1971 0.2257 0.2257 0.2339 0.2384 0.2713 0.2713 0.2556 0.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.12330765 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402706.82561216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35802339 PAW double counting = 61432.50258951 -59810.89524122 entropy T*S EENTRO = -0.00043923 eigenvalues EBANDS = -2462.35581280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37205683 eV energy without entropy = -416.37161760 energy(sigma->0) = -416.37191042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.4227019E-01 (-0.4223210E-03) number of electron 674.0000009 magnetization 0.7499662 augmentation part 200.1829570 magnetization 0.6334470 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.259062 electrons x Angstroem Tr[quadrupol] -14401.661460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001963 eV added-field ion interaction -12.997909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10365E+00 rms(broyden)= 0.10365E+00 rms(prec ) = 0.10575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 9.1923 4.3262 2.3387 2.3387 2.3937 1.7377 1.2659 1.2659 0.9728 0.9728 1.1441 1.1441 0.1956 0.7158 0.7158 0.6125 0.6125 0.5586 0.5586 0.4911 0.0894 0.4331 0.4075 0.3514 0.3514 0.3387 0.3387 0.1770 0.1618 0.1641 0.1666 0.3162 0.2215 0.2215 0.2318 0.2841 0.2696 0.2696 0.2502 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.65240886 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402698.32577472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29652641 PAW double counting = 61433.36409630 -59811.75561037 entropy T*S EENTRO = -0.00045156 eigenvalues EBANDS = -2471.36664997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41432702 eV energy without entropy = -416.41387547 energy(sigma->0) = -416.41417650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11135 total energy-change (2. order) :-0.3283796E-01 (-0.2361737E-03) number of electron 674.0000009 magnetization 0.9273767 augmentation part 200.1829758 magnetization 0.8325093 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.267258 electrons x Angstroem Tr[quadrupol] -14401.662124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002090 eV added-field ion interaction -11.814345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10957E+00 rms(broyden)= 0.10957E+00 rms(prec ) = 0.11115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9790 8.7998 4.5600 2.5902 2.5902 2.4336 1.9645 1.3008 1.3008 0.9884 0.9884 1.1198 1.1198 0.2044 0.7102 0.7102 0.6605 0.6605 0.6121 0.6121 0.5294 0.5053 0.0892 0.3473 0.3473 0.3918 0.3653 0.3363 0.3363 0.1619 0.1635 0.1665 0.1771 0.3054 0.2219 0.2219 0.2319 0.2698 0.2698 0.2698 0.2539 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.83584650 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402697.96286637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26300254 PAW double counting = 61431.93451676 -59810.33641289 entropy T*S EENTRO = -0.00055413 eigenvalues EBANDS = -2472.90182543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44716499 eV energy without entropy = -416.44661086 energy(sigma->0) = -416.44698028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11046 total energy-change (2. order) :-0.2028665E-01 (-0.2006027E-03) number of electron 674.0000009 magnetization 1.0220281 augmentation part 200.1772630 magnetization 0.8851104 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.272385 electrons x Angstroem Tr[quadrupol] -14401.677087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002171 eV added-field ion interaction -11.228310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12435E+00 rms(broyden)= 0.12435E+00 rms(prec ) = 0.12503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9698 8.3411 4.8836 2.7244 2.7244 2.4480 2.0311 1.3320 1.3320 0.9743 0.9743 1.0688 1.0688 0.1907 0.7010 0.7010 0.7405 0.7405 0.6092 0.6092 0.5357 0.5252 0.0809 0.3494 0.3494 0.3983 0.3674 0.3339 0.3339 0.1628 0.1655 0.1712 0.1765 0.3189 0.2210 0.2210 0.2306 0.2792 0.2792 0.2512 0.2512 0.2721 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.42180118 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402699.19595677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24385232 PAW double counting = 61432.36017951 -59810.75890989 entropy T*S EENTRO = -0.00037264 eigenvalues EBANDS = -2472.25917336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46745164 eV energy without entropy = -416.46707900 energy(sigma->0) = -416.46732743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11015 total energy-change (2. order) :-0.4157326E-02 (-0.1829971E-03) number of electron 674.0000009 magnetization 1.0534152 augmentation part 200.1734979 magnetization 0.8967363 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.275481 electrons x Angstroem Tr[quadrupol] -14401.639770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002220 eV added-field ion interaction -12.177872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14367E+00 rms(broyden)= 0.14367E+00 rms(prec ) = 0.14436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 8.0652 5.4542 2.4954 2.4954 2.4514 2.0399 0.9056 1.2233 1.2233 1.1243 1.1243 0.5650 0.7484 0.7484 0.7085 0.7085 0.6316 0.6316 0.5531 0.5531 0.2449 0.2449 0.3709 0.3709 0.1222 0.1415 0.3949 0.3856 0.1612 0.1655 0.1782 0.3318 0.3318 0.2161 0.2161 0.3165 0.2292 0.2498 0.2498 0.2765 0.2765 0.2746 0.2607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.47218906 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402700.05816250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23059564 PAW double counting = 61431.39100437 -59809.77416595 entropy T*S EENTRO = -0.00034576 eigenvalues EBANDS = -2470.45385185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47160896 eV energy without entropy = -416.47126320 energy(sigma->0) = -416.47149371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.4122077E-02 (-0.4243934E-04) number of electron 674.0000009 magnetization 0.9765614 augmentation part 200.1720898 magnetization 0.8151126 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.277646 electrons x Angstroem Tr[quadrupol] -14401.613447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002255 eV added-field ion interaction -13.101950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15136E+00 rms(broyden)= 0.15136E+00 rms(prec ) = 0.15203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 8.6375 5.3223 2.6595 2.4466 2.4466 2.5051 2.1074 1.1358 1.1358 1.2116 1.2116 0.2782 0.5135 0.5135 0.8285 0.8285 0.6971 0.6971 0.6366 0.6366 0.5540 0.5540 0.3762 0.3762 0.0841 0.3984 0.3984 0.1638 0.1638 0.1670 0.1769 0.3458 0.3378 0.3378 0.2189 0.2189 0.3035 0.2315 0.2747 0.2708 0.2708 0.2451 0.2526 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.54807634 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402700.65325281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23065770 PAW double counting = 61430.82055654 -59809.20017276 entropy T*S EENTRO = -0.00033113 eigenvalues EBANDS = -2468.93414877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46748689 eV energy without entropy = -416.46715575 energy(sigma->0) = -416.46737651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9589 total energy-change (2. order) :-0.1511422E-01 (-0.9919536E-04) number of electron 674.0000009 magnetization 0.5699489 augmentation part 200.1741680 magnetization 0.4201541 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.274436 electrons x Angstroem Tr[quadrupol] -14401.576144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002203 eV added-field ion interaction -12.950487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13694E+00 rms(broyden)= 0.13694E+00 rms(prec ) = 0.13790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 6.6558 4.2447 4.2538 2.4994 1.4590 1.4590 1.8185 1.0144 1.0144 0.7691 0.7691 1.0448 0.7908 0.7908 0.8627 0.1935 0.7524 0.6629 0.6133 0.4920 0.4920 0.4935 0.0815 0.3941 0.3941 0.3662 0.3387 0.1745 0.1745 0.1628 0.1628 0.1667 0.3083 0.2909 0.2290 0.2745 0.2648 0.2579 0.2453 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.69959159 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402699.42116744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22285527 PAW double counting = 61431.71820712 -59810.10336898 entropy T*S EENTRO = -0.00036573 eigenvalues EBANDS = -2470.31948098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48260111 eV energy without entropy = -416.48223538 energy(sigma->0) = -416.48247920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14523 total energy-change (2. order) :-0.2822263E-01 (-0.5975751E-03) number of electron 674.0000009 magnetization 0.5476554 augmentation part 200.1814810 magnetization 0.4716757 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.278682 electrons x Angstroem Tr[quadrupol] -14401.733712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002272 eV added-field ion interaction -11.487898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95814E-01 rms(broyden)= 0.95813E-01 rms(prec ) = 0.96641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0001 7.2562 6.0286 4.3512 2.5856 1.3982 1.3982 1.8164 0.8235 0.8235 1.0259 1.0259 1.0764 0.9696 0.9696 0.2032 0.7790 0.7790 0.6682 0.6109 0.4960 0.4960 0.0811 0.4623 0.4551 0.1640 0.1640 0.1640 0.1753 0.1753 0.3950 0.3599 0.3513 0.3513 0.3090 0.2934 0.2307 0.2756 0.2649 0.2589 0.2454 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.16211183 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402700.02436796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21760736 PAW double counting = 61429.76717970 -59808.17832270 entropy T*S EENTRO = -0.00060873 eigenvalues EBANDS = -2471.17555127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51082374 eV energy without entropy = -416.51021501 energy(sigma->0) = -416.51062083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13732 total energy-change (2. order) :-0.3893032E-01 (-0.3174626E-03) number of electron 674.0000009 magnetization 0.3204819 augmentation part 200.1809208 magnetization 0.2412597 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.275293 electrons x Angstroem Tr[quadrupol] -14401.706744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002217 eV added-field ion interaction -10.526807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77050E-01 rms(broyden)= 0.77049E-01 rms(prec ) = 0.78349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0257 8.3761 6.4433 4.3304 2.6273 1.3151 1.3151 1.8282 1.3047 0.9042 0.9042 0.9922 0.9922 1.0168 1.0168 0.2154 0.7526 0.7526 0.6695 0.6074 0.5066 0.5066 0.4593 0.4593 0.0805 0.4023 0.3619 0.3526 0.3526 0.1633 0.1633 0.1641 0.1736 0.1736 0.2258 0.3079 0.2982 0.2878 0.2379 0.2458 0.2692 0.2648 0.2594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.12325734 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402698.78889937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18734839 PAW double counting = 61430.99309081 -59809.39967478 entropy T*S EENTRO = -0.00055660 eigenvalues EBANDS = -2473.38544786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54975406 eV energy without entropy = -416.54919746 energy(sigma->0) = -416.54956852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14086 total energy-change (2. order) :-0.3207861E-01 (-0.4602195E-03) number of electron 674.0000009 magnetization 0.0315201 augmentation part 200.1830246 magnetization -0.0147732 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.278304 electrons x Angstroem Tr[quadrupol] -14401.706182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002266 eV added-field ion interaction -10.641956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46903E-01 rms(broyden)= 0.46901E-01 rms(prec ) = 0.48941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0594 9.5405 6.7145 4.4503 2.6767 1.2979 1.2979 2.0286 1.4485 0.9762 0.9762 1.1794 0.9820 0.9820 0.2161 0.7389 0.7389 0.7764 0.7764 0.5984 0.4962 0.4962 0.4996 0.4996 0.0800 0.4398 0.3978 0.3978 0.3638 0.1627 0.1627 0.1637 0.1722 0.1758 0.1973 0.3269 0.3094 0.2253 0.2920 0.2738 0.2458 0.2650 0.2594 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.00805958 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402698.57418172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16733293 PAW double counting = 61430.56509361 -59808.98265829 entropy T*S EENTRO = -0.00060986 eigenvalues EBANDS = -2473.48599693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58183266 eV energy without entropy = -416.58122280 energy(sigma->0) = -416.58162938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15459 total energy-change (2. order) :-0.3312320E-01 (-0.6396631E-03) number of electron 674.0000009 magnetization -0.0701413 augmentation part 200.1854793 magnetization -0.0719930 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.290162 electrons x Angstroem Tr[quadrupol] -14401.763211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002463 eV added-field ion interaction -11.095402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22062E-01 rms(broyden)= 0.22058E-01 rms(prec ) = 0.25604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 9.7759 6.8561 5.3804 2.6955 1.3632 1.3632 2.1221 1.6468 0.9613 0.9613 1.0019 1.0019 1.1230 0.2133 0.8515 0.8515 0.7407 0.7407 0.6212 0.6212 0.5927 0.5053 0.5053 0.4723 0.0805 0.4037 0.4037 0.3707 0.1631 0.1631 0.1638 0.1679 0.1758 0.1758 0.3261 0.3261 0.3079 0.2918 0.2281 0.2746 0.2640 0.2570 0.2502 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.55441638 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402699.90287503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15287881 PAW double counting = 61430.18018171 -59808.62817182 entropy T*S EENTRO = -0.00055746 eigenvalues EBANDS = -2471.69195646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61495586 eV energy without entropy = -416.61439840 energy(sigma->0) = -416.61477004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14043 total energy-change (2. order) :-0.3731508E-01 (-0.2000528E-03) number of electron 674.0000009 magnetization -0.0352458 augmentation part 200.1850354 magnetization -0.0211204 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.304866 electrons x Angstroem Tr[quadrupol] -14401.255562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002719 eV added-field ion interaction -23.482480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31245E-01 rms(broyden)= 0.31244E-01 rms(prec ) = 0.33456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1212 10.4725 6.3683 5.0263 2.5293 2.1977 1.0957 1.0957 1.3369 1.2467 1.2467 1.0832 0.9730 0.8692 0.8692 0.2152 0.7015 0.6083 0.5676 0.5676 0.5172 0.4800 0.0741 0.3955 0.3667 0.3667 0.1564 0.1564 0.1644 0.1681 0.1681 0.3338 0.3247 0.3107 0.2278 0.2347 0.2477 0.2772 0.2772 0.2645 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.16708263 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402702.55547628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12592585 PAW double counting = 61429.28259443 -59807.74559714 entropy T*S EENTRO = -0.00053669 eigenvalues EBANDS = -2456.64739176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65227094 eV energy without entropy = -416.65173425 energy(sigma->0) = -416.65209204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11349 total energy-change (2. order) :-0.2184658E-01 (-0.3440183E-04) number of electron 674.0000009 magnetization -0.0448998 augmentation part 200.1836042 magnetization -0.0418040 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.316059 electrons x Angstroem Tr[quadrupol] -14401.008308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002922 eV added-field ion interaction -30.002611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25997E-01 rms(broyden)= 0.25997E-01 rms(prec ) = 0.28337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 10.8297 6.1688 5.2772 2.5424 2.4117 1.1130 1.1130 1.2712 1.2712 1.3061 1.1822 0.9980 0.2177 0.8676 0.8676 0.6856 0.6856 0.5997 0.5997 0.5684 0.5119 0.0761 0.4542 0.3957 0.3498 0.3498 0.1551 0.1551 0.1647 0.1681 0.1681 0.2040 0.3266 0.3229 0.3133 0.2286 0.2429 0.2763 0.2551 0.2666 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.64674839 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402704.33296077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10362323 PAW double counting = 61428.08132111 -59806.53986582 entropy T*S EENTRO = -0.00054704 eigenvalues EBANDS = -2448.35356464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67411752 eV energy without entropy = -416.67357048 energy(sigma->0) = -416.67393517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10468 total energy-change (2. order) :-0.1022269E-01 (-0.1939106E-04) number of electron 674.0000009 magnetization -0.0453866 augmentation part 200.1828492 magnetization -0.0396422 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.326102 electrons x Angstroem Tr[quadrupol] -14400.965341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003111 eV added-field ion interaction -32.901856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22846E-01 rms(broyden)= 0.22846E-01 rms(prec ) = 0.25005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 11.3186 6.0620 5.3050 2.7215 2.4639 1.0994 1.0994 1.2624 1.2624 1.3157 1.3157 1.2007 0.2148 0.8777 0.8777 0.8026 0.6547 0.6547 0.5878 0.5499 0.5499 0.0745 0.4697 0.3961 0.3544 0.3544 0.1546 0.1546 0.1641 0.1682 0.1682 0.1877 0.3330 0.3243 0.3141 0.2287 0.2453 0.2847 0.2675 0.2675 0.2739 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.74731421 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402706.48349244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09337925 PAW double counting = 61427.45159574 -59805.91380301 entropy T*S EENTRO = -0.00057357 eigenvalues EBANDS = -2443.29988840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68434020 eV energy without entropy = -416.68376663 energy(sigma->0) = -416.68414901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) :-0.4053714E-02 (-0.3877364E-04) number of electron 674.0000009 magnetization -0.0317369 augmentation part 200.1818946 magnetization -0.0252205 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.335342 electrons x Angstroem Tr[quadrupol] -14401.029549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003290 eV added-field ion interaction -33.834135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16114E-01 rms(broyden)= 0.16113E-01 rms(prec ) = 0.18616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 11.3318 6.0551 5.2884 2.7913 2.4596 1.5763 1.1040 1.1040 1.2736 1.2736 1.3385 0.9614 0.9614 0.9231 0.9231 0.2149 0.7336 0.5816 0.5816 0.5974 0.5826 0.0671 0.4691 0.4311 0.3779 0.3550 0.3550 0.1531 0.1531 0.1644 0.1682 0.1682 0.1846 0.3244 0.3244 0.3117 0.2175 0.2307 0.2775 0.2662 0.2662 0.2515 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.81485647 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402708.80644637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08848154 PAW double counting = 61426.68408105 -59805.14658826 entropy T*S EENTRO = -0.00055681 eigenvalues EBANDS = -2440.04334956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68839392 eV energy without entropy = -416.68783711 energy(sigma->0) = -416.68820831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7973 total energy-change (2. order) :-0.7151210E-03 (-0.3230808E-05) number of electron 674.0000009 magnetization -0.0154829 augmentation part 200.1809767 magnetization -0.0123851 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.339965 electrons x Angstroem Tr[quadrupol] -14401.114783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003381 eV added-field ion interaction -33.286266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15915E-01 rms(broyden)= 0.15915E-01 rms(prec ) = 0.18215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1420 11.4672 6.0949 5.5701 2.8870 2.4758 2.0935 1.3537 1.3537 1.0841 1.0841 1.3046 1.0423 1.0423 0.2139 0.8874 0.8874 0.7201 0.6561 0.6561 0.6020 0.6020 0.0693 0.5120 0.4583 0.3568 0.3568 0.3933 0.3690 0.1528 0.1528 0.1642 0.1681 0.1681 0.1763 0.1914 0.3246 0.3130 0.3030 0.2295 0.2766 0.2670 0.2670 0.2469 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.36263413 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402710.11125573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08899477 PAW double counting = 61426.66601561 -59805.12735772 entropy T*S EENTRO = -0.00058916 eigenvalues EBANDS = -2439.28867896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68910904 eV energy without entropy = -416.68851988 energy(sigma->0) = -416.68891265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8956 total energy-change (2. order) :-0.1096565E-02 (-0.9202196E-05) number of electron 674.0000009 magnetization 0.0759186 augmentation part 200.1793539 magnetization 0.0748224 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.348667 electrons x Angstroem Tr[quadrupol] -14401.328520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003556 eV added-field ion interaction -31.017408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13960E-01 rms(broyden)= 0.13960E-01 rms(prec ) = 0.16063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0122 11.1002 3.6784 2.3618 2.3618 2.2724 1.3230 1.3230 0.9705 0.9705 1.3040 1.1012 1.1012 0.9597 0.7823 0.7823 0.8338 0.5976 0.5324 0.5324 0.5037 0.0688 0.4118 0.4118 0.3496 0.3496 0.1400 0.3481 0.1612 0.1664 0.1689 0.1735 0.1943 0.2194 0.3121 0.3005 0.2883 0.2446 0.2698 0.2617 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.63131703 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402712.35109876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08779891 PAW double counting = 61426.50973537 -59804.96870213 entropy T*S EENTRO = -0.00060157 eigenvalues EBANDS = -2439.31978246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69020560 eV energy without entropy = -416.68960403 energy(sigma->0) = -416.69000508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9356 total energy-change (2. order) :-0.2828177E-03 (-0.9967233E-05) number of electron 674.0000009 magnetization 0.0691487 augmentation part 200.1773771 magnetization 0.0472499 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.355355 electrons x Angstroem Tr[quadrupol] -14401.545121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003694 eV added-field ion interaction -28.431632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12531E-01 rms(broyden)= 0.12531E-01 rms(prec ) = 0.14507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9967 11.1308 3.7010 2.3171 2.3171 2.2733 1.3210 1.3210 0.9509 0.9509 1.2895 1.1274 1.1274 1.0288 0.8026 0.8026 0.8315 0.6012 0.5501 0.5501 0.5158 0.0806 0.4066 0.4066 0.3476 0.3476 0.3520 0.1602 0.1602 0.1654 0.1685 0.1741 0.2102 0.2102 0.2123 0.3138 0.3039 0.2873 0.2775 0.2464 0.2625 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.21695525 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402714.57168316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08992455 PAW double counting = 61426.52124201 -59804.97706776 entropy T*S EENTRO = -0.00061407 eigenvalues EBANDS = -2439.69037326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69048842 eV energy without entropy = -416.68987435 energy(sigma->0) = -416.69028373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6684 total energy-change (2. order) :-0.5737035E-04 (-0.1365573E-05) number of electron 674.0000009 magnetization 0.0719564 augmentation part 200.1770805 magnetization 0.0518723 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.357618 electrons x Angstroem Tr[quadrupol] -14401.672670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003741 eV added-field ion interaction -26.478733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11888E-01 rms(broyden)= 0.11887E-01 rms(prec ) = 0.13762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9991 11.2326 4.1009 2.2714 2.1449 2.1449 1.3392 1.3392 0.9337 0.9337 1.3358 1.3358 1.2103 1.2103 0.9035 0.8063 0.6311 0.6311 0.5973 0.5672 0.5672 0.0843 0.4245 0.4025 0.4025 0.3426 0.3426 0.3477 0.1483 0.1641 0.1641 0.1682 0.1745 0.1824 0.2120 0.3138 0.2993 0.2862 0.2722 0.2443 0.2443 0.2453 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.16980719 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402715.19328820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08911339 PAW double counting = 61426.48425509 -59804.94012988 entropy T*S EENTRO = -0.00062926 eigenvalues EBANDS = -2441.02080214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69054579 eV energy without entropy = -416.68991653 energy(sigma->0) = -416.69033604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7924 total energy-change (2. order) : 0.2654026E-03 (-0.5538724E-05) number of electron 674.0000009 magnetization 0.0454113 augmentation part 200.1759995 magnetization 0.0245793 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.364846 electrons x Angstroem Tr[quadrupol] -14401.782437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003894 eV added-field ion interaction -25.925352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10710E-01 rms(broyden)= 0.10710E-01 rms(prec ) = 0.12442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 11.4712 4.2596 2.2955 2.2624 2.2624 1.6944 0.9731 0.9731 1.2754 1.2754 1.3131 1.2459 1.2459 0.8639 0.8639 0.8306 0.6605 0.6605 0.5897 0.4962 0.4962 0.0725 0.0725 0.4260 0.4260 0.3705 0.3705 0.1638 0.1854 0.1753 0.1684 0.1704 0.1704 0.3507 0.2298 0.3278 0.3127 0.2989 0.2897 0.2469 0.2684 0.2561 0.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.72303536 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402716.94344572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08811550 PAW double counting = 61426.10180440 -59804.55603980 entropy T*S EENTRO = -0.00063541 eigenvalues EBANDS = -2439.82424274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69028039 eV energy without entropy = -416.68964498 energy(sigma->0) = -416.69006858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7482 total energy-change (2. order) : 0.4334240E-03 (-0.3123232E-05) number of electron 674.0000009 magnetization 0.0409390 augmentation part 200.1754024 magnetization 0.0253152 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.370081 electrons x Angstroem Tr[quadrupol] -14401.892161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004007 eV added-field ion interaction -25.193146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96613E-02 rms(broyden)= 0.96611E-02 rms(prec ) = 0.11194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0191 11.6146 4.6463 2.4921 2.2580 1.8834 1.8834 1.3084 1.3084 1.3979 0.9643 0.9643 1.2443 1.2443 0.8525 0.8525 0.8416 0.6487 0.6487 0.6502 0.5571 0.5571 0.0741 0.4486 0.3990 0.3990 0.1208 0.3651 0.3651 0.1622 0.1857 0.1753 0.1686 0.1686 0.1709 0.3416 0.3290 0.2272 0.3062 0.2977 0.2876 0.2459 0.2513 0.2628 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.45512903 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402718.40163994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08735033 PAW double counting = 61425.64155356 -59804.09494973 entropy T*S EENTRO = -0.00063911 eigenvalues EBANDS = -2439.09777913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68984696 eV energy without entropy = -416.68920786 energy(sigma->0) = -416.68963393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7587 total energy-change (2. order) : 0.4839256E-03 (-0.3599891E-05) number of electron 674.0000009 magnetization -0.0189210 augmentation part 200.1742761 magnetization -0.0332289 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.375609 electrons x Angstroem Tr[quadrupol] -14401.942829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004127 eV added-field ion interaction -25.569456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85522E-02 rms(broyden)= 0.85519E-02 rms(prec ) = 0.99029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 11.0453 4.3311 3.2242 2.3020 1.9759 1.4885 1.3997 1.1800 1.1800 1.1503 1.1503 0.9714 0.9714 0.7560 0.7560 0.7738 0.6445 0.4922 0.4922 0.5180 0.0851 0.3973 0.3973 0.4124 0.1682 0.1707 0.1707 0.1780 0.1780 0.1952 0.3830 0.3564 0.2440 0.2525 0.2692 0.2713 0.2896 0.3231 0.3165 0.3105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.07869765 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402719.87611005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08656975 PAW double counting = 61425.50615803 -59803.95903421 entropy T*S EENTRO = -0.00064817 eigenvalues EBANDS = -2437.24612405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68936304 eV energy without entropy = -416.68871486 energy(sigma->0) = -416.68914698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) : 0.9488120E-03 (-0.2642580E-04) number of electron 674.0000009 magnetization 0.0050500 augmentation part 200.1712786 magnetization 0.0065176 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.390960 electrons x Angstroem Tr[quadrupol] -14402.094994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004472 eV added-field ion interaction -26.614467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51416E-02 rms(broyden)= 0.51398E-02 rms(prec ) = 0.62130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0428 11.0638 4.3473 3.2666 2.3075 1.9949 1.3007 1.3007 1.5020 1.4287 1.1049 1.1049 0.9010 0.9010 0.8168 0.7187 0.7187 0.6621 0.0868 0.4849 0.4849 0.5036 0.5036 0.4328 0.4328 0.1687 0.1687 0.1745 0.1838 0.1856 0.1955 0.3534 0.3534 0.2464 0.2540 0.2673 0.2722 0.3183 0.3183 0.2895 0.3257 0.3104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.03334277 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402724.06439140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08250646 PAW double counting = 61425.08381706 -59803.53869671 entropy T*S EENTRO = -0.00067338 eigenvalues EBANDS = -2432.00544706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68841423 eV energy without entropy = -416.68774085 energy(sigma->0) = -416.68818977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6986 total energy-change (2. order) :-0.6394700E-03 (-0.2166039E-05) number of electron 674.0000009 magnetization 0.0050959 augmentation part 200.1719206 magnetization 0.0010407 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.387332 electrons x Angstroem Tr[quadrupol] -14402.054944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004389 eV added-field ion interaction -26.367525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56212E-02 rms(broyden)= 0.56211E-02 rms(prec ) = 0.65902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0388 11.0750 4.3236 3.3149 2.2810 1.9834 1.5572 1.3905 1.3122 1.3122 1.2474 1.2474 0.9120 0.9120 0.8829 0.7300 0.7300 0.6536 0.6536 0.4686 0.4686 0.5246 0.0870 0.4392 0.4392 0.3631 0.3631 0.1794 0.1794 0.1679 0.1699 0.1745 0.2008 0.3375 0.3375 0.3250 0.3105 0.2912 0.2404 0.2459 0.2681 0.2723 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.28036790 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402723.02133624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08283696 PAW double counting = 61425.53988925 -59803.99483989 entropy T*S EENTRO = -0.00066222 eigenvalues EBANDS = -2433.29643748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68905370 eV energy without entropy = -416.68839147 energy(sigma->0) = -416.68883296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6773 total energy-change (2. order) :-0.1101976E-04 (-0.1511136E-05) number of electron 674.0000009 magnetization 0.0085564 augmentation part 200.1708968 magnetization 0.0049552 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.391610 electrons x Angstroem Tr[quadrupol] -14402.097512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004486 eV added-field ion interaction -26.658744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47060E-02 rms(broyden)= 0.47057E-02 rms(prec ) = 0.55127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0637 11.0996 5.1356 3.3063 2.2629 2.0546 1.8266 1.8266 1.4482 1.3056 1.1501 1.1501 0.9738 0.9161 0.9161 0.7852 0.7852 0.7445 0.5855 0.5855 0.0871 0.5188 0.4560 0.4560 0.4288 0.1518 0.1675 0.1675 0.1748 0.1793 0.1899 0.3634 0.3634 0.2228 0.3465 0.3465 0.2429 0.2507 0.2680 0.2721 0.2970 0.2970 0.3238 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.98905141 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402724.25663878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08214352 PAW double counting = 61425.48573735 -59803.94009832 entropy T*S EENTRO = -0.00067331 eigenvalues EBANDS = -2431.76971460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68906472 eV energy without entropy = -416.68839141 energy(sigma->0) = -416.68884028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) : 0.1868555E-03 (-0.4326724E-05) number of electron 674.0000009 magnetization 0.0018819 augmentation part 200.1692415 magnetization -0.0020453 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.398628 electrons x Angstroem Tr[quadrupol] -14402.160648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004649 eV added-field ion interaction -27.136481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34444E-02 rms(broyden)= 0.34436E-02 rms(prec ) = 0.39358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0938 11.1175 5.2491 3.2068 3.0626 2.4004 2.0276 2.0276 1.3070 1.3070 1.4132 1.2709 0.9482 0.9482 0.8649 0.8649 0.8545 0.7421 0.6135 0.6135 0.5029 0.5029 0.5096 0.0801 0.4060 0.4060 0.4157 0.1509 0.1673 0.1680 0.1752 0.1789 0.1789 0.1890 0.3477 0.3477 0.3240 0.3122 0.3069 0.2882 0.2882 0.2461 0.2583 0.2665 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.51115199 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402726.13983809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08107985 PAW double counting = 61425.45415780 -59803.90774313 entropy T*S EENTRO = -0.00069038 eigenvalues EBANDS = -2429.40812392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68887786 eV energy without entropy = -416.68818748 energy(sigma->0) = -416.68864773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7224 total energy-change (2. order) :-0.1800603E-03 (-0.3017252E-05) number of electron 674.0000009 magnetization -0.0036295 augmentation part 200.1680322 magnetization -0.0055629 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.403385 electrons x Angstroem Tr[quadrupol] -14402.209209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004760 eV added-field ion interaction -27.460348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20679E-02 rms(broyden)= 0.20668E-02 rms(prec ) = 0.23663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 8.7423 3.5252 2.3032 2.2357 2.2357 1.8371 1.8371 1.3869 1.1063 1.1063 1.1392 1.1392 1.0142 0.8039 0.8039 0.7764 0.6833 0.6433 0.5666 0.0762 0.4835 0.4835 0.4086 0.3723 0.3723 0.1643 0.1697 0.1816 0.1816 0.1744 0.2046 0.3540 0.2447 0.3265 0.2566 0.2704 0.2854 0.2909 0.3133 0.3054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.18717290 Ewald energy TEWEN = 352734.77049471 -Hartree energ DENC = -402727.50469125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07995416 PAW double counting = 61425.29848483 -59803.75148380 entropy T*S EENTRO = -0.00070034 eigenvalues EBANDS = -2427.71892246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68905792 eV energy without entropy = -416.68835758 energy(sigma->0) = -416.68882448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7971 total energy-change (2. order) : 0.5866212E-05 (-0.5653882E-05) number of electron 674.0000009 magnetization -0.0036295 augmentation part 200.1680322 magnetization -0.0055629 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.410898 electrons x Angstroem Tr[quadrupol] -14402.279900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004939 eV added-field ion interaction -27.971750 eV (added to PSCEN) Free energy of the ion-electron system (eV) 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| | | 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) -37.70123 E6 (eV) : -19.9337 E8 (eV) : -17.7675 % 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 388374.40544387630.98090************ -486.36669 -151.72633 31.81853 Hartree398677.10219398064.94131************ -299.66353 -102.68187 72.61249 E(xc) -2990.18816 -2990.63909 -3009.68602 -0.74428 -0.23319 -0.22506 Local ************************805085.72435 762.30877 257.94442 -104.91367 n-local 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-.764E+01 -.205E-03 0.128E-02 -.955E-03 ----------------------------------------------------------------------------------------------- -.549E+02 0.332E+01 -.667E+01 0.000E+00 0.256E-12 -.364E-11 0.549E+02 -.332E+01 0.664E+01 -.139E-02 -.427E-03 0.204E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00396 6.36722 0.01839 0.003298 -0.002671 -0.008373 9.62003 8.76693 0.01310 0.001337 -0.003328 0.000834 8.23445 6.36743 0.01618 -0.003357 -0.003626 -0.025973 6.84603 8.76823 0.02012 -0.001017 -0.002714 -0.015793 12.38955 3.96503 0.02028 0.005817 -0.004548 -0.011880 11.00629 1.56300 0.02831 -0.000194 -0.003168 -0.007974 9.62019 3.96472 0.01974 -0.000553 -0.004674 -0.020667 2.69222 1.56661 0.02363 0.000093 0.003623 0.002058 15.16079 8.76696 0.02381 0.003496 -0.002692 -0.008973 13.77297 6.36762 0.01446 0.002259 -0.001742 -0.005530 12.38911 8.76552 0.01955 0.002578 -0.004453 0.002994 5.45950 6.36732 0.01133 0.000541 -0.004011 -0.012583 8.23244 1.56149 0.02436 0.000981 -0.001039 -0.006676 6.84819 3.96331 0.01601 -0.002957 -0.000898 -0.014074 5.46132 1.56393 0.02808 0.000799 -0.001875 0.001067 4.07479 3.96359 0.01993 0.001599 -0.000022 -0.012687 12.39037 7.16261 2.31717 0.003818 -0.002335 -0.002945 11.00855 4.75992 2.31362 0.004086 0.001100 -0.026162 9.62218 7.16583 2.31112 -0.000133 0.002194 -0.015419 13.77729 4.76198 2.30978 0.009707 0.002505 0.002700 11.00689 9.56194 2.32144 0.000376 0.002786 -0.001078 4.08537 2.36633 2.33052 0.002861 0.009490 -0.004277 8.23876 9.56987 2.31103 -0.001019 0.006401 -0.010598 12.40019 2.36195 2.32280 0.003457 0.009562 -0.000116 8.23621 4.76040 2.30459 -0.002173 0.005637 -0.023539 6.84642 7.16434 2.30263 0.005961 0.002048 -0.010519 5.46282 4.76010 2.30465 0.001974 0.009174 -0.003477 15.16104 7.16153 2.30930 0.003128 0.000183 -0.006803 9.62182 2.35797 2.31665 -0.000441 0.006041 -0.011226 13.77498 9.56270 2.32345 0.005874 0.001436 -0.008889 6.84817 2.36188 2.32191 0.004022 0.005495 -0.010916 16.54989 9.56236 2.32553 0.003682 0.003143 -0.012219 5.46937 3.16193 4.58726 0.007908 0.012625 0.001197 4.07258 5.55801 4.55242 0.012099 0.008117 0.006407 2.69508 3.15847 4.58473 0.025978 0.014114 0.018374 12.38911 5.55430 4.57052 0.006096 0.007958 -0.012893 6.84654 0.75859 4.58673 0.006975 0.010388 -0.008780 11.00559 7.96125 4.58034 0.004820 0.012679 -0.018684 4.07816 0.76389 4.58488 0.003296 0.004708 -0.009010 13.77814 7.96649 4.57324 0.003615 -0.001706 -0.006103 9.62947 5.55841 4.55709 -0.002114 0.010622 -0.028217 8.24447 3.15346 4.56090 -0.024963 0.019894 -0.005901 6.85447 5.56476 4.54086 0.008820 -0.012229 -0.001469 11.01702 3.14596 4.56995 -0.003267 0.018657 -0.021239 8.23354 7.98303 4.55143 0.004844 -0.003438 -0.016256 1.30804 0.76329 4.58581 0.004354 0.005005 -0.018855 5.46291 7.96761 4.56874 0.002941 0.003255 -0.029013 9.62307 0.75810 4.58574 -0.003148 0.011770 -0.017783 6.84683 3.95396 6.82960 0.023448 0.048022 0.086248 5.45666 1.54669 6.89149 0.017213 0.023034 -0.007999 4.05292 3.96352 6.86700 0.048977 0.038083 0.040487 8.23608 1.55115 6.87888 0.009078 0.023409 -0.009986 5.46483 6.37690 6.81447 0.018249 0.025091 -0.033489 15.15989 8.76185 6.88745 0.010616 0.005380 -0.016883 13.76289 6.36908 6.84543 0.011901 0.009993 0.009016 12.39020 8.76023 6.88756 0.005565 0.013999 -0.013861 2.68626 1.55417 6.89214 0.010664 0.008672 -0.014973 12.38759 3.95672 6.88084 0.003662 0.013478 -0.024666 11.00622 1.55357 6.89186 0.001183 0.015329 -0.029508 9.64712 3.95529 6.83793 -0.002699 0.011892 -0.058038 9.62340 8.76830 6.88180 -0.005169 -0.006845 -0.029336 8.26035 6.39474 6.80480 -0.009292 -0.017237 0.028445 6.85185 8.76780 6.88032 0.005885 -0.007072 -0.032362 11.01029 6.36280 6.87983 -0.003040 0.004846 -0.038723 8.22410 3.85094 9.29169 0.603171 -0.060198 -0.265386 8.09717 5.37981 8.80629 -0.281804 -0.785371 0.324083 5.57133 4.80621 9.48140 -0.341830 0.291289 -0.089719 4.66919 6.08893 9.43753 -0.029266 -0.475771 -0.043728 7.61518 4.60274 9.25037 -1.027128 1.109253 -1.607907 4.63370 5.10529 9.35736 0.349811 0.110590 0.229870 8.78433 3.72163 11.06656 -1.802687 0.354079 2.019698 6.53028 4.99750 11.59747 0.786340 -0.143889 0.106629 7.48001 3.91034 11.80351 1.478995 -0.759497 -0.069969 ----------------------------------------------------------------------------------- total drift: -0.000882 0.002056 -0.008166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3902773382 eV energy without entropy= -454.3895593009 energy(sigma->0) = -454.39003799 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.214 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 7.198 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 0.364 0.271 7.199 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 0.275 7.198 7.839 45 0.366 0.273 7.202 7.842 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 7.207 7.788 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.207 7.781 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 7.202 7.792 60 0.377 0.217 7.214 7.809 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.219 7.828 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.203 7.794 65 1.181 0.680 0.376 2.238 66 1.126 0.623 0.323 2.073 67 1.150 0.630 0.339 2.119 68 1.163 0.612 0.340 2.116 69 0.148 0.641 0.000 0.789 70 0.148 0.636 0.000 0.784 71 0.156 0.616 0.000 0.773 72 0.156 0.619 0.000 0.776 73 0.526 0.684 0.100 1.311 -------------------------------------------------- tot 29.45 21.37 462.34 513.16 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): 8398.075 User time (sec): 6647.569 System time (sec): 1750.506 Elapsed time (sec): 8417.256 Maximum memory used (kb): 220964. Average memory used (kb): N/A Minor page faults: 786550 Major page faults: 5 Voluntary context switches: 4271