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 14:42:06 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 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 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 35 2.76 33 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 46 2.77 24 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.77 48 2.78 52 2.79 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 2.77 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 2.77 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 0.080 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 2.73 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 2.78 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 2.79 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 2.26 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 0.543 0.400 0.320- 69 1.00 66 1.60 66 0.450 0.559 0.303- 69 0.97 65 1.60 62 2.26 49 2.73 67 0.252 0.501 0.326- 70 0.98 68 1.56 68 0.104 0.633 0.325- 70 0.98 67 1.56 53 2.76 69 0.445 0.482 0.318- 66 0.97 65 1.00 70 0.153 0.532 0.322- 68 0.98 67 0.98 71 0.596 0.388 0.382- 72 0.331 0.519 0.399- 73 0.472 0.408 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) 0.660950520 0.663145600 0.000631670 0.411157910 0.913075030 0.000450130 0.411136290 0.663167930 0.000552710 0.160884040 0.913212440 0.000688030 0.911021380 0.412957070 0.000696800 0.911340190 0.162785680 0.000972900 0.661248590 0.412923670 0.000675830 0.161250070 0.163165210 0.000815040 0.910914900 0.913077560 0.000815430 0.910683450 0.663186570 0.000496680 0.660995310 0.912926820 0.000672560 0.160851810 0.663155420 0.000386810 0.661225550 0.162628080 0.000837060 0.411294560 0.412778480 0.000547480 0.411152420 0.162883160 0.000967360 0.161130290 0.412808430 0.000685670 0.744580270 0.745986740 0.079756490 0.745066260 0.495748850 0.079629820 0.494730720 0.746323170 0.079546180 0.994689050 0.495963380 0.079504630 0.494848970 0.995878740 0.079903330 0.245263600 0.246460380 0.080220120 0.244754780 0.996712540 0.079541770 0.995460770 0.246006970 0.079952640 0.494981900 0.495795590 0.079319800 0.244444590 0.746168320 0.079251690 0.244849350 0.495770070 0.079323950 0.994537400 0.745875810 0.079482250 0.745061780 0.245589360 0.079737040 0.744480240 0.995958280 0.079971850 0.494689410 0.245997070 0.079919580 0.994781630 0.995931500 0.080040330 0.328666550 0.329335010 0.157906650 0.077899010 0.578877210 0.156697800 0.078623590 0.328967440 0.157817320 0.828220930 0.578487040 0.157319780 0.578030410 0.079013390 0.157877990 0.578085080 0.829172920 0.157656050 0.328059520 0.079566090 0.157814400 0.827888060 0.829715660 0.157411920 0.579090140 0.578919310 0.156852990 0.579396540 0.328440340 0.156984570 0.328472860 0.579576970 0.156291940 0.829879410 0.327658320 0.157295640 0.326919450 0.831443340 0.156657530 0.078234640 0.079510410 0.157843920 0.077816670 0.829850170 0.157245470 0.828484490 0.078970620 0.157841030 0.411648070 0.411828490 0.235082480 0.411628690 0.161103260 0.237208630 0.159153650 0.412842880 0.236379500 0.662092980 0.161558920 0.236766470 0.160815580 0.664202680 0.234540010 0.911098680 0.912559770 0.237065250 0.909698330 0.663357340 0.235624690 0.661365660 0.912391530 0.237071670 0.161362090 0.161882170 0.237231570 0.911273450 0.412105480 0.236840020 0.911821750 0.161817760 0.237216230 0.664194760 0.411956500 0.235338530 0.411389000 0.913226370 0.236871210 0.412058850 0.666024320 0.234234410 0.161433530 0.913177370 0.236817230 0.661749610 0.662696040 0.236802620 0.542582970 0.400155180 0.319817860 0.450045940 0.558778840 0.303370630 0.251597290 0.500758110 0.326292290 0.104351300 0.633377370 0.324786700 0.445402460 0.481789520 0.317730850 0.152522230 0.531921010 0.322181850 0.596310850 0.387900020 0.381643320 0.330617080 0.519278270 0.399375710 0.471723990 0.408082020 0.405983020 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) 0.66095052 0.66314560 0.00063167 0.41115791 0.91307503 0.00045013 0.41113629 0.66316793 0.00055271 0.16088404 0.91321244 0.00068803 0.91102138 0.41295707 0.00069680 0.91134019 0.16278568 0.00097290 0.66124859 0.41292367 0.00067583 0.16125007 0.16316521 0.00081504 0.91091490 0.91307756 0.00081543 0.91068345 0.66318657 0.00049668 0.66099531 0.91292682 0.00067256 0.16085181 0.66315542 0.00038681 0.66122555 0.16262808 0.00083706 0.41129456 0.41277848 0.00054748 0.41115242 0.16288316 0.00096736 0.16113029 0.41280843 0.00068567 0.74458027 0.74598674 0.07975649 0.74506626 0.49574885 0.07962982 0.49473072 0.74632317 0.07954618 0.99468905 0.49596338 0.07950463 0.49484897 0.99587874 0.07990333 0.24526360 0.24646038 0.08022012 0.24475478 0.99671254 0.07954177 0.99546077 0.24600697 0.07995264 0.49498190 0.49579559 0.07931980 0.24444459 0.74616832 0.07925169 0.24484935 0.49577007 0.07932395 0.99453740 0.74587581 0.07948225 0.74506178 0.24558936 0.07973704 0.74448024 0.99595828 0.07997185 0.49468941 0.24599707 0.07991958 0.99478163 0.99593150 0.08004033 0.32866655 0.32933501 0.15790665 0.07789901 0.57887721 0.15669780 0.07862359 0.32896744 0.15781732 0.82822093 0.57848704 0.15731978 0.57803041 0.07901339 0.15787799 0.57808508 0.82917292 0.15765605 0.32805952 0.07956609 0.15781440 0.82788806 0.82971566 0.15741192 0.57909014 0.57891931 0.15685299 0.57939654 0.32844034 0.15698457 0.32847286 0.57957697 0.15629194 0.82987941 0.32765832 0.15729564 0.32691945 0.83144334 0.15665753 0.07823464 0.07951041 0.15784392 0.07781667 0.82985017 0.15724547 0.82848449 0.07897062 0.15784103 0.41164807 0.41182849 0.23508248 0.41162869 0.16110326 0.23720863 0.15915365 0.41284288 0.23637950 0.66209298 0.16155892 0.23676647 0.16081558 0.66420268 0.23454001 0.91109868 0.91255977 0.23706525 0.90969833 0.66335734 0.23562469 0.66136566 0.91239153 0.23707167 0.16136209 0.16188217 0.23723157 0.91127345 0.41210548 0.23684002 0.91182175 0.16181776 0.23721623 0.66419476 0.41195650 0.23533853 0.41138900 0.91322637 0.23687121 0.41205885 0.66602432 0.23423441 0.16143353 0.91317737 0.23681723 0.66174961 0.66269604 0.23680262 0.54258297 0.40015518 0.31981786 0.45004594 0.55877884 0.30337063 0.25159729 0.50075811 0.32629229 0.10435130 0.63337737 0.32478670 0.44540246 0.48178952 0.31773085 0.15252223 0.53192101 0.32218185 0.59631085 0.38790002 0.38164332 0.33061708 0.51927827 0.39937571 0.47172399 0.40808202 0.40598302 position of ions in cartesian coordinates (Angst): 11.00400580 6.36721668 0.01835154 9.62005145 8.76692323 0.01307736 8.23446441 6.36743109 0.01605756 6.84605201 8.76824257 0.01998893 12.38960878 3.96502238 0.02024372 11.00633097 1.56299265 0.02826509 9.62021789 3.96470169 0.01963449 2.69226134 1.56663672 0.02367888 15.16082084 8.76694752 0.02369021 13.77299674 6.36761006 0.01442975 12.38915192 8.76550018 0.01953949 5.45951626 6.36731097 0.01123776 8.23246153 1.56147945 0.02431861 6.84819790 3.96330764 0.01590561 5.46133997 1.56392861 0.02810414 4.07481789 3.96359521 0.01992037 12.39042607 7.16261891 2.31711838 11.00863313 4.75995068 2.31343831 9.62223428 7.16584916 2.31100837 13.77736507 4.76201050 2.30980124 11.00694396 9.56196607 2.32138443 4.08545343 2.36639833 2.33058795 8.23879702 9.56997183 2.31088024 12.40030037 2.36204490 2.32281701 8.23623215 4.76039945 2.30443148 6.84647879 7.16436236 2.30245272 5.46289632 4.76015442 2.30455205 15.16106064 7.16155381 2.30915105 9.62183701 2.35803520 2.31655331 13.77502161 9.56272978 2.32337511 6.84824390 2.36194985 2.32185654 16.54993943 9.56247265 2.32536461 5.46954484 3.16212212 4.58756900 4.07263495 5.55811066 4.55244899 2.69530615 3.15859288 4.58497374 12.38921554 5.55436443 4.57051901 6.84657160 0.75864995 4.58673635 11.00564906 7.96133406 4.58028846 4.07823341 0.76395672 4.58488891 13.77819816 7.96654519 4.57319590 9.62952385 5.55851489 4.55695763 8.24440340 3.15353191 4.56078035 6.85460104 5.56482943 4.54065778 11.01714664 3.14602332 4.56981768 8.23358700 7.98313358 4.55127905 1.30814149 0.76342210 4.58574654 5.46297794 7.96783670 4.56836012 9.62309364 0.75823929 4.58566258 6.84685101 3.95418628 6.82971298 5.45675354 1.54683883 6.89148276 4.05309405 3.96392598 6.86739454 8.23615180 1.55121387 6.87863695 5.46492002 6.37736628 6.81395292 15.15998804 8.76197594 6.88731723 13.76302146 6.36924971 6.84546549 12.39029060 8.76036058 6.88750375 2.68639083 1.55431756 6.89214923 12.38768271 3.95684581 6.88077375 11.00630436 1.55369913 6.89170356 9.64752032 3.95541537 6.83715185 9.62345247 8.76837632 6.88167990 8.26052699 6.39485682 6.80507450 6.85194974 8.76790585 6.88011165 11.01037312 6.36290022 6.87968719 8.23380265 3.84210457 9.29148012 8.08717614 5.36513543 8.81364842 5.56536099 4.80804727 9.47957792 4.66802769 6.08139594 9.43583690 7.60890796 4.62591966 9.23084744 4.63967575 5.10725899 9.36015973 8.76154238 3.72443620 11.08765883 6.54411101 4.98586926 11.60282753 7.49213831 3.91821441 11.79478582 -------------------------------------------------------------------------------------------------------- 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) : 0.4224506E+04 (-0.2538448E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14403.534704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005135 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741634 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -403238.86669644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62008530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00091420 eigenvalues EBANDS = 2468.24476671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.50601844 eV energy without entropy = 4224.50510424 energy(sigma->0) = 4224.50571371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4327725E+04 (-0.3927246E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14403.534704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005135 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741634 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -403238.86669644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62008530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00493935 eigenvalues EBANDS = -1859.47479199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.21939381 eV energy without entropy = -103.21445446 energy(sigma->0) = -103.21774736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3237223E+03 (-0.3022241E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14403.534704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005135 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741634 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -403238.86669644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62008530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00928657 eigenvalues EBANDS = -2183.21132443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.94170033 eV energy without entropy = -426.95098690 energy(sigma->0) = -426.94479585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8505290E+01 (-0.8404323E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14403.534704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005135 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741634 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -403238.86669644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62008530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01102926 eigenvalues EBANDS = -2191.71835710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.44699031 eV energy without entropy = -435.45801957 energy(sigma->0) = -435.45066673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.2880137E+00 (-0.2872528E+00) number of electron 674.0000009 magnetization 69.8701766 augmentation part 188.3252419 magnetization 53.6416438 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14403.534704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99555E+01 rms(broyden)= 0.99550E+01 rms(prec ) = 0.10032E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741634 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -403238.86669644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62008530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01109848 eigenvalues EBANDS = -2192.00643997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.73500397 eV energy without entropy = -435.74610244 energy(sigma->0) = -435.73870346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4589500E+02 (-0.1114686E+02) number of electron 674.0000009 magnetization 67.2574780 augmentation part 199.4638495 magnetization 50.6303759 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.877297 electrons x Angstroem Tr[quadrupol] -14390.217338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022516 eV added-field ion interaction 9.990864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73612E+01 rms(broyden)= 0.73605E+01 rms(prec ) = 0.79407E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8854 0.8854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.62062928 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402395.04844317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13671841 PAW double counting = 52075.07092353 -50367.04706304 entropy T*S EENTRO = 0.00675981 eigenvalues EBANDS = -2914.57713940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.84000596 eV energy without entropy = -389.84676577 energy(sigma->0) = -389.84225923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11416 total energy-change (2. order) :-0.4367183E+03 (-0.4611507E+02) number of electron 674.0000008 magnetization 65.7908210 augmentation part 181.1159790 magnetization 45.7244659 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.706067 electrons x Angstroem Tr[quadrupol] -14396.255788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.315630 eV added-field ion interaction -356.486461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15217E+02 rms(broyden)= 0.15216E+02 rms(prec ) = 0.20583E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5877 1.0368 0.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 995.85019102 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -403203.64308858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.97988118 PAW double counting = 55815.65202815 -54138.85760469 entropy T*S EENTRO = 0.01291195 eigenvalues EBANDS = -2136.55022139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -826.55829373 eV energy without entropy = -826.57120568 energy(sigma->0) = -826.56259771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9986 total energy-change (2. order) : 0.3308896E+03 (-0.1131081E+02) number of electron 674.0000009 magnetization 62.8898341 augmentation part 195.5260912 magnetization 50.9710276 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.986102 electrons x Angstroem Tr[quadrupol] -14405.945349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.115399 eV added-field ion interaction 93.727265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91390E+01 rms(broyden)= 0.91387E+01 rms(prec ) = 0.10240E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6151 1.3701 0.3160 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.26414785 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402973.24607093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.35699323 PAW double counting = 57722.80067632 -56070.14989460 entropy T*S EENTRO = -0.00541983 eigenvalues EBANDS = -2462.68669280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.66865213 eV energy without entropy = -495.66323230 energy(sigma->0) = -495.66684552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.6797443E+02 (-0.6650503E+01) number of electron 674.0000009 magnetization 60.0046030 augmentation part 199.4704126 magnetization 50.0839010 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.711671 electrons x Angstroem Tr[quadrupol] -14383.686339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014817 eV added-field ion interaction -25.091474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61518E+01 rms(broyden)= 0.61515E+01 rms(prec ) = 0.84353E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 1.6974 0.6774 0.3635 0.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.54599070 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402351.27573937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.07010616 PAW double counting = 60568.66918813 -58946.83477215 entropy T*S EENTRO = -0.00154642 eigenvalues EBANDS = -2871.86505715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.69422148 eV energy without entropy = -427.69267506 energy(sigma->0) = -427.69370600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) : 0.4938387E+02 (-0.3862217E+01) number of electron 674.0000009 magnetization 57.8562784 augmentation part 200.0450211 magnetization 42.6021057 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.243870 electrons x Angstroem Tr[quadrupol] -14412.320131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.147297 eV added-field ion interaction -105.891736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34311E+01 rms(broyden)= 0.34310E+01 rms(prec ) = 0.48892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 1.8185 0.6551 0.6551 0.3447 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1247.61324833 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -403024.79377040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.90060602 PAW double counting = 61173.62613174 -59546.07471847 entropy T*S EENTRO = -0.01242106 eigenvalues EBANDS = -2078.56703412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.31034934 eV energy without entropy = -378.29792828 energy(sigma->0) = -378.30620898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) :-0.1040793E+02 (-0.2198601E+01) number of electron 674.0000010 magnetization 56.3019323 augmentation part 200.3212622 magnetization 40.4866283 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.442820 electrons x Angstroem Tr[quadrupol] -14423.423631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005737 eV added-field ion interaction -22.218563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46077E+01 rms(broyden)= 0.46071E+01 rms(prec ) = 0.60662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6894 2.1240 0.6697 0.4782 0.4782 0.1217 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.42798202 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -403174.10877967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.08427591 PAW double counting = 61752.38125289 -60127.53821986 entropy T*S EENTRO = -0.01874042 eigenvalues EBANDS = -2019.94365487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.71827536 eV energy without entropy = -388.69953494 energy(sigma->0) = -388.71202856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9972 total energy-change (2. order) : 0.1382573E+02 (-0.5948083E+00) number of electron 674.0000010 magnetization 55.4354585 augmentation part 200.4986789 magnetization 39.7071489 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.140684 electrons x Angstroem Tr[quadrupol] -14417.776847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000579 eV added-field ion interaction -6.639109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29186E+01 rms(broyden)= 0.29185E+01 rms(prec ) = 0.37040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6593 2.0091 0.5984 0.5984 0.5066 0.5066 0.1215 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.01259339 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -403061.10546335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09021035 PAW double counting = 62420.00719163 -60803.14234800 entropy T*S EENTRO = 0.00055222 eigenvalues EBANDS = -2125.75289297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.89254809 eV energy without entropy = -374.89310031 energy(sigma->0) = -374.89273217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.1986854E+01 (-0.3183111E+00) number of electron 674.0000010 magnetization 54.4506568 augmentation part 201.1552281 magnetization 38.2028953 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.256350 electrons x Angstroem Tr[quadrupol] -14409.326780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001922 eV added-field ion interaction 7.508452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21052E+01 rms(broyden)= 0.21052E+01 rms(prec ) = 0.27313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6385 2.0583 0.6412 0.6412 0.5766 0.1216 0.4057 0.4057 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.15881129 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402868.05320063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82269158 PAW double counting = 62131.16319041 -60512.53033518 entropy T*S EENTRO = 0.00262107 eigenvalues EBANDS = -2331.46708084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.90569367 eV energy without entropy = -372.90831474 energy(sigma->0) = -372.90656736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10235 total energy-change (2. order) :-0.1148495E+01 (-0.1812757E+00) number of electron 674.0000010 magnetization 52.7560170 augmentation part 201.1250284 magnetization 37.1146751 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.397779 electrons x Angstroem Tr[quadrupol] -14404.355165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004629 eV added-field ion interaction 12.837718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13373E+01 rms(broyden)= 0.13372E+01 rms(prec ) = 0.14688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6418 2.1146 0.7899 0.7899 0.5668 0.4411 0.4411 0.1216 0.2792 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.48537026 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402770.69425752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.60155519 PAW double counting = 62240.35742705 -60622.79053923 entropy T*S EENTRO = -0.01576399 eigenvalues EBANDS = -2430.99558908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.05418870 eV energy without entropy = -374.03842470 energy(sigma->0) = -374.04893403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10416 total energy-change (2. order) :-0.5054904E+01 (-0.1316499E+00) number of electron 674.0000010 magnetization 50.9077657 augmentation part 201.1399466 magnetization 35.6660453 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.518934 electrons x Angstroem Tr[quadrupol] -14399.743282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007878 eV added-field ion interaction 13.651237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14449E+01 rms(broyden)= 0.14448E+01 rms(prec ) = 0.16726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6538 2.0438 0.8422 0.8422 0.6715 0.6715 0.4373 0.4373 0.1216 0.2546 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.29564071 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402695.98074867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.79397587 PAW double counting = 62426.79081406 -60810.46059923 entropy T*S EENTRO = -0.01431694 eigenvalues EBANDS = -2506.53146747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.10909305 eV energy without entropy = -379.09477612 energy(sigma->0) = -379.10432074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.3233880E+01 (-0.1494820E+00) number of electron 674.0000010 magnetization 48.7466782 augmentation part 200.7719910 magnetization 33.1703948 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.388832 electrons x Angstroem Tr[quadrupol] -14401.100299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004423 eV added-field ion interaction 10.228730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12159E+01 rms(broyden)= 0.12159E+01 rms(prec ) = 0.14148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6798 1.9788 1.1010 1.1010 0.7315 0.7315 0.1216 0.4695 0.3817 0.3817 0.2827 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.87658861 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402747.60211066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.85580922 PAW double counting = 62367.02418456 -60748.00042413 entropy T*S EENTRO = -0.00682686 eigenvalues EBANDS = -2455.48780289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34297352 eV energy without entropy = -382.33614666 energy(sigma->0) = -382.34069790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4371814E+01 (-0.1693109E+00) number of electron 674.0000009 magnetization 45.9688209 augmentation part 200.3599053 magnetization 30.8647957 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.222974 electrons x Angstroem Tr[quadrupol] -14403.272070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction 5.200360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95802E+00 rms(broyden)= 0.95800E+00 rms(prec ) = 0.10806E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7059 2.1071 1.3251 1.3251 0.7137 0.7137 0.6818 0.3839 0.3839 0.1216 0.2831 0.2410 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.85118700 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402818.55084579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.70431586 PAW double counting = 62313.77778384 -60692.55680358 entropy T*S EENTRO = -0.00530632 eigenvalues EBANDS = -2382.93272754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.71478791 eV energy without entropy = -386.70948159 energy(sigma->0) = -386.71301914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.4206983E+01 (-0.1199166E+00) number of electron 674.0000009 magnetization 43.6403870 augmentation part 200.2433133 magnetization 29.0371897 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.187451 electrons x Angstroem Tr[quadrupol] -14403.390152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001028 eV added-field ion interaction 8.846112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82099E+00 rms(broyden)= 0.82098E+00 rms(prec ) = 0.10069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 2.1110 1.8571 1.1017 0.7207 0.7207 0.7150 0.4237 0.4237 0.4086 0.1216 0.2612 0.2612 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.49736545 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402837.56617786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.82325550 PAW double counting = 62329.91893796 -60708.58492415 entropy T*S EENTRO = -0.00900432 eigenvalues EBANDS = -2368.99883188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.92177068 eV energy without entropy = -390.91276636 energy(sigma->0) = -390.91876924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.3352754E+01 (-0.9141590E-01) number of electron 674.0000009 magnetization 41.1658784 augmentation part 200.2908648 magnetization 27.4541551 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.219487 electrons x Angstroem Tr[quadrupol] -14402.681036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001409 eV added-field ion interaction 12.322532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84156E+00 rms(broyden)= 0.84155E+00 rms(prec ) = 0.10499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7340 2.1925 2.1925 0.7664 0.7664 0.8799 0.8799 0.6120 0.4103 0.4103 0.1216 0.3457 0.2739 0.2330 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.97340425 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402820.52026851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.54285404 PAW double counting = 62287.35326173 -60666.14731108 entropy T*S EENTRO = -0.01267858 eigenvalues EBANDS = -2390.46139495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.27452448 eV energy without entropy = -394.26184590 energy(sigma->0) = -394.27029828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.3081104E+01 (-0.9726985E-01) number of electron 674.0000009 magnetization 39.4829857 augmentation part 200.3688162 magnetization 26.8556308 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.284653 electrons x Angstroem Tr[quadrupol] -14402.212944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002370 eV added-field ion interaction 15.981120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71984E+00 rms(broyden)= 0.71983E+00 rms(prec ) = 0.84851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7297 2.2300 2.2300 0.9656 0.9656 0.7874 0.7874 0.5645 0.5645 0.3835 0.3835 0.1216 0.2812 0.2456 0.2456 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.63103086 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402801.77588746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.28856192 PAW double counting = 62163.35555181 -60541.54459153 entropy T*S EENTRO = -0.01943144 eigenvalues EBANDS = -2414.28847104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.35562827 eV energy without entropy = -397.33619683 energy(sigma->0) = -397.34915112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10769 total energy-change (2. order) :-0.1786028E+01 (-0.4082274E-01) number of electron 674.0000009 magnetization 37.0689069 augmentation part 200.4021702 magnetization 25.2040892 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.337481 electrons x Angstroem Tr[quadrupol] -14401.919283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003332 eV added-field ion interaction 18.946996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67442E+00 rms(broyden)= 0.67441E+00 rms(prec ) = 0.77789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7383 2.4998 2.0371 1.1540 1.1540 0.7462 0.7462 0.6597 0.6597 0.3941 0.3941 0.1216 0.3105 0.2646 0.2646 0.1906 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.59594592 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402791.15482043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.99537309 PAW double counting = 62114.45677461 -60492.50893354 entropy T*S EENTRO = -0.02264487 eigenvalues EBANDS = -2428.50095967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.14165626 eV energy without entropy = -399.11901139 energy(sigma->0) = -399.13410797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11394 total energy-change (2. order) :-0.2114765E+01 (-0.5571409E-01) number of electron 674.0000009 magnetization 31.8113313 augmentation part 200.4083564 magnetization 20.8041811 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.384601 electrons x Angstroem Tr[quadrupol] -14401.565043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004327 eV added-field ion interaction 21.592448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69124E+00 rms(broyden)= 0.69124E+00 rms(prec ) = 0.80934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8575 3.7402 2.2213 1.4882 1.4882 0.7377 0.7377 0.6815 0.6815 0.6737 0.3964 0.3964 0.1216 0.3111 0.2700 0.2396 0.1908 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.24040258 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402781.75782925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.46963776 PAW double counting = 62080.53126119 -60458.64346147 entropy T*S EENTRO = -0.01660953 eigenvalues EBANDS = -2441.07743145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.25642155 eV energy without entropy = -401.23981202 energy(sigma->0) = -401.25088504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12765 total energy-change (2. order) :-0.3646034E+01 (-0.1742164E+00) number of electron 674.0000010 magnetization 28.0629528 augmentation part 200.2468845 magnetization 19.1672006 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.303268 electrons x Angstroem Tr[quadrupol] -14402.656266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002691 eV added-field ion interaction 17.026188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67267E+00 rms(broyden)= 0.67266E+00 rms(prec ) = 0.76711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8988 4.6439 2.3809 1.5607 1.5607 0.7468 0.7468 0.6900 0.6900 0.6919 0.3922 0.3922 0.1216 0.3720 0.2899 0.2700 0.2408 0.1906 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.67577853 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402804.78142040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.93409584 PAW double counting = 61967.02758454 -60344.39654078 entropy T*S EENTRO = -0.02325232 eigenvalues EBANDS = -2415.33630976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.90245572 eV energy without entropy = -404.87920340 energy(sigma->0) = -404.89470495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12053 total energy-change (2. order) :-0.2369946E+01 (-0.7756398E-01) number of electron 674.0000010 magnetization 26.3067773 augmentation part 200.1300910 magnetization 18.8925727 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.169772 electrons x Angstroem Tr[quadrupol] -14404.254121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000843 eV added-field ion interaction 8.518350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52170E+00 rms(broyden)= 0.52169E+00 rms(prec ) = 0.55677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8862 4.9732 2.3843 1.5961 1.5961 0.7504 0.7504 0.7078 0.7078 0.6415 0.3872 0.3872 0.1216 0.3593 0.2887 0.2887 0.2694 0.2375 0.1907 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.16978802 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402832.50054424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.09295269 PAW double counting = 61854.67604192 -60231.21191940 entropy T*S EENTRO = -0.02501463 eigenvalues EBANDS = -2380.47131510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.27240210 eV energy without entropy = -407.24738748 energy(sigma->0) = -407.26406389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11022 total energy-change (2. order) :-0.1546574E+01 (-0.1693384E-01) number of electron 674.0000010 magnetization 25.3541879 augmentation part 200.0861125 magnetization 18.7644851 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.090251 electrons x Angstroem Tr[quadrupol] -14405.207293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 7.759621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49442E+00 rms(broyden)= 0.49442E+00 rms(prec ) = 0.51665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8532 5.0351 2.3876 1.6073 1.6073 0.7511 0.7511 0.7107 0.7107 0.6275 0.3881 0.3881 0.3323 0.3036 0.3036 0.1216 0.2692 0.2379 0.1908 0.2018 0.1390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.41166440 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402845.98378066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.74060026 PAW double counting = 61822.23323853 -60198.63083781 entropy T*S EENTRO = -0.02795653 eigenvalues EBANDS = -2366.55951291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.81897610 eV energy without entropy = -408.79101957 energy(sigma->0) = -408.80965726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.6727735E+00 (-0.4957931E-02) number of electron 674.0000010 magnetization 25.7171176 augmentation part 200.0738888 magnetization 19.6195423 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.044992 electrons x Angstroem Tr[quadrupol] -14405.500906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 2.928645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49490E+00 rms(broyden)= 0.49490E+00 rms(prec ) = 0.51543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8555 4.9316 2.3095 1.5609 1.5609 0.8554 0.7515 0.7515 0.7088 0.7088 0.5705 0.5705 0.3951 0.3951 0.1216 0.3878 0.3134 0.2698 0.2395 0.1907 0.1993 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.58086685 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402852.48921905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.14516657 PAW double counting = 61809.95607509 -60186.34397720 entropy T*S EENTRO = -0.02866118 eigenvalues EBANDS = -2355.30960934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49174965 eV energy without entropy = -409.46308847 energy(sigma->0) = -409.48219592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) : 0.1509468E+00 (-0.7661986E-03) number of electron 674.0000010 magnetization 27.5034198 augmentation part 200.0801532 magnetization 21.2052679 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.067182 electrons x Angstroem Tr[quadrupol] -14405.527931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction 6.177064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48860E+00 rms(broyden)= 0.48860E+00 rms(prec ) = 0.50780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 4.8670 1.9471 2.2501 1.5211 1.5211 0.7539 0.7539 0.6803 0.6803 0.6650 0.6650 0.5377 0.3973 0.3973 0.1216 0.3230 0.2755 0.2755 0.2401 0.1907 0.1983 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82921369 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402850.20622682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27044489 PAW double counting = 61815.84008227 -60192.26114745 entropy T*S EENTRO = -0.02886272 eigenvalues EBANDS = -2360.78191531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34080282 eV energy without entropy = -409.31194010 energy(sigma->0) = -409.33118191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11844 total energy-change (2. order) : 0.5580618E+00 (-0.6194230E-02) number of electron 674.0000010 magnetization 30.0283778 augmentation part 200.1164314 magnetization 22.7408813 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.140736 electrons x Angstroem Tr[quadrupol] -14405.044824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000579 eV added-field ion interaction 15.039569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48963E+00 rms(broyden)= 0.48963E+00 rms(prec ) = 0.51282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 5.0608 3.6092 2.3031 1.4966 1.4966 0.7531 0.7531 0.8950 0.8950 0.6792 0.6792 0.6273 0.3939 0.3939 0.1216 0.3591 0.2989 0.2919 0.2689 0.2399 0.1907 0.1985 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.69127060 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402838.33786896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.75805020 PAW double counting = 61845.30163063 -60221.91391231 entropy T*S EENTRO = -0.02558570 eigenvalues EBANDS = -2381.25393414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.78274106 eV energy without entropy = -408.75715535 energy(sigma->0) = -408.77421249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13844 total energy-change (2. order) :-0.2022620E+00 (-0.1158761E-01) number of electron 674.0000010 magnetization 34.3087927 augmentation part 200.1577497 magnetization 25.5916842 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.206902 electrons x Angstroem Tr[quadrupol] -14404.363233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001252 eV added-field ion interaction 23.344976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48772E+00 rms(broyden)= 0.48771E+00 rms(prec ) = 0.49920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 5.7833 5.1544 2.3495 1.4774 1.4774 1.0295 1.0295 0.7496 0.7496 0.6878 0.6878 0.5328 0.5010 0.3936 0.3936 0.1216 0.3419 0.3072 0.2689 0.2397 0.2517 0.1907 0.1984 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.99600474 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402820.78338822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.84918668 PAW double counting = 61838.90303166 -60215.38705535 entropy T*S EENTRO = -0.01268973 eigenvalues EBANDS = -2407.54770143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.98500303 eV energy without entropy = -408.97231329 energy(sigma->0) = -408.98077312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14424 total energy-change (2. order) : 0.1294385E+00 (-0.1653282E-01) number of electron 674.0000010 magnetization 32.1748651 augmentation part 200.1847970 magnetization 22.1140687 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.343769 electrons x Angstroem Tr[quadrupol] -14403.092032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003457 eV added-field ion interaction 39.813514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62419E+00 rms(broyden)= 0.62418E+00 rms(prec ) = 0.62991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9720 5.4382 4.4901 2.3144 1.4734 1.4734 1.0351 1.0351 0.7503 0.7503 0.6775 0.6775 0.5733 0.4883 0.3939 0.3939 0.2495 0.1216 0.3375 0.3055 0.2694 0.2397 0.2520 0.1907 0.1984 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.46233782 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402789.62237049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.45051429 PAW double counting = 61855.28934490 -60231.78535829 entropy T*S EENTRO = -0.00836092 eigenvalues EBANDS = -2455.63928048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85556455 eV energy without entropy = -408.84720363 energy(sigma->0) = -408.85277758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11029 total energy-change (2. order) :-0.7074334E+00 (-0.2839130E-02) number of electron 674.0000010 magnetization 20.1086792 augmentation part 200.1708409 magnetization 10.5612349 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.228825 electrons x Angstroem Tr[quadrupol] -14403.281447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001532 eV added-field ion interaction 18.308560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56975E+00 rms(broyden)= 0.56975E+00 rms(prec ) = 0.58009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0037 7.7619 2.1740 1.8460 1.8460 1.5454 1.5454 1.1169 1.1169 0.7499 0.7499 0.6595 0.6595 0.6025 0.6025 0.3945 0.3945 0.1216 0.3460 0.3066 0.2684 0.2684 0.2399 0.1907 0.1984 0.2195 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.95930977 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402805.61786352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64541433 PAW double counting = 61837.05952038 -60213.47753899 entropy T*S EENTRO = -0.00938982 eigenvalues EBANDS = -2418.12005871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56299794 eV energy without entropy = -409.55360812 energy(sigma->0) = -409.55986800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16603 total energy-change (2. order) :-0.2433547E+01 (-0.1222492E+00) number of electron 674.0000010 magnetization 13.8452920 augmentation part 200.0538688 magnetization 9.1723946 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.174235 electrons x Angstroem Tr[quadrupol] -14408.733776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000888 eV added-field ion interaction -16.540059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63139E+00 rms(broyden)= 0.63135E+00 rms(prec ) = 0.70567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0849 9.8614 2.0961 2.0961 2.1022 1.6592 1.6592 1.1545 1.1545 0.7501 0.7501 0.6953 0.6953 0.5918 0.5918 0.3945 0.3945 0.1216 0.3498 0.3498 0.2992 0.2723 0.2573 0.2399 0.1715 0.1907 0.1985 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.11133434 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402902.72684996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37802713 PAW double counting = 61743.85830030 -60120.07155989 entropy T*S EENTRO = -0.02224811 eigenvalues EBANDS = -2286.52115734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.99654491 eV energy without entropy = -411.97429680 energy(sigma->0) = -411.98912887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15153 total energy-change (2. order) :-0.1120128E+01 (-0.3033384E-01) number of electron 674.0000010 magnetization 10.3453296 augmentation part 199.8443539 magnetization 7.8483942 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.422570 electrons x Angstroem Tr[quadrupol] -14411.394113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005224 eV added-field ion interaction -41.375078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62831E+00 rms(broyden)= 0.62819E+00 rms(prec ) = 0.70567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0894 10.7562 2.1146 2.1146 2.1355 1.7364 1.7364 1.1163 1.1163 0.7502 0.7502 0.6933 0.6933 0.5865 0.5865 0.3945 0.3945 0.1216 0.3525 0.3525 0.2997 0.2736 0.2573 0.2400 0.1907 0.1983 0.2043 0.1724 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.27197948 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402953.01123781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37252069 PAW double counting = 61722.94181918 -60099.35577727 entropy T*S EENTRO = -0.00946162 eigenvalues EBANDS = -2211.32412387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.11667258 eV energy without entropy = -413.10721096 energy(sigma->0) = -413.11351871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12908 total energy-change (2. order) :-0.7399207E+00 (-0.9032516E-02) number of electron 674.0000010 magnetization 9.4122426 augmentation part 199.5669775 magnetization 7.3181527 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.618826 electrons x Angstroem Tr[quadrupol] -14413.595207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011203 eV added-field ion interaction -36.588707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69854E+00 rms(broyden)= 0.69795E+00 rms(prec ) = 0.75935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0893 11.5322 2.1074 2.1074 2.0951 1.7426 1.7426 1.1542 1.1542 0.7504 0.7504 0.7046 0.7046 0.5650 0.5650 0.3942 0.3942 0.3941 0.3941 0.1216 0.1095 0.2972 0.2972 0.2673 0.2397 0.2555 0.1984 0.1714 0.1907 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.05237127 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402965.97979673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68650027 PAW double counting = 61691.20006236 -60067.59027464 entropy T*S EENTRO = 0.01210342 eigenvalues EBANDS = -2203.23516784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85659327 eV energy without entropy = -413.86869669 energy(sigma->0) = -413.86062774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.3545070E+00 (-0.3024810E-02) number of electron 674.0000010 magnetization 9.8197569 augmentation part 199.1825318 magnetization 8.8278276 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.657043 electrons x Angstroem Tr[quadrupol] -14413.682206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012629 eV added-field ion interaction -50.610531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89566E+00 rms(broyden)= 0.89492E+00 rms(prec ) = 0.10308E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 11.5237 2.1290 2.1290 2.0860 1.7082 1.7082 1.1726 1.1726 0.7504 0.7504 0.7057 0.7057 0.5633 0.5633 0.3942 0.3942 0.3954 0.3954 0.1216 0.0852 0.0852 0.2980 0.2980 0.2673 0.2397 0.2548 0.1984 0.1907 0.1714 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.02912099 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402982.44453978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56059299 PAW double counting = 61691.44924840 -60067.89946603 entropy T*S EENTRO = 0.01025422 eigenvalues EBANDS = -2172.91391969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21110027 eV energy without entropy = -414.22135449 energy(sigma->0) = -414.21451834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10731 total energy-change (2. order) : 0.2687582E+00 (-0.1300389E-02) number of electron 674.0000010 magnetization 9.7988852 augmentation part 199.1665258 magnetization 8.7259106 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.635937 electrons x Angstroem Tr[quadrupol] -14413.398736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011831 eV added-field ion interaction -54.676938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92362E+00 rms(broyden)= 0.92359E+00 rms(prec ) = 0.10623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0260 11.5296 2.1233 2.1233 2.0850 1.7128 1.7128 1.1702 1.1702 0.7504 0.7504 0.7055 0.7055 0.5652 0.5652 0.3942 0.3942 0.1568 0.3947 0.3947 0.1216 0.0874 0.0874 0.2977 0.2977 0.2673 0.2397 0.2545 0.1984 0.1907 0.1714 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.96351262 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402986.67328183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97772557 PAW double counting = 61697.37468649 -60073.81337907 entropy T*S EENTRO = 0.00761199 eigenvalues EBANDS = -2164.77682649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.94234209 eV energy without entropy = -413.94995408 energy(sigma->0) = -413.94487942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10841 total energy-change (2. order) : 0.1547512E+00 (-0.1414911E-03) number of electron 674.0000010 magnetization 9.6640869 augmentation part 199.1696898 magnetization 8.5874627 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.617680 electrons x Angstroem Tr[quadrupol] -14413.138976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011162 eV added-field ion interaction -56.793049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92581E+00 rms(broyden)= 0.92581E+00 rms(prec ) = 0.10658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0107 11.5241 2.0797 2.0797 2.0721 1.7386 1.7386 1.1607 1.1607 0.7505 0.7505 0.7076 0.7076 0.5635 0.5635 0.2971 0.3941 0.3941 0.2426 0.2426 0.4142 0.3875 0.1216 0.2985 0.2985 0.2677 0.2397 0.2561 0.1984 0.1907 0.1714 0.1880 0.1408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.84807111 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402985.27687709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08334939 PAW double counting = 61697.67487615 -60074.11478882 entropy T*S EENTRO = 0.00778822 eigenvalues EBANDS = -2164.00761850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78759090 eV energy without entropy = -413.79537912 energy(sigma->0) = -413.79018698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11992 total energy-change (2. order) : 0.4049380E+00 (-0.2005372E-02) number of electron 674.0000010 magnetization 3.7380514 augmentation part 199.5278343 magnetization 3.3962608 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.574251 electrons x Angstroem Tr[quadrupol] -14412.683725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009647 eV added-field ion interaction -54.513244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70663E+00 rms(broyden)= 0.70587E+00 rms(prec ) = 0.78196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 13.6038 2.0816 2.0816 2.0755 1.7657 1.7657 1.1650 1.1650 0.7504 0.7504 0.6898 0.6898 0.5883 0.5883 0.2963 0.4441 0.4441 0.3941 0.3941 0.3147 0.3147 0.1216 0.3451 0.3050 0.2746 0.2746 0.2399 0.2562 0.1984 0.1907 0.1874 0.1719 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.12939075 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402973.03267246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17399780 PAW double counting = 61702.13609022 -60078.58529642 entropy T*S EENTRO = 0.01049084 eigenvalues EBANDS = -2178.21226227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.38265293 eV energy without entropy = -413.39314376 energy(sigma->0) = -413.38614987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16867 total energy-change (2. order) :-0.6676639E+00 (-0.1327854E-01) number of electron 674.0000010 magnetization 4.3040111 augmentation part 199.6142575 magnetization 4.7904596 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.700169 electrons x Angstroem Tr[quadrupol] -14414.587400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014342 eV added-field ion interaction -64.377593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65287E+00 rms(broyden)= 0.65278E+00 rms(prec ) = 0.76044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0469 13.5066 2.1213 2.1213 1.9990 1.7722 1.7722 1.1511 1.1511 0.7505 0.7505 0.6869 0.6869 0.6143 0.6143 0.5541 0.5541 0.2937 0.3258 0.3258 0.3945 0.3945 0.1216 0.3372 0.3372 0.3085 0.2727 0.2395 0.2635 0.2564 0.1984 0.1907 0.1867 0.1715 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.26034691 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402987.33237171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62861355 PAW double counting = 61665.59059996 -60042.16707518 entropy T*S EENTRO = 0.01616280 eigenvalues EBANDS = -2154.04420177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05031682 eV energy without entropy = -414.06647962 energy(sigma->0) = -414.05570442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13377 total energy-change (2. order) : 0.7082734E-01 (-0.2363590E-02) number of electron 674.0000010 magnetization 4.8644666 augmentation part 199.5362238 magnetization 4.4326381 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.700084 electrons x Angstroem Tr[quadrupol] -14414.426597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014338 eV added-field ion interaction -64.369748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58187E+00 rms(broyden)= 0.58135E+00 rms(prec ) = 0.69521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1145 15.5320 2.0722 2.0722 1.7732 1.7567 1.7567 1.4812 1.4812 0.8969 0.8969 0.7519 0.7519 0.6947 0.6947 0.5782 0.5337 0.5337 0.3001 0.3939 0.3939 0.2945 0.2945 0.1216 0.3676 0.3257 0.3049 0.2707 0.2707 0.2397 0.2542 0.1984 0.1907 0.1869 0.1716 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.26819494 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402983.05241889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57267956 PAW double counting = 61690.59372561 -60067.43912565 entropy T*S EENTRO = 0.00541822 eigenvalues EBANDS = -2157.92557189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97948949 eV energy without entropy = -413.98490770 energy(sigma->0) = -413.98129556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16364 total energy-change (2. order) :-0.5196731E+00 (-0.6251006E-02) number of electron 674.0000010 magnetization 2.1207108 augmentation part 200.0378473 magnetization 1.4701304 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.690895 electrons x Angstroem Tr[quadrupol] -14413.336765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013964 eV added-field ion interaction -61.463529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27510E+00 rms(broyden)= 0.27341E+00 rms(prec ) = 0.29451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 19.6069 2.1109 2.1109 1.8860 1.8860 1.6510 1.6510 1.5607 0.8803 0.8803 0.7516 0.7516 0.6828 0.6828 0.5757 0.5757 0.5787 0.2998 0.3939 0.3939 0.2957 0.2957 0.3868 0.1216 0.3515 0.3064 0.2743 0.2743 0.2599 0.2400 0.2371 0.1984 0.1907 0.1865 0.1715 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.17478817 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402945.86006734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74261210 PAW double counting = 61731.86116859 -60109.33888849 entropy T*S EENTRO = 0.00556932 eigenvalues EBANDS = -2197.08195357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49916259 eV energy without entropy = -414.50473191 energy(sigma->0) = -414.50101903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15886 total energy-change (2. order) :-0.9052646E+00 (-0.4521644E-02) number of electron 674.0000010 magnetization 1.1304697 augmentation part 200.0938739 magnetization 1.0000001 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.762921 electrons x Angstroem Tr[quadrupol] -14414.160609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017028 eV added-field ion interaction -63.318530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22347E+00 rms(broyden)= 0.22339E+00 rms(prec ) = 0.24574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2418 21.1737 2.2037 2.2037 1.7864 1.7864 1.7153 1.7153 1.5322 0.8915 0.8915 0.7513 0.7513 0.7201 0.7201 0.5819 0.5819 0.2998 0.5453 0.4741 0.3940 0.3940 0.2955 0.2955 0.1216 0.3416 0.2982 0.2797 0.2797 0.2710 0.2578 0.2380 0.2380 0.1984 0.1907 0.1863 0.1715 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.31672349 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402939.65161089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67654654 PAW double counting = 61719.15956714 -60096.93286060 entropy T*S EENTRO = 0.00117780 eigenvalues EBANDS = -2200.97157928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40442717 eV energy without entropy = -415.40560497 energy(sigma->0) = -415.40481977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13203 total energy-change (2. order) :-0.5673973E-01 (-0.9803417E-03) number of electron 674.0000010 magnetization 0.8511316 augmentation part 200.0993730 magnetization 0.9305160 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.780987 electrons x Angstroem Tr[quadrupol] -14414.564421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017844 eV added-field ion interaction -62.487800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20639E+00 rms(broyden)= 0.20639E+00 rms(prec ) = 0.23389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 21.8354 2.3449 2.3449 1.7498 1.7498 1.6826 1.6826 1.5224 0.9015 0.9015 0.7518 0.7518 0.7821 0.7821 0.2998 0.5763 0.5763 0.5350 0.5350 0.2955 0.2955 0.3942 0.3942 0.1216 0.3348 0.3348 0.3254 0.2948 0.2723 0.2668 0.2398 0.2480 0.1984 0.1907 0.1863 0.1715 0.1681 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.14663793 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402940.27531604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56602523 PAW double counting = 61720.96471923 -60098.84417562 entropy T*S EENTRO = 0.00209231 eigenvalues EBANDS = -2201.01875855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46116690 eV energy without entropy = -415.46325920 energy(sigma->0) = -415.46186433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.4584362E-01 (-0.4319772E-03) number of electron 674.0000010 magnetization 1.1115294 augmentation part 200.0944973 magnetization 1.2402725 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.784348 electrons x Angstroem Tr[quadrupol] -14414.580557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017998 eV added-field ion interaction -60.416539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17269E+00 rms(broyden)= 0.17269E+00 rms(prec ) = 0.19291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2386 22.0770 2.4073 2.4073 1.7446 1.7446 1.7112 1.7112 1.5379 0.8957 0.8957 0.8536 0.8536 0.7530 0.7530 0.2998 0.5701 0.5701 0.5660 0.5260 0.5260 0.3937 0.3937 0.2955 0.2955 0.3889 0.1216 0.3456 0.3048 0.2738 0.2738 0.2571 0.2398 0.2338 0.1984 0.1907 0.1867 0.1716 0.1704 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.21774435 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402936.05546287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46295695 PAW double counting = 61733.70885340 -60111.71035975 entropy T*S EENTRO = 0.00188835 eigenvalues EBANDS = -2207.13023957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50701051 eV energy without entropy = -415.50889886 energy(sigma->0) = -415.50763996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.2258423E+00 (-0.4393894E-03) number of electron 674.0000010 magnetization 1.2997448 augmentation part 200.0945882 magnetization 1.3624486 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.767725 electrons x Angstroem Tr[quadrupol] -14414.232343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017243 eV added-field ion interaction -56.845523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14004E+00 rms(broyden)= 0.14004E+00 rms(prec ) = 0.15229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2431 22.3756 2.3948 2.3948 1.7444 1.7444 1.7495 1.7495 1.6281 1.1414 1.1414 0.7530 0.7530 0.8142 0.8142 0.6657 0.6657 0.2998 0.5718 0.5718 0.5631 0.2955 0.2955 0.3939 0.3939 0.1216 0.3752 0.3586 0.3035 0.2803 0.2803 0.2716 0.2565 0.2399 0.2431 0.1984 0.1907 0.1864 0.1715 0.1691 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.78951536 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402923.84146986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15349150 PAW double counting = 61744.47509711 -60122.58118122 entropy T*S EENTRO = 0.00157663 eigenvalues EBANDS = -2222.72749095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73285282 eV energy without entropy = -415.73442945 energy(sigma->0) = -415.73337836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12853 total energy-change (2. order) :-0.2067863E+00 (-0.8585836E-03) number of electron 674.0000010 magnetization 1.2410183 augmentation part 200.1113887 magnetization 1.2296251 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.719837 electrons x Angstroem Tr[quadrupol] -14413.521944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015159 eV added-field ion interaction -51.151928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10420E+00 rms(broyden)= 0.10420E+00 rms(prec ) = 0.11267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 22.4159 2.4876 2.4876 1.7498 1.7498 1.7763 1.6885 1.6885 1.2261 1.2261 0.7527 0.7527 0.7874 0.7874 0.7176 0.7176 0.2998 0.5657 0.5657 0.5133 0.5133 0.2955 0.2955 0.3940 0.3940 0.1216 0.3459 0.3459 0.3174 0.2929 0.2720 0.2675 0.2513 0.2397 0.2318 0.1984 0.1907 0.1865 0.1715 0.1693 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.48519428 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402899.50716576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80078796 PAW double counting = 61749.60443172 -60127.81888759 entropy T*S EENTRO = -0.00040393 eigenvalues EBANDS = -2252.50120444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93963913 eV energy without entropy = -415.93923520 energy(sigma->0) = -415.93950449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12087 total energy-change (2. order) :-0.8894070E-01 (-0.5115542E-03) number of electron 674.0000010 magnetization 1.1345966 augmentation part 200.1345328 magnetization 1.1070085 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.673062 electrons x Angstroem Tr[quadrupol] -14412.974877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013253 eV added-field ion interaction -45.819948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85853E-01 rms(broyden)= 0.85852E-01 rms(prec ) = 0.93438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 22.4014 2.7682 2.7682 1.7605 1.7605 1.9412 1.7722 1.7722 1.2034 1.2034 0.8520 0.8520 0.7521 0.7521 0.7539 0.7539 0.2998 0.6025 0.6025 0.5575 0.5575 0.2955 0.2955 0.3939 0.3939 0.3866 0.3866 0.1216 0.3339 0.3061 0.2746 0.2746 0.2639 0.2484 0.2395 0.2364 0.1984 0.1907 0.1865 0.1715 0.1692 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.81908071 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402879.53047351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61106311 PAW double counting = 61750.44141387 -60128.72979591 entropy T*S EENTRO = -0.00047813 eigenvalues EBANDS = -2277.63699860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02857983 eV energy without entropy = -416.02810170 energy(sigma->0) = -416.02842045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13070 total energy-change (2. order) :-0.5829883E-01 (-0.9692717E-03) number of electron 674.0000010 magnetization 0.8855063 augmentation part 200.1637197 magnetization 0.8321168 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.596142 electrons x Angstroem Tr[quadrupol] -14412.041193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010397 eV added-field ion interaction -37.026144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67800E-01 rms(broyden)= 0.67797E-01 rms(prec ) = 0.71707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 22.4840 2.9515 2.9515 2.1953 1.9146 1.9146 1.7605 1.7605 1.1992 1.1992 0.7522 0.7522 0.8668 0.8668 0.7687 0.7687 0.2998 0.6304 0.6304 0.5776 0.5365 0.5365 0.2955 0.2955 0.3939 0.3939 0.1216 0.3568 0.3568 0.3054 0.3054 0.2747 0.2747 0.2613 0.2471 0.2396 0.2330 0.1984 0.1907 0.1865 0.1715 0.1692 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.61574026 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402848.75104914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43631532 PAW double counting = 61754.66364569 -60133.05048120 entropy T*S EENTRO = -0.00052535 eigenvalues EBANDS = -2316.99813286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08687865 eV energy without entropy = -416.08635330 energy(sigma->0) = -416.08670354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13390 total energy-change (2. order) :-0.9155443E-01 (-0.1154026E-02) number of electron 674.0000010 magnetization 0.8609242 augmentation part 200.1897313 magnetization 0.8077694 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.502491 electrons x Angstroem Tr[quadrupol] -14410.788585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007387 eV added-field ion interaction -28.211030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64780E-01 rms(broyden)= 0.64776E-01 rms(prec ) = 0.68788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 22.5108 4.0724 2.2456 2.2456 1.9656 1.9656 1.7554 1.7554 1.3987 1.3987 0.7523 0.7523 0.8812 0.8812 0.7933 0.7933 0.6653 0.6653 0.6282 0.6282 0.2998 0.5808 0.2955 0.2955 0.3939 0.3939 0.1216 0.3890 0.3574 0.3574 0.3109 0.2879 0.2755 0.2693 0.2553 0.2396 0.2421 0.2331 0.1984 0.1907 0.1865 0.1715 0.1692 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.43386470 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402812.13387302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22302373 PAW double counting = 61758.29227519 -60136.75322777 entropy T*S EENTRO = -0.00065782 eigenvalues EBANDS = -2362.23744671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17843309 eV energy without entropy = -416.17777526 energy(sigma->0) = -416.17821381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13602 total energy-change (2. order) :-0.1045235E+00 (-0.1419237E-02) number of electron 674.0000010 magnetization 0.1260360 augmentation part 200.2110534 magnetization 0.0398481 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.405796 electrons x Angstroem Tr[quadrupol] -14409.339002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004817 eV added-field ion interaction -17.939426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75562E-01 rms(broyden)= 0.75560E-01 rms(prec ) = 0.78039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 23.1032 3.8358 2.1760 2.1760 1.7135 1.7135 1.5619 1.5619 1.2591 0.3080 0.8442 0.8442 0.8347 0.8347 0.6471 0.6471 0.2779 0.2779 0.5582 0.5258 0.5258 0.4396 0.4396 0.1451 0.3395 0.3252 0.2897 0.2897 0.2988 0.1612 0.1657 0.1714 0.1855 0.1902 0.1985 0.2668 0.2341 0.2401 0.2529 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.70803848 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402772.60874900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99928851 PAW double counting = 61769.63025811 -60148.20669269 entropy T*S EENTRO = -0.00062110 eigenvalues EBANDS = -2411.80208753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28295660 eV energy without entropy = -416.28233549 energy(sigma->0) = -416.28274956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12097 total energy-change (2. order) :-0.9035578E-01 (-0.6040991E-03) number of electron 674.0000010 magnetization -0.0774016 augmentation part 200.2092086 magnetization -0.0245925 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.425345 electrons x Angstroem Tr[quadrupol] -14409.392393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005293 eV added-field ion interaction -17.534557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72551E-01 rms(broyden)= 0.72551E-01 rms(prec ) = 0.73889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2799 23.3152 4.0923 1.7153 1.7153 2.2981 2.0233 1.5661 1.5661 1.6051 0.3070 0.8617 0.8617 0.8583 0.8583 0.6824 0.6824 0.2769 0.2769 0.5657 0.5657 0.4741 0.4741 0.4738 0.4007 0.1421 0.3217 0.3217 0.1605 0.1654 0.1713 0.1856 0.1902 0.1985 0.2855 0.2855 0.2938 0.2665 0.2352 0.2391 0.2463 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.11243191 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402772.43151731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92086602 PAW double counting = 61757.48886022 -60135.96439982 entropy T*S EENTRO = -0.00033362 eigenvalues EBANDS = -2412.49682841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37331238 eV energy without entropy = -416.37297876 energy(sigma->0) = -416.37320118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.2254352E-01 (-0.3898098E-03) number of electron 674.0000010 magnetization -0.1507341 augmentation part 200.2094121 magnetization -0.0818886 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.398886 electrons x Angstroem Tr[quadrupol] -14408.792825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004655 eV added-field ion interaction -16.443800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83954E-01 rms(broyden)= 0.83954E-01 rms(prec ) = 0.85187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 23.3828 4.5165 2.7512 1.7148 1.7148 1.7902 1.7902 1.5777 1.5777 0.3065 0.8606 0.8606 0.9013 0.9013 0.7246 0.7246 0.2747 0.2747 0.6026 0.6026 0.4617 0.4617 0.5042 0.4651 0.3766 0.1412 0.3308 0.1604 0.1653 0.1713 0.1856 0.1902 0.1985 0.3129 0.2979 0.2803 0.2803 0.2658 0.2337 0.2390 0.2461 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.20382722 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402761.90314115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88977770 PAW double counting = 61760.60915248 -60139.07791373 entropy T*S EENTRO = -0.00015711 eigenvalues EBANDS = -2424.11500994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39585590 eV energy without entropy = -416.39569879 energy(sigma->0) = -416.39580353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12088 total energy-change (2. order) :-0.3783665E-01 (-0.5562142E-03) number of electron 674.0000010 magnetization -0.2500019 augmentation part 200.2049410 magnetization -0.1946623 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.378870 electrons x Angstroem Tr[quadrupol] -14408.392191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004199 eV added-field ion interaction -12.227477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10259E+00 rms(broyden)= 0.10259E+00 rms(prec ) = 0.10450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3043 23.4921 5.5165 2.9448 1.7103 1.7103 1.7496 1.7496 1.5971 1.5971 1.0256 1.0256 0.8526 0.8526 0.3046 0.6972 0.6972 0.6833 0.6833 0.2765 0.2765 0.5414 0.4858 0.4858 0.4747 0.4072 0.1427 0.3311 0.3311 0.1601 0.1652 0.1714 0.1856 0.1902 0.1985 0.2883 0.2883 0.2953 0.2723 0.2363 0.2363 0.2582 0.2460 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.42060523 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402752.55486351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84470427 PAW double counting = 61767.00684082 -60145.48640319 entropy T*S EENTRO = -0.00032824 eigenvalues EBANDS = -2437.66185655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43369255 eV energy without entropy = -416.43336431 energy(sigma->0) = -416.43358313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13020 total energy-change (2. order) :-0.4375026E-01 (-0.9762561E-03) number of electron 674.0000010 magnetization -0.4104337 augmentation part 200.1980168 magnetization -0.3725306 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.363704 electrons x Angstroem Tr[quadrupol] -14407.847539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003870 eV added-field ion interaction -10.652841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12976E+00 rms(broyden)= 0.12976E+00 rms(prec ) = 0.13174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 23.5733 6.6884 2.9851 1.6934 1.6934 1.8019 1.8019 1.8205 1.4419 1.4419 0.3107 0.8694 0.8694 0.7586 0.7586 0.7681 0.6625 0.6625 0.2812 0.2812 0.5729 0.5729 0.4907 0.4907 0.4391 0.3916 0.1411 0.3317 0.1610 0.1661 0.1714 0.1856 0.1902 0.1985 0.3150 0.2871 0.2871 0.2947 0.2702 0.2552 0.2365 0.2365 0.2474 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.99557091 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402743.50906775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78214424 PAW double counting = 61774.76098683 -60153.27247715 entropy T*S EENTRO = -0.00062752 eigenvalues EBANDS = -2448.23158100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47744281 eV energy without entropy = -416.47681529 energy(sigma->0) = -416.47723364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11954 total energy-change (2. order) :-0.1842472E-01 (-0.4220906E-03) number of electron 674.0000010 magnetization -0.5467113 augmentation part 200.1974844 magnetization -0.4972881 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.363510 electrons x Angstroem Tr[quadrupol] -14407.714719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003866 eV added-field ion interaction -9.562596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15172E+00 rms(broyden)= 0.15172E+00 rms(prec ) = 0.15259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 19.8102 4.7084 2.4478 1.9505 1.7391 1.7391 1.3275 1.3275 1.1754 1.1754 0.2935 0.7554 0.7554 0.7133 0.7133 0.6236 0.6236 0.2652 0.2652 0.5476 0.5011 0.4300 0.0882 0.3752 0.3521 0.3542 0.3080 0.3029 0.2870 0.1630 0.1700 0.1757 0.1853 0.1983 0.2127 0.2681 0.2394 0.2394 0.2438 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.08582000 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402740.27833336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74043323 PAW double counting = 61775.22904642 -60153.75725880 entropy T*S EENTRO = -0.00069789 eigenvalues EBANDS = -2452.51248574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49586753 eV energy without entropy = -416.49516963 energy(sigma->0) = -416.49563490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10809 total energy-change (2. order) : 0.9253466E-02 (-0.1562808E-03) number of electron 674.0000010 magnetization -0.5247986 augmentation part 200.1976286 magnetization -0.4513744 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.380070 electrons x Angstroem Tr[quadrupol] -14407.885704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004226 eV added-field ion interaction -9.998222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16707E+00 rms(broyden)= 0.16707E+00 rms(prec ) = 0.16850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 19.7042 4.7797 2.3256 2.0137 1.3663 1.3663 1.6993 1.6993 1.2173 1.2173 0.3167 0.7514 0.7514 0.8368 0.7072 0.6227 0.6227 0.2745 0.2745 0.5222 0.5222 0.4956 0.0786 0.3928 0.3517 0.3575 0.3245 0.2988 0.2939 0.2939 0.1629 0.1702 0.1763 0.1854 0.1983 0.2137 0.2689 0.2460 0.2426 0.2426 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.64983390 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402743.50655153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74303784 PAW double counting = 61773.50847768 -60152.03963822 entropy T*S EENTRO = -0.00061034 eigenvalues EBANDS = -2448.83877202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48661406 eV energy without entropy = -416.48600372 energy(sigma->0) = -416.48641061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) : 0.1407489E-01 (-0.1427232E-03) number of electron 674.0000010 magnetization -0.5432690 augmentation part 200.1957131 magnetization -0.4789338 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.383725 electrons x Angstroem Tr[quadrupol] -14407.857804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004308 eV added-field ion interaction -10.094380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18024E+00 rms(broyden)= 0.18024E+00 rms(prec ) = 0.18162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 19.7037 4.7921 2.2644 2.0352 1.3986 1.3986 1.7028 1.7028 1.2484 1.2484 0.5184 0.7548 0.7548 0.8378 0.7086 0.6338 0.6338 0.2112 0.2112 0.5001 0.5001 0.5195 0.0698 0.3873 0.3873 0.3531 0.3191 0.3191 0.3193 0.1631 0.1703 0.1759 0.1863 0.1982 0.2155 0.2943 0.2836 0.2650 0.2445 0.2445 0.2407 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55359382 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402743.44160678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74744338 PAW double counting = 61773.34429368 -60151.87180459 entropy T*S EENTRO = -0.00065348 eigenvalues EBANDS = -2448.80141382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47253917 eV energy without entropy = -416.47188569 energy(sigma->0) = -416.47232134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11089 total energy-change (2. order) : 0.1724160E-01 (-0.1371433E-03) number of electron 674.0000010 magnetization -0.5669315 augmentation part 200.1933552 magnetization -0.5045727 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.388456 electrons x Angstroem Tr[quadrupol] -14407.862132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004414 eV added-field ion interaction -10.218832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19431E+00 rms(broyden)= 0.19431E+00 rms(prec ) = 0.19570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 19.6611 4.7873 1.4495 2.3080 1.4079 1.4079 2.0015 1.7025 1.7025 1.3065 1.3065 0.7828 0.7828 0.8404 0.1223 0.7065 0.6276 0.6276 0.4947 0.4947 0.5100 0.0737 0.2531 0.2531 0.4352 0.3808 0.3736 0.3515 0.1627 0.1702 0.1799 0.1813 0.3130 0.3130 0.2834 0.2834 0.1988 0.2123 0.2647 0.2377 0.2377 0.2425 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.42903521 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402743.87255550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75417583 PAW double counting = 61773.01192750 -60151.53477632 entropy T*S EENTRO = -0.00064689 eigenvalues EBANDS = -2448.24006603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45529757 eV energy without entropy = -416.45465068 energy(sigma->0) = -416.45508194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9528 total energy-change (2. order) : 0.5511774E-02 (-0.1918418E-04) number of electron 674.0000010 magnetization -0.4765814 augmentation part 200.1925955 magnetization -0.4114925 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.390254 electrons x Angstroem Tr[quadrupol] -14407.878608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004455 eV added-field ion interaction -10.266138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19892E+00 rms(broyden)= 0.19892E+00 rms(prec ) = 0.20033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2059 19.5139 4.9139 2.8061 2.3045 2.0804 1.4682 1.4682 1.6439 1.6439 1.4171 1.4171 0.2749 0.7757 0.7757 0.8337 0.7015 0.6487 0.6487 0.5667 0.5667 0.5492 0.2529 0.2529 0.0753 0.4327 0.4327 0.3757 0.3536 0.3536 0.1630 0.1704 0.1767 0.1846 0.3120 0.3043 0.2872 0.1987 0.2127 0.2693 0.2632 0.2459 0.2404 0.2404 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.38168810 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402744.24940393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75659909 PAW double counting = 61772.86439920 -60151.38586947 entropy T*S EENTRO = -0.00062883 eigenvalues EBANDS = -2447.81417857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44978580 eV energy without entropy = -416.44915697 energy(sigma->0) = -416.44957619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10463 total energy-change (2. order) :-0.2774780E-01 (-0.1548229E-03) number of electron 674.0000010 magnetization -0.3037352 augmentation part 200.1951020 magnetization -0.2495993 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.383968 electrons x Angstroem Tr[quadrupol] -14407.801769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004313 eV added-field ion interaction -10.100777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18142E+00 rms(broyden)= 0.18142E+00 rms(prec ) = 0.18288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1366 14.7015 4.1146 4.2280 2.5685 1.7246 1.7246 1.3711 1.3711 1.3573 1.1321 0.3164 0.8917 0.7636 0.7636 0.6036 0.6036 0.6429 0.5710 0.2281 0.2281 0.4781 0.4781 0.4325 0.1109 0.3747 0.3429 0.3226 0.3151 0.1632 0.1754 0.1701 0.1868 0.2063 0.2968 0.2723 0.2614 0.2461 0.2428 0.2404 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.54719169 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402742.62663863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74115144 PAW double counting = 61773.53538906 -60152.06173262 entropy T*S EENTRO = -0.00064550 eigenvalues EBANDS = -2449.60985766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47753360 eV energy without entropy = -416.47688809 energy(sigma->0) = -416.47731843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14393 total energy-change (2. order) :-0.5774119E-01 (-0.8580587E-03) number of electron 674.0000010 magnetization -0.2974336 augmentation part 200.2010292 magnetization -0.2604806 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.367838 electrons x Angstroem Tr[quadrupol] -14407.576249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003958 eV added-field ion interaction -10.773928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13995E+00 rms(broyden)= 0.13995E+00 rms(prec ) = 0.14139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1694 15.3591 4.9964 4.3619 2.5774 1.7464 1.7464 1.4275 1.4275 1.3304 1.2285 0.2934 0.8752 0.7553 0.7553 0.7292 0.6093 0.6093 0.5954 0.5954 0.2338 0.2338 0.4635 0.4635 0.1198 0.3738 0.3520 0.3520 0.3203 0.3148 0.1633 0.1700 0.1755 0.1866 0.2066 0.2967 0.2682 0.2610 0.2417 0.2417 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.87439518 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402738.94761084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71242767 PAW double counting = 61775.48284638 -60154.02456998 entropy T*S EENTRO = -0.00063035 eigenvalues EBANDS = -2452.62974148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53527479 eV energy without entropy = -416.53464444 energy(sigma->0) = -416.53506468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13323 total energy-change (2. order) :-0.4634477E-01 (-0.3065255E-03) number of electron 674.0000010 magnetization -0.1823868 augmentation part 200.2026285 magnetization -0.1394916 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.358773 electrons x Angstroem Tr[quadrupol] -14407.445378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003766 eV added-field ion interaction -10.508418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11434E+00 rms(broyden)= 0.11434E+00 rms(prec ) = 0.11538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2116 15.4653 6.5327 4.6419 2.5980 2.0477 1.4787 1.4787 1.5793 1.5793 0.2784 1.0555 0.9522 0.9522 0.7459 0.7459 0.6135 0.6135 0.6350 0.6045 0.2419 0.2419 0.4663 0.4663 0.1183 0.3872 0.3872 0.3444 0.3444 0.1632 0.1700 0.1754 0.1868 0.2051 0.3183 0.3110 0.2737 0.2700 0.2536 0.2409 0.2409 0.2419 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.14009741 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402736.30790152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67965311 PAW double counting = 61775.94774460 -60154.49355360 entropy T*S EENTRO = -0.00061366 eigenvalues EBANDS = -2455.54465453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58161956 eV energy without entropy = -416.58100590 energy(sigma->0) = -416.58141501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14946 total energy-change (2. order) :-0.6205220E-01 (-0.9514792E-03) number of electron 674.0000010 magnetization -0.0798324 augmentation part 200.2043578 magnetization -0.0425920 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.342692 electrons x Angstroem Tr[quadrupol] -14407.170535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003436 eV added-field ion interaction -11.059883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67596E-01 rms(broyden)= 0.67595E-01 rms(prec ) = 0.68346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2435 15.4094 7.4246 5.7049 2.6086 2.1451 1.4575 1.4575 1.5665 1.5665 1.1045 1.1045 0.2669 0.9236 0.7366 0.7366 0.6035 0.6035 0.6534 0.5857 0.5857 0.2428 0.2428 0.4693 0.4693 0.1161 0.4015 0.3759 0.3476 0.3207 0.3152 0.1632 0.1750 0.1703 0.2969 0.1876 0.2054 0.2200 0.2711 0.2514 0.2373 0.2406 0.2425 0.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.58896276 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402732.02261126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64193813 PAW double counting = 61776.68167837 -60155.22808991 entropy T*S EENTRO = -0.00055741 eigenvalues EBANDS = -2459.30260107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64367177 eV energy without entropy = -416.64311436 energy(sigma->0) = -416.64348596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13800 total energy-change (2. order) :-0.3763103E-01 (-0.5056198E-03) number of electron 674.0000010 magnetization 0.0678273 augmentation part 200.2048737 magnetization 0.0929127 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.332123 electrons x Angstroem Tr[quadrupol] -14406.985046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003227 eV added-field ion interaction -10.718769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35221E-01 rms(broyden)= 0.35220E-01 rms(prec ) = 0.36641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 15.3731 7.8837 6.5669 2.6282 2.2000 1.4165 1.4165 1.6957 1.6957 1.1756 1.1756 0.2668 0.9085 0.9085 0.7399 0.7399 0.6031 0.6031 0.6649 0.5912 0.2514 0.2514 0.4771 0.4771 0.1141 0.4072 0.3825 0.3442 0.3366 0.3164 0.3164 0.1633 0.1737 0.1703 0.1882 0.2053 0.2053 0.2792 0.2684 0.2525 0.2496 0.2409 0.2409 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.93028544 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402728.76518108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61516766 PAW double counting = 61776.68823948 -60155.23073394 entropy T*S EENTRO = -0.00055147 eigenvalues EBANDS = -2462.91613751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68130279 eV energy without entropy = -416.68075133 energy(sigma->0) = -416.68111897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13317 total energy-change (2. order) :-0.3479366E-01 (-0.3138992E-03) number of electron 674.0000010 magnetization 0.0201518 augmentation part 200.2059146 magnetization 0.0225203 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.325968 electrons x Angstroem Tr[quadrupol] -14406.826334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003108 eV added-field ion interaction -10.520129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18382E-01 rms(broyden)= 0.18381E-01 rms(prec ) = 0.21472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 11.8225 6.3770 5.1492 2.1653 2.1653 1.7858 1.0985 1.0985 1.2261 1.2261 1.0754 1.0754 0.2136 0.6991 0.6991 0.8091 0.7079 0.5564 0.5564 0.5073 0.0650 0.4125 0.3734 0.3667 0.3409 0.3294 0.1562 0.1618 0.1879 0.1879 0.1800 0.2120 0.3013 0.2855 0.2264 0.2732 0.2653 0.2515 0.2380 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.12904432 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402726.23203897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58790091 PAW double counting = 61775.36959178 -60153.90164854 entropy T*S EENTRO = -0.00055344 eigenvalues EBANDS = -2465.66600114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71609646 eV energy without entropy = -416.71554302 energy(sigma->0) = -416.71591198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11129 total energy-change (2. order) :-0.2691200E-01 (-0.2212589E-04) number of electron 674.0000010 magnetization 0.0124022 augmentation part 200.2044442 magnetization 0.0188844 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.331395 electrons x Angstroem Tr[quadrupol] -14406.199256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003213 eV added-field ion interaction -23.549102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15677E-01 rms(broyden)= 0.15677E-01 rms(prec ) = 0.18499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 12.7104 6.3806 5.5802 2.2602 2.2602 1.7834 1.4284 1.4284 1.0402 1.0402 1.0459 1.0459 1.0511 0.2141 0.6904 0.6904 0.6735 0.6735 0.6506 0.5067 0.5067 0.0645 0.4131 0.1365 0.3685 0.3538 0.1627 0.3286 0.3116 0.3116 0.1770 0.1848 0.1958 0.2920 0.2130 0.2269 0.2685 0.2636 0.2507 0.2420 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.09996623 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402727.45957604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55909372 PAW double counting = 61773.52711035 -60152.05340235 entropy T*S EENTRO = -0.00061305 eigenvalues EBANDS = -2451.41319595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74300846 eV energy without entropy = -416.74239541 energy(sigma->0) = -416.74280411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) :-0.2210221E-01 (-0.1826650E-04) number of electron 674.0000010 magnetization 0.0034345 augmentation part 200.2038088 magnetization 0.0087132 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.341007 electrons x Angstroem Tr[quadrupol] -14405.849466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003402 eV added-field ion interaction -31.354167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15472E-01 rms(broyden)= 0.15472E-01 rms(prec ) = 0.18609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 12.9603 6.3880 5.8188 2.3270 2.3270 1.8051 1.4596 1.4596 1.0481 1.0481 1.2242 1.0457 1.0457 0.2154 0.6853 0.6853 0.7181 0.7148 0.7148 0.4930 0.4930 0.0653 0.4236 0.4117 0.1371 0.3679 0.1626 0.1760 0.1851 0.1954 0.3453 0.3296 0.3049 0.3049 0.2143 0.2911 0.2263 0.2678 0.2625 0.2499 0.2380 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.29471210 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402728.51748642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53569449 PAW double counting = 61772.42270973 -60150.94855227 entropy T*S EENTRO = -0.00063240 eigenvalues EBANDS = -2442.54916451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76511067 eV energy without entropy = -416.76447827 energy(sigma->0) = -416.76489987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9356 total energy-change (2. order) :-0.7232265E-02 (-0.1371973E-04) number of electron 674.0000010 magnetization 0.0075936 augmentation part 200.2036372 magnetization 0.0154237 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.346552 electrons x Angstroem Tr[quadrupol] -14405.712731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003513 eV added-field ion interaction -34.965932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15927E-01 rms(broyden)= 0.15927E-01 rms(prec ) = 0.18622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2002 12.9762 6.5284 6.2760 2.4211 2.4211 1.8159 1.4527 1.4527 1.0654 1.0654 1.3126 1.1194 0.9965 0.9965 0.2095 0.6967 0.6967 0.6979 0.6979 0.5014 0.5014 0.0646 0.4428 0.4132 0.1430 0.3690 0.3482 0.1626 0.3290 0.1760 0.1848 0.1982 0.2045 0.3089 0.2928 0.2928 0.2863 0.2276 0.2689 0.2623 0.2498 0.2401 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.68283632 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402729.45278940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52891147 PAW double counting = 61772.02967892 -60150.55710104 entropy T*S EENTRO = -0.00064101 eigenvalues EBANDS = -2438.00084681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77234294 eV energy without entropy = -416.77170192 energy(sigma->0) = -416.77212926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8738 total energy-change (2. order) :-0.2899221E-02 (-0.1077347E-04) number of electron 674.0000010 magnetization -0.0137914 augmentation part 200.2036147 magnetization -0.0047772 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.351867 electrons x Angstroem Tr[quadrupol] -14405.701066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003622 eV added-field ion interaction -36.551969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17105E-01 rms(broyden)= 0.17104E-01 rms(prec ) = 0.19026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 13.0788 6.6260 6.8468 2.6078 2.4407 1.8521 1.4381 1.4381 1.4364 1.1157 1.1157 1.1679 0.9545 0.9545 0.2096 0.7087 0.7087 0.6772 0.6772 0.6043 0.5267 0.5267 0.0583 0.4360 0.3967 0.3648 0.3113 0.3113 0.3185 0.3251 0.1577 0.1604 0.1768 0.2011 0.2011 0.1845 0.1958 0.2914 0.2689 0.2623 0.2506 0.2455 0.2335 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.09669065 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402730.80288503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52835676 PAW double counting = 61771.54838608 -60150.07626568 entropy T*S EENTRO = -0.00060615 eigenvalues EBANDS = -2435.06652741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77524216 eV energy without entropy = -416.77463601 energy(sigma->0) = -416.77504011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8559 total energy-change (2. order) :-0.1934200E-02 (-0.6069730E-05) number of electron 674.0000010 magnetization 0.0240204 augmentation part 200.2026302 magnetization 0.0371281 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.359236 electrons x Angstroem Tr[quadrupol] -14405.747512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003775 eV added-field ion interaction -37.317527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16561E-01 rms(broyden)= 0.16561E-01 rms(prec ) = 0.18241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1185 8.7547 7.9238 4.7060 2.4725 2.1085 1.7412 1.5285 1.3492 1.3492 1.0294 1.0294 0.2393 0.9105 0.7334 0.7334 0.6790 0.6790 0.5612 0.5612 0.5176 0.0498 0.4019 0.4019 0.3999 0.3597 0.3361 0.1558 0.1620 0.1796 0.1815 0.1876 0.1942 0.3177 0.2989 0.2769 0.2272 0.2628 0.2584 0.2439 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.33097916 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402732.49686993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52632945 PAW double counting = 61771.27144634 -60149.80016204 entropy T*S EENTRO = -0.00059395 eigenvalues EBANDS = -2432.60591401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77717636 eV energy without entropy = -416.77658241 energy(sigma->0) = -416.77697837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8134 total energy-change (2. order) : 0.6292058E-04 (-0.6719057E-05) number of electron 674.0000010 magnetization -0.0205817 augmentation part 200.2009270 magnetization -0.0146630 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.364892 electrons x Angstroem Tr[quadrupol] -14406.070062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003895 eV added-field ion interaction -32.461556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17238E-01 rms(broyden)= 0.17238E-01 rms(prec ) = 0.18715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1431 8.6182 8.6182 5.2686 2.6130 2.0820 1.9081 1.4512 1.4512 1.4863 1.0781 1.0781 0.2273 0.9231 0.7483 0.7483 0.6875 0.6543 0.6543 0.5356 0.5356 0.0417 0.4406 0.4406 0.1438 0.3813 0.3531 0.3531 0.1625 0.1800 0.1809 0.1914 0.1871 0.3266 0.3067 0.3067 0.2291 0.2753 0.2634 0.2540 0.2420 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.18683043 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402734.32280103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52767235 PAW double counting = 61771.30078691 -60149.82854657 entropy T*S EENTRO = -0.00061111 eigenvalues EBANDS = -2435.63805303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77711344 eV energy without entropy = -416.77650232 energy(sigma->0) = -416.77690973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8976 total energy-change (2. order) :-0.6903656E-03 (-0.2464205E-04) number of electron 674.0000010 magnetization -0.0187211 augmentation part 200.2000591 magnetization -0.0069504 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.374150 electrons x Angstroem Tr[quadrupol] -14406.308929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004095 eV added-field ion interaction -29.936266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11698E-01 rms(broyden)= 0.11698E-01 rms(prec ) = 0.13332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1386 8.6271 8.6271 5.2257 2.7153 2.0164 2.0164 1.5519 1.5519 1.5055 1.0631 1.0631 1.0021 0.2272 0.7469 0.7469 0.6930 0.6930 0.6430 0.5986 0.5986 0.0487 0.5261 0.4312 0.1282 0.3807 0.3807 0.3508 0.3508 0.1628 0.1802 0.1802 0.1843 0.1927 0.3120 0.3120 0.2904 0.2733 0.2282 0.2615 0.2540 0.2429 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.71192052 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402736.44105534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52593269 PAW double counting = 61771.04288296 -60149.57322710 entropy T*S EENTRO = -0.00061328 eigenvalues EBANDS = -2436.04125287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77780380 eV energy without entropy = -416.77719052 energy(sigma->0) = -416.77759937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6995 total energy-change (2. order) : 0.8902771E-04 (-0.2461135E-05) number of electron 674.0000010 magnetization -0.0135344 augmentation part 200.1992539 magnetization -0.0025672 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.379305 electrons x Angstroem Tr[quadrupol] -14406.354823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004209 eV added-field ion interaction -30.348659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10769E-01 rms(broyden)= 0.10769E-01 rms(prec ) = 0.12298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1404 8.6601 8.6601 5.2856 2.9347 2.1702 1.9762 1.5728 1.5189 1.5189 1.0200 1.0200 1.0546 0.2283 0.8340 0.8340 0.7378 0.7378 0.6565 0.6565 0.5594 0.5594 0.0527 0.5013 0.3842 0.3842 0.3963 0.1277 0.3700 0.1629 0.1789 0.1789 0.1891 0.1843 0.3321 0.3158 0.3015 0.2842 0.2738 0.2621 0.2302 0.2508 0.2419 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.29941383 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402737.80560924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52579930 PAW double counting = 61770.94653580 -60149.47746609 entropy T*S EENTRO = -0.00062260 eigenvalues EBANDS = -2434.26337441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77771477 eV energy without entropy = -416.77709217 energy(sigma->0) = -416.77750724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7528 total energy-change (2. order) :-0.5359337E-04 (-0.4283942E-05) number of electron 674.0000010 magnetization -0.0051736 augmentation part 200.1981579 magnetization 0.0045491 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.386052 electrons x Angstroem Tr[quadrupol] -14406.354723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004360 eV added-field ion interaction -32.040361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10620E-01 rms(broyden)= 0.10619E-01 rms(prec ) = 0.11894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 8.7061 8.7061 5.3960 3.1960 2.3347 2.0400 1.6419 1.6419 1.0979 1.0979 1.1843 1.1843 1.0534 0.2353 0.7433 0.7433 0.8494 0.6562 0.6562 0.6022 0.5330 0.5330 0.0488 0.3834 0.3834 0.3953 0.3735 0.3332 0.1634 0.1693 0.1790 0.1857 0.1904 0.3164 0.2281 0.2281 0.2962 0.2840 0.2840 0.2237 0.2614 0.2455 0.2455 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.60756078 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402739.55615973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52510419 PAW double counting = 61770.74513482 -60149.27602549 entropy T*S EENTRO = -0.00063504 eigenvalues EBANDS = -2430.82035652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77776837 eV energy without entropy = -416.77713333 energy(sigma->0) = -416.77755669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7770 total energy-change (2. order) :-0.2069025E-04 (-0.5126180E-05) number of electron 674.0000010 magnetization 0.0082374 augmentation part 200.1970586 magnetization 0.0160577 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.392516 electrons x Angstroem Tr[quadrupol] -14406.648993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004507 eV added-field ion interaction -27.892393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10889E-01 rms(broyden)= 0.10889E-01 rms(prec ) = 0.11909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9411 8.6832 3.6351 2.6867 2.1471 1.6977 1.6307 1.5111 1.0230 1.0230 1.0586 1.0586 0.8349 0.8349 0.4784 0.4784 0.7160 0.7160 0.6658 0.6658 0.6769 0.0442 0.4955 0.4024 0.3847 0.3847 0.3438 0.1626 0.1675 0.1827 0.1827 0.3094 0.3094 0.3021 0.2316 0.2316 0.2396 0.2489 0.2687 0.2687 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.75538124 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402741.36610656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52428573 PAW double counting = 61770.52104580 -60149.05190355 entropy T*S EENTRO = -0.00064424 eigenvalues EBANDS = -2433.15745610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77778906 eV energy without entropy = -416.77714481 energy(sigma->0) = -416.77757431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7587 total energy-change (2. order) : 0.2295731E-03 (-0.4118773E-05) number of electron 674.0000010 magnetization 0.0051763 augmentation part 200.1959904 magnetization 0.0092968 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.397609 electrons x Angstroem Tr[quadrupol] -14406.819412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004625 eV added-field ion interaction -25.881680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92130E-02 rms(broyden)= 0.92129E-02 rms(prec ) = 0.10171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9478 8.9013 3.6291 2.7845 2.1281 1.6642 1.6173 1.5105 1.0326 1.0326 0.9841 0.9841 1.0410 1.0410 0.9345 0.7707 0.7226 0.6587 0.6311 0.5105 0.5105 0.0415 0.4907 0.4757 0.3969 0.3969 0.1490 0.1626 0.1773 0.1814 0.3430 0.3304 0.3147 0.3020 0.2249 0.2789 0.2660 0.2660 0.2424 0.2424 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.76597643 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402742.88553241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52432639 PAW double counting = 61770.34798030 -60148.87780742 entropy T*S EENTRO = -0.00065599 eigenvalues EBANDS = -2433.64945541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77755948 eV energy without entropy = -416.77690349 energy(sigma->0) = -416.77734082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6644 total energy-change (2. order) :-0.6528856E-04 (-0.1898726E-05) number of electron 674.0000010 magnetization 0.0107772 augmentation part 200.1953629 magnetization 0.0146217 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.400990 electrons x Angstroem Tr[quadrupol] -14406.909044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004704 eV added-field ion interaction -24.905353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81983E-02 rms(broyden)= 0.81982E-02 rms(prec ) = 0.90563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9705 9.0547 3.5936 2.0471 2.0471 2.1128 1.9943 1.7015 1.7015 1.4322 1.0584 1.0584 1.0598 0.9909 0.9909 0.7893 0.7053 0.7053 0.0412 0.6110 0.5382 0.5382 0.4882 0.4282 0.4033 0.4033 0.1435 0.3645 0.1627 0.1774 0.1799 0.3307 0.2101 0.3207 0.3139 0.3000 0.2784 0.2655 0.2369 0.2369 0.2541 0.2486 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.74222419 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402743.76312682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52350459 PAW double counting = 61770.26542847 -60148.79532364 entropy T*S EENTRO = -0.00066314 eigenvalues EBANDS = -2433.74727706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77762477 eV energy without entropy = -416.77696163 energy(sigma->0) = -416.77740373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8831 total energy-change (2. order) : 0.1032518E-03 (-0.1151454E-04) number of electron 674.0000010 magnetization 0.0071141 augmentation part 200.1934439 magnetization 0.0076887 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.411313 electrons x Angstroem Tr[quadrupol] -14407.005981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004949 eV added-field ion interaction -25.546479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55689E-02 rms(broyden)= 0.55684E-02 rms(prec ) = 0.61402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9945 9.2494 3.6099 2.8644 2.8644 2.1350 1.7344 1.6431 1.6431 1.3802 1.0436 1.0436 1.0725 0.9959 0.9959 0.7974 0.7480 0.6905 0.6905 0.6061 0.6061 0.0405 0.5192 0.3454 0.3454 0.4112 0.1489 0.3912 0.1626 0.3524 0.3524 0.1769 0.1800 0.3245 0.3163 0.3003 0.2187 0.2756 0.2675 0.2386 0.2386 0.2511 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.10085334 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402746.50920948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52166855 PAW double counting = 61769.80817051 -60148.33624706 entropy T*S EENTRO = -0.00069065 eigenvalues EBANDS = -2430.35967535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77752152 eV energy without entropy = -416.77683087 energy(sigma->0) = -416.77729130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7646 total energy-change (2. order) : 0.1034082E-04 (-0.5427847E-05) number of electron 674.0000010 magnetization 0.0054330 augmentation part 200.1922598 magnetization 0.0056061 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.417965 electrons x Angstroem Tr[quadrupol] -14407.073845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005111 eV added-field ion interaction -25.959668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37089E-02 rms(broyden)= 0.37084E-02 rms(prec ) = 0.41895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0252 9.4319 3.5729 3.5729 3.5945 2.1703 1.7782 1.6486 1.4821 1.4821 1.0631 1.0631 1.1160 0.9976 0.9976 0.9152 0.7983 0.7219 0.7219 0.6062 0.6062 0.0384 0.5296 0.4688 0.3910 0.3910 0.1360 0.3911 0.3745 0.1626 0.1758 0.1794 0.1944 0.3416 0.3272 0.3148 0.3148 0.2945 0.2739 0.2297 0.2674 0.2376 0.2447 0.2447 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.68750297 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402748.35339731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52066680 PAW double counting = 61769.59782217 -60148.12543708 entropy T*S EENTRO = -0.00069678 eigenvalues EBANDS = -2428.10158056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77751118 eV energy without entropy = -416.77681440 energy(sigma->0) = -416.77727892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7185 total energy-change (2. order) :-0.4622915E-04 (-0.3726021E-05) number of electron 674.0000010 magnetization -0.0004979 augmentation part 200.1912461 magnetization -0.0007556 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.422752 electrons x Angstroem Tr[quadrupol] -14407.122441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005228 eV added-field ion interaction -26.256999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24147E-02 rms(broyden)= 0.24141E-02 rms(prec ) = 0.28274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 6.7709 3.1733 3.1733 2.1440 2.1440 1.8416 1.5905 1.4557 1.1781 1.0097 0.9586 0.9586 0.8857 0.8857 0.6539 0.6539 0.5980 0.5980 0.0687 0.4859 0.4859 0.4015 0.3906 0.3906 0.1633 0.1765 0.1804 0.1931 0.2140 0.3444 0.3366 0.3201 0.3201 0.2301 0.2496 0.2496 0.2499 0.2918 0.2816 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.39005455 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402749.69863672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51932466 PAW double counting = 61769.44905723 -60147.97576641 entropy T*S EENTRO = -0.00070815 eigenvalues EBANDS = -2426.45849121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77755741 eV energy without entropy = -416.77684926 energy(sigma->0) = -416.77732136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8590 total energy-change (2. order) : 0.1988407E-03 (-0.9272882E-05) number of electron 674.0000010 magnetization -0.0005459 augmentation part 200.1894753 magnetization -0.0009780 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.432005 electrons x Angstroem Tr[quadrupol] -14407.142769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005460 eV added-field ion interaction -28.120584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62815E-03 rms(broyden)= 0.62330E-03 rms(prec ) = 0.78434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 7.1869 3.2038 3.2038 2.1372 2.1372 1.8235 1.5893 1.4651 1.1746 1.0129 0.9677 0.9677 0.8809 0.8809 0.6767 0.6174 0.6174 0.5998 0.0793 0.4977 0.4977 0.4907 0.3999 0.3842 0.3842 0.1617 0.1762 0.1804 0.1903 0.3437 0.3437 0.3220 0.2091 0.3072 0.2957 0.2324 0.2744 0.2676 0.2533 0.2533 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.52623725 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402752.10207150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51765708 PAW double counting = 61769.19084637 -60147.71661973 entropy T*S EENTRO = -0.00072744 eigenvalues EBANDS = -2422.19028922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77735857 eV energy without entropy = -416.77663112 energy(sigma->0) = -416.77711609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5913 total energy-change (2. order) :-0.6887608E-04 (-0.3170129E-06) number of electron 674.0000010 magnetization -0.0011344 augmentation part 200.1894299 magnetization -0.0014894 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.431904 electrons x Angstroem Tr[quadrupol] -14407.077416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005457 eV added-field ion interaction -29.402637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41773E-03 rms(broyden)= 0.41620E-03 rms(prec ) = 0.52410E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 7.4235 3.1931 3.1931 2.1898 2.1898 1.7470 1.7470 1.3151 1.3151 1.1855 1.0102 1.0102 0.8989 0.8477 0.8477 0.6910 0.6910 0.5696 0.5696 0.0643 0.4804 0.4804 0.3966 0.3966 0.3954 0.1625 0.1754 0.1805 0.1869 0.3448 0.3448 0.3322 0.3263 0.2093 0.2323 0.2527 0.2527 0.2490 0.2720 0.2636 0.2965 0.2953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.24418746 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402752.08172161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51737288 PAW double counting = 61769.21909573 -60147.74457393 entropy T*S EENTRO = -0.00072687 eigenvalues EBANDS = -2420.92866972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77742744 eV energy without entropy = -416.77670057 energy(sigma->0) = -416.77718515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5747 total energy-change (2. order) :-0.2403517E-04 (-0.3473336E-06) number of electron 674.0000010 magnetization -0.0014349 augmentation part 200.1892589 magnetization -0.0015359 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.431068 electrons x Angstroem Tr[quadrupol] -14407.867836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005436 eV added-field ion interaction -13.912088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13310E-02 rms(broyden)= 0.13306E-02 rms(prec ) = 0.19564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 7.4460 3.6271 2.7200 2.3877 2.2652 1.7142 1.7142 1.5066 1.5066 1.1752 1.0083 1.0083 0.9289 0.8499 0.8499 0.0032 0.7133 0.7133 0.6161 0.5341 0.5341 0.5389 0.4957 0.4156 0.3892 0.1626 0.1744 0.1804 0.1855 0.3696 0.3455 0.3455 0.3224 0.3121 0.2109 0.2955 0.2281 0.2766 0.2705 0.2534 0.2534 0.2489 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.73475740 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402752.26028034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51697443 PAW double counting = 61769.28755014 -60147.81304608 entropy T*S EENTRO = -0.00072815 eigenvalues EBANDS = -2436.24028751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77745148 eV energy without entropy = -416.77672333 energy(sigma->0) = -416.77720876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) : 0.5387577E-05 (-0.7996765E-07) number of electron 674.0000010 magnetization -0.0014349 augmentation part 200.1892589 magnetization -0.0015359 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.430802 electrons x Angstroem Tr[quadrupol] -14408.257893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005429 eV added-field ion interaction -6.191423 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.45542909 Ewald energy TEWEN = 352754.04697531 -Hartree energ DENC = -402752.21282728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51673448 PAW double counting = 61769.30334372 -60147.82879475 entropy T*S EENTRO = -0.00072834 eigenvalues EBANDS = -2444.00821165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77744609 eV energy without entropy = -416.77671776 energy(sigma->0) = -416.77720331 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 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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 !!! | | | | 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) -37.70197 E6 (eV) : -19.9342 E8 (eV) : -17.7678 % 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 388390.50670387636.69306************ -488.35520 -152.67034 25.29810 Hartree398690.08165398078.98806************ -299.16612 -104.76055 72.12363 E(xc) -2990.64557 -2991.10345 -3010.16913 -0.74149 -0.21544 -0.22506 Local ************************805091.66506 764.60684 260.57402 -98.94938 n-local 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-.753E+02 0.285E+03 -.452E+01 0.596E+01 -.573E+00 -.332E-03 0.280E-03 -.172E-02 -.496E+02 -.750E+02 -.275E+03 0.539E+02 0.817E+02 0.272E+03 -.382E+01 -.626E+01 0.335E+01 -.286E-03 -.396E-03 -.145E-02 -.430E+02 0.248E+02 -.304E+03 0.508E+02 -.273E+02 0.305E+03 -.766E+01 0.272E+01 -.977E+00 0.584E-04 -.106E-04 -.197E-02 0.167E+02 -.949E+02 -.313E+03 -.167E+02 0.103E+03 0.313E+03 0.155E-01 -.815E+01 -.634E+00 0.225E-03 -.463E-03 -.214E-02 -.462E+01 -.322E+02 -.174E+04 -.317E+02 0.327E+02 0.175E+04 0.356E+02 -.195E+01 -.163E+02 -.711E-03 -.585E-03 -.104E-01 0.171E+03 0.876E+01 -.183E+04 -.208E+03 -.352E+02 0.182E+04 0.364E+02 0.262E+02 0.497E+01 0.137E-02 -.607E-03 -.126E-01 -.293E+03 0.104E+03 -.156E+04 0.335E+03 -.112E+03 0.154E+04 -.418E+02 0.819E+01 0.204E+02 -.248E-02 0.816E-03 -.116E-01 0.178E+03 -.189E+03 -.158E+04 -.213E+03 0.225E+03 0.157E+04 0.347E+02 -.359E+02 0.473E+01 0.188E-02 -.183E-02 -.125E-01 0.223E+02 0.176E+03 -.166E+04 -.257E+02 -.183E+03 0.167E+04 0.386E+01 0.589E+01 -.659E+01 -.571E-04 0.623E-03 -.128E-01 ----------------------------------------------------------------------------------------------- -.531E+02 0.259E+01 -.118E+02 0.313E-12 0.369E-12 -.546E-11 0.531E+02 -.259E+01 0.858E+01 -.252E-03 -.198E-02 0.322E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00401 6.36722 0.01835 0.003122 -0.002607 -0.008983 9.62005 8.76692 0.01308 0.001504 -0.003209 0.000025 8.23446 6.36743 0.01606 -0.003188 -0.003467 -0.027076 6.84605 8.76824 0.01999 -0.001068 -0.002751 -0.016437 12.38961 3.96502 0.02024 0.005605 -0.004100 -0.012341 11.00633 1.56299 0.02827 -0.000423 -0.003232 -0.008361 9.62022 3.96470 0.01963 -0.000361 -0.004663 -0.021204 2.69226 1.56664 0.02368 0.000526 0.002510 0.001857 15.16082 8.76695 0.02369 0.003290 -0.002367 -0.009780 13.77300 6.36761 0.01443 0.002067 -0.001641 -0.006530 12.38915 8.76550 0.01954 0.002604 -0.004420 0.002105 5.45952 6.36731 0.01124 0.000558 -0.004060 -0.013284 8.23246 1.56148 0.02432 0.000912 -0.000871 -0.006881 6.84820 3.96331 0.01591 -0.003070 -0.001238 -0.014576 5.46134 1.56393 0.02810 0.000874 -0.001954 -0.000076 4.07482 3.96360 0.01992 0.001714 0.000068 -0.012465 12.39043 7.16262 2.31712 0.003652 -0.001785 -0.002276 11.00863 4.75995 2.31344 0.002696 0.001243 -0.023590 9.62223 7.16585 2.31101 -0.000647 0.002151 -0.016228 13.77737 4.76201 2.30980 0.009879 0.002089 0.003490 11.00694 9.56197 2.32138 0.000302 0.002901 -0.000685 4.08545 2.36640 2.33059 0.004079 0.010025 -0.002326 8.23880 9.56997 2.31088 -0.001361 0.003285 -0.005786 12.40030 2.36204 2.32282 0.004339 0.009523 -0.001316 8.23623 4.76040 2.30443 -0.001918 0.007152 -0.023812 6.84648 7.16436 2.30245 0.006227 0.002255 -0.011768 5.46290 4.76015 2.30455 0.002634 0.009341 -0.001530 15.16106 7.16155 2.30915 0.003318 0.000535 -0.006354 9.62184 2.35804 2.31655 -0.000057 0.006318 -0.010871 13.77502 9.56273 2.32338 0.005771 0.001372 -0.008393 6.84824 2.36195 2.32186 0.002442 0.004774 -0.010899 16.54994 9.56247 2.32536 0.003742 0.002692 -0.012304 5.46954 3.16212 4.58757 0.008681 0.012439 0.001431 4.07263 5.55811 4.55245 0.012292 0.007406 0.005783 2.69531 3.15859 4.58497 0.024278 0.013567 0.015792 12.38922 5.55436 4.57052 0.005823 0.007608 -0.013865 6.84657 0.75865 4.58674 0.006530 0.010218 -0.009857 11.00565 7.96133 4.58029 0.005381 0.013102 -0.018991 4.07823 0.76396 4.58489 0.003850 0.005764 -0.008913 13.77820 7.96655 4.57320 0.003684 -0.001478 -0.006592 9.62952 5.55851 4.55696 -0.002231 0.010736 -0.029093 8.24440 3.15353 4.56078 -0.023598 0.019708 -0.005545 6.85460 5.56483 4.54066 0.009275 -0.010609 -0.001899 11.01715 3.14602 4.56982 -0.001704 0.017785 -0.024579 8.23359 7.98313 4.55128 0.005194 -0.006937 -0.015026 1.30814 0.76342 4.58575 0.004190 0.005684 -0.018827 5.46298 7.96784 4.56836 0.002814 0.004274 -0.029466 9.62309 0.75824 4.58566 -0.002438 0.011512 -0.019130 6.84685 3.95419 6.82971 0.011099 0.044652 0.050163 5.45675 1.54684 6.89148 0.015690 0.021240 -0.006140 4.05309 3.96393 6.86739 0.048040 0.035001 0.035705 8.23615 1.55121 6.87864 0.009257 0.026282 -0.002294 5.46492 6.37737 6.81395 0.019598 0.023886 -0.038298 15.15999 8.76198 6.88732 0.010723 0.005858 -0.016426 13.76302 6.36925 6.84547 0.011954 0.009333 0.009589 12.39029 8.76036 6.88750 0.005348 0.014025 -0.013407 2.68639 1.55432 6.89215 0.011118 0.009605 -0.014941 12.38768 3.95685 6.88077 0.005458 0.013579 -0.023723 11.00630 1.55370 6.89170 0.002324 0.014514 -0.028959 9.64752 3.95542 6.83715 -0.003644 0.007834 -0.048884 9.62345 8.76838 6.88168 -0.003542 -0.005648 -0.026958 8.26053 6.39486 6.80507 -0.001365 0.026026 -0.060333 6.85195 8.76791 6.88011 0.004772 -0.006735 -0.029907 11.01037 6.36290 6.87969 -0.004330 0.004978 -0.037288 8.23380 3.84210 9.29148 -0.367744 1.146906 -0.370473 8.08718 5.36514 8.81365 0.505983 0.442620 -0.319067 5.56536 4.80805 9.47958 0.110746 0.172001 -0.027451 4.66803 6.08140 9.43584 0.001238 -0.048588 -0.002659 7.60891 4.62592 9.23085 -0.750821 -1.404795 -0.632696 4.63968 5.10726 9.36016 -0.154644 -0.186436 0.134972 8.76154 3.72444 11.08766 -0.307825 0.269057 0.941346 6.54411 4.98587 11.60283 0.267897 0.568504 -0.111979 7.49214 3.91821 11.79479 0.430880 -1.350344 1.107540 ----------------------------------------------------------------------------------- total drift: -0.000404 0.000786 -0.001772 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4794130231 eV energy without entropy= -454.4786846866 energy(sigma->0) = -454.47917024 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 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 7.198 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.838 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 7.837 29 0.365 0.274 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 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 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.198 7.839 45 0.366 0.273 7.201 7.841 46 0.366 0.274 7.197 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 7.789 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 7.201 7.792 57 0.375 0.214 7.203 7.792 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.377 0.218 7.214 7.809 61 0.377 0.217 7.200 7.793 62 0.384 0.224 7.220 7.828 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.203 7.794 65 1.132 0.620 0.342 2.094 66 1.181 0.688 0.362 2.231 67 1.166 0.648 0.350 2.164 68 1.176 0.628 0.350 2.154 69 0.148 0.641 0.000 0.789 70 0.148 0.638 0.000 0.786 71 0.156 0.622 0.000 0.778 72 0.156 0.622 0.000 0.778 73 0.523 0.692 0.113 1.328 -------------------------------------------------- tot 29.48 21.43 462.38 513.29 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): 6898.184 User time (sec): 6093.687 System time (sec): 804.498 Elapsed time (sec): 6913.781 Maximum memory used (kb): 225632. Average memory used (kb): N/A Minor page faults: 200920 Major page faults: 0 Voluntary context switches: 4271