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 2024.09.30 04:16:24 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 0.001- 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 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 15 2.77 13 2.77 1 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 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 17 2.77 25 2.77 44 2.78 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 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 20 2.77 23 2.77 24 2.77 21 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 18 2.77 46 2.77 22 2.77 29 2.78 32 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 27 2.77 42 2.77 18 2.77 26 2.77 29 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 47 2.78 23 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 17 2.77 26 2.77 27 2.77 30 2.77 47 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 31 2.77 18 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 17 2.77 31 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 25 2.77 27 2.77 30 2.77 21 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 42 2.77 34 2.78 35 2.78 27 2.78 51 2.79 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 2.78 47 2.78 40 2.78 43 2.78 53 2.78 51 2.80 55 2.80 35 0.078 0.329 0.158- 24 2.76 22 2.77 39 2.77 44 2.77 51 2.77 46 2.77 34 2.77 36 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 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 33 2.77 30 2.77 42 2.77 38 2.77 21 2.77 39 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 40 2.77 41 2.77 45 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 21 2.77 22 2.77 33 2.77 37 2.77 46 2.77 38 2.77 23 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.75 36 2.76 19 2.76 25 2.76 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.79 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 37 2.77 44 2.77 33 2.77 25 2.77 41 2.77 43 2.78 49 2.78 60 2.79 52 2.82 43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 47 2.77 41 2.78 42 2.78 62 2.78 34 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 36 2.77 42 2.77 60 2.77 18 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 62 2.74 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77 43 2.79 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.80 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77 26 2.78 34 2.78 63 2.80 54 2.81 48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 51 2.79 60 2.79 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.81 51 0.160 0.411 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.78 49 2.79 33 2.79 53 2.79 34 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 34 2.78 49 2.79 55 2.79 43 2.79 51 2.79 62 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.77 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.411 0.236- 58 2.75 59 2.76 64 2.77 66 2.77 44 2.77 52 2.78 42 2.79 49 2.79 41 2.79 62 2.81 61 0.411 0.912 0.237- 62 2.73 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.12 61 2.73 45 2.74 64 2.75 41 2.75 63 2.75 43 2.78 53 2.80 60 2.81 49 2.82 63 0.161 0.912 0.237- 62 2.75 57 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.534 0.416 0.322- 69 1.01 66 1.59 66 0.456 0.567 0.299- 69 1.03 65 1.59 62 2.12 49 2.73 60 2.77 67 0.248 0.508 0.329- 70 0.99 68 1.55 68 0.103 0.640 0.328- 70 0.98 67 1.55 69 0.436 0.497 0.316- 65 1.01 66 1.03 70 0.151 0.542 0.320- 68 0.98 67 0.99 71 0.599 0.354 0.382- 72 0.343 0.483 0.394- 73 0.483 0.434 0.413- 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660902390 0.663033780 0.000628350 0.411096310 0.913014550 0.000522070 0.411012670 0.663099540 0.000534560 0.160824400 0.913088850 0.000786960 0.910950080 0.412885770 0.000662280 0.911223190 0.162689100 0.001010050 0.661136100 0.412849460 0.000666250 0.161065510 0.163093370 0.000776720 0.910927980 0.913006610 0.000959400 0.910643990 0.663164290 0.000524120 0.660913670 0.912900610 0.000755560 0.160855540 0.663073500 0.000460500 0.661110630 0.162670860 0.000869590 0.411167740 0.412784050 0.000571670 0.411105740 0.162793780 0.000897960 0.161016600 0.412848290 0.000544750 0.744512280 0.745849420 0.079743100 0.744856080 0.495599320 0.079608340 0.494599840 0.746166990 0.079538300 0.994603670 0.495849860 0.079445720 0.494687150 0.995829940 0.079924650 0.244939830 0.246248700 0.079954570 0.244613670 0.996423490 0.079588530 0.995076150 0.245845830 0.079940650 0.494666600 0.495801560 0.079377860 0.244440210 0.745906820 0.079452170 0.244621860 0.495762980 0.079322570 0.994568060 0.745693090 0.079623650 0.744856150 0.245526730 0.079823080 0.744487230 0.995799570 0.080015600 0.494640440 0.245885000 0.079854920 0.994846730 0.995457180 0.080205510 0.328612840 0.328744930 0.157589640 0.077836320 0.578570740 0.156714250 0.078259980 0.328607190 0.157589300 0.828044670 0.578291610 0.157208420 0.578106730 0.078874750 0.157842700 0.577991970 0.829007880 0.157582950 0.327920310 0.079224510 0.157699110 0.827793330 0.829393430 0.157466640 0.578833040 0.578587380 0.156850460 0.578862310 0.328370850 0.157131420 0.328300970 0.578810090 0.156481890 0.829168570 0.327741310 0.157365790 0.327072020 0.830855170 0.156720680 0.078024000 0.078972630 0.157788650 0.078141750 0.828792290 0.157606790 0.828300410 0.078671820 0.157895160 0.411722470 0.411058700 0.235291220 0.411713470 0.160912240 0.237024900 0.160021960 0.411441760 0.235774630 0.661909730 0.161438470 0.236934090 0.160888950 0.662733280 0.235004470 0.911041210 0.912023310 0.237125710 0.909498720 0.662718760 0.235545600 0.661149480 0.912159540 0.236995290 0.161334180 0.161308400 0.236983710 0.911004950 0.411717090 0.236665930 0.911556440 0.161510520 0.237111060 0.663649230 0.411271440 0.235572080 0.411340040 0.912482880 0.236743380 0.411553720 0.665818250 0.233796420 0.161462430 0.912399670 0.236840890 0.661475340 0.662107160 0.236608900 0.533582610 0.416470230 0.321877010 0.455896990 0.566604780 0.298828380 0.248484260 0.507597090 0.328503660 0.103115350 0.640424510 0.327835150 0.436404640 0.497171750 0.316423250 0.150838150 0.541639290 0.319545870 0.598865330 0.353502690 0.381770720 0.342802080 0.483200750 0.394249050 0.482614680 0.434447410 0.412606140 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 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) 0.66090239 0.66303378 0.00062835 0.41109631 0.91301455 0.00052207 0.41101267 0.66309954 0.00053456 0.16082440 0.91308885 0.00078696 0.91095008 0.41288577 0.00066228 0.91122319 0.16268910 0.00101005 0.66113610 0.41284946 0.00066625 0.16106551 0.16309337 0.00077672 0.91092798 0.91300661 0.00095940 0.91064399 0.66316429 0.00052412 0.66091367 0.91290061 0.00075556 0.16085554 0.66307350 0.00046050 0.66111063 0.16267086 0.00086959 0.41116774 0.41278405 0.00057167 0.41110574 0.16279378 0.00089796 0.16101660 0.41284829 0.00054475 0.74451228 0.74584942 0.07974310 0.74485608 0.49559932 0.07960834 0.49459984 0.74616699 0.07953830 0.99460367 0.49584986 0.07944572 0.49468715 0.99582994 0.07992465 0.24493983 0.24624870 0.07995457 0.24461367 0.99642349 0.07958853 0.99507615 0.24584583 0.07994065 0.49466660 0.49580156 0.07937786 0.24444021 0.74590682 0.07945217 0.24462186 0.49576298 0.07932257 0.99456806 0.74569309 0.07962365 0.74485615 0.24552673 0.07982308 0.74448723 0.99579957 0.08001560 0.49464044 0.24588500 0.07985492 0.99484673 0.99545718 0.08020551 0.32861284 0.32874493 0.15758964 0.07783632 0.57857074 0.15671425 0.07825998 0.32860719 0.15758930 0.82804467 0.57829161 0.15720842 0.57810673 0.07887475 0.15784270 0.57799197 0.82900788 0.15758295 0.32792031 0.07922451 0.15769911 0.82779333 0.82939343 0.15746664 0.57883304 0.57858738 0.15685046 0.57886231 0.32837085 0.15713142 0.32830097 0.57881009 0.15648189 0.82916857 0.32774131 0.15736579 0.32707202 0.83085517 0.15672068 0.07802400 0.07897263 0.15778865 0.07814175 0.82879229 0.15760679 0.82830041 0.07867182 0.15789516 0.41172247 0.41105870 0.23529122 0.41171347 0.16091224 0.23702490 0.16002196 0.41144176 0.23577463 0.66190973 0.16143847 0.23693409 0.16088895 0.66273328 0.23500447 0.91104121 0.91202331 0.23712571 0.90949872 0.66271876 0.23554560 0.66114948 0.91215954 0.23699529 0.16133418 0.16130840 0.23698371 0.91100495 0.41171709 0.23666593 0.91155644 0.16151052 0.23711106 0.66364923 0.41127144 0.23557208 0.41134004 0.91248288 0.23674338 0.41155372 0.66581825 0.23379642 0.16146243 0.91239967 0.23684089 0.66147534 0.66210716 0.23660890 0.53358261 0.41647023 0.32187701 0.45589699 0.56660478 0.29882838 0.24848426 0.50759709 0.32850366 0.10311535 0.64042451 0.32783515 0.43640464 0.49717175 0.31642325 0.15083815 0.54163929 0.31954587 0.59886533 0.35350269 0.38177072 0.34280208 0.48320075 0.39424905 0.48261468 0.43444741 0.41260614 position of ions in cartesian coordinates (Angst): 11.00285221 6.36614300 0.01825508 9.61903312 8.76634247 0.01516739 8.23271464 6.36677440 0.01553026 6.84470559 8.76705587 0.02286309 12.38842292 3.96433777 0.01924083 11.00449832 1.56206532 0.02934439 9.61855925 3.96398913 0.01935617 2.68981687 1.56594694 0.02256559 15.16057239 8.76626624 0.02787288 13.77243560 6.36739610 0.01522695 12.38810136 8.76524847 0.02195084 5.45910343 6.36652437 0.01337864 8.23142450 1.56189019 0.02526369 6.84682267 3.96336110 0.01660839 5.46032691 1.56307041 0.02608790 4.07377834 3.96397790 0.01582630 12.38891092 7.16130038 2.31672938 11.00547387 4.75851493 2.31281428 9.61991735 7.16434954 2.31077945 13.77578905 4.76092050 2.30808977 11.00487924 9.56149746 2.32200385 4.08069035 2.36436587 2.32287309 8.23563011 9.56719645 2.31223875 12.39514274 2.36049770 2.32246868 8.23276946 4.76045675 2.30611828 6.84498054 7.16185151 2.30827716 5.46033479 4.76008632 2.30451197 15.16038751 7.15979938 2.31325907 9.61920994 2.35743385 2.31905299 13.77421916 9.56120586 2.32464616 6.84707966 2.36087379 2.31997802 16.54803165 9.55791839 2.33016351 5.46567823 3.15645642 4.57835912 4.07024095 5.55516804 4.55292693 2.68927778 3.15513391 4.57834924 12.38617788 5.55248797 4.56728376 6.84664915 0.75731879 4.58571112 11.00370175 7.95974937 4.57816476 4.07479644 0.76067702 4.58153949 13.77536150 7.96345124 4.57478567 9.62483328 5.55532781 4.55688416 8.23809516 3.15286468 4.56504672 6.84844408 5.55746617 4.54617631 11.00972558 3.14682013 4.57185574 8.23201794 7.97748619 4.55311374 1.30282498 0.75825858 4.58414084 5.46071769 7.95767937 4.57885737 9.61939630 0.75537035 4.58723521 6.84340852 3.94679509 6.83577742 5.45663453 1.54500474 6.88614501 4.05495383 3.95047305 6.84982165 8.23345235 1.55005735 6.88350676 5.45758785 6.36325774 6.82744664 15.15637689 8.75682505 6.88907378 13.75726834 6.36311832 6.84316777 12.38660768 8.75813306 6.88528476 2.68290070 1.54880848 6.88494834 12.38255274 3.95311664 6.87571606 11.00165963 1.55074914 6.88864816 9.63767440 3.94883772 6.84393708 9.61878804 8.76123762 6.87796617 8.25378424 6.39287819 6.79234988 6.84795893 8.76043868 6.88079907 11.00406778 6.35724602 6.87405920 8.22445813 3.99875409 9.35130345 8.19542876 5.44027644 8.68168516 5.56875862 4.87371196 9.54382361 4.69339024 6.14905927 9.52440179 7.59442057 4.77361267 9.19285857 4.67487726 5.20056938 9.28357821 8.59918370 3.39416896 11.09136018 6.47921090 4.63946961 11.45388576 7.75903742 4.17136264 11.98720350 -------------------------------------------------------------------------------------------------------- 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 4622 (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) : 0.4223009E+04 (-0.2538193E+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 241, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14415.865890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002033 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65432570 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403477.55389650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58175204 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00134896 eigenvalues EBANDS = 2469.59641712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.00870264 eV energy without entropy = 4223.00735368 energy(sigma->0) = 4223.00825299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4326791E+04 (-0.3923037E+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 241, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14415.865890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002033 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65432570 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403477.55389650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58175204 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00286518 eigenvalues EBANDS = -1857.19610639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.78230465 eV energy without entropy = -103.78516983 energy(sigma->0) = -103.78325971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3235204E+03 (-0.3021535E+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 241, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14415.865890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002033 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65432570 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403477.55389650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58175204 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00947610 eigenvalues EBANDS = -2180.72312672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.30271406 eV energy without entropy = -427.31219016 energy(sigma->0) = -427.30587276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8505172E+01 (-0.8406184E+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 241, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14415.865890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002033 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65432570 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403477.55389650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58175204 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01102721 eigenvalues EBANDS = -2189.22984937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.80788560 eV energy without entropy = -435.81891282 energy(sigma->0) = -435.81156134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2909923E+00 (-0.2901805E+00) number of electron 674.0000009 magnetization 69.8731308 augmentation part 188.3204825 magnetization 53.6049089 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14415.865890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99283E+01 rms(broyden)= 0.99279E+01 rms(prec ) = 0.10005E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65432570 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403477.55389650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58175204 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01111995 eigenvalues EBANDS = -2189.52093440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.09887789 eV energy without entropy = -436.10999785 energy(sigma->0) = -436.10258454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9710 total energy-change (2. order) : 0.4674805E+02 (-0.1117874E+02) number of electron 674.0000009 magnetization 67.2441708 augmentation part 199.3321513 magnetization 50.5360737 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.817197 electrons x Angstroem Tr[quadrupol] -14403.300704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019537 eV added-field ion interaction 11.766548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73692E+01 rms(broyden)= 0.73685E+01 rms(prec ) = 0.79269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 0.8834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.39930354 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -402646.18349767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98623388 PAW double counting = 52050.33188085 -50342.31557827 entropy T*S EENTRO = 0.01000771 eigenvalues EBANDS = -2900.45601422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.35083257 eV energy without entropy = -389.36084028 energy(sigma->0) = -389.35416847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.4230024E+03 (-0.4449351E+02) number of electron 674.0000008 magnetization 65.7470807 augmentation part 181.1950358 magnetization 46.5758742 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.547435 electrons x Angstroem Tr[quadrupol] -14408.756786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.254154 eV added-field ion interaction -348.231449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15034E+02 rms(broyden)= 0.15034E+02 rms(prec ) = 0.20377E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5906 1.0378 0.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1004.16668958 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403430.09696219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.26292088 PAW double counting = 55820.50032815 -54144.08994993 entropy T*S EENTRO = 0.00196481 eigenvalues EBANDS = -2138.97504110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -812.35321820 eV energy without entropy = -812.35518300 energy(sigma->0) = -812.35387313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10017 total energy-change (2. order) : 0.3159046E+03 (-0.1156070E+02) number of electron 674.0000009 magnetization 62.8430756 augmentation part 195.7697003 magnetization 50.7392894 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.298106 electrons x Angstroem Tr[quadrupol] -14417.189483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.154507 eV added-field ion interaction 101.656794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91239E+01 rms(broyden)= 0.91235E+01 rms(prec ) = 0.10238E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6200 1.3799 0.3226 0.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1455.15457962 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403168.39794851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.15082076 PAW double counting = 57737.05847897 -56084.98044352 entropy T*S EENTRO = -0.00737248 eigenvalues EBANDS = -2511.30357543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.44862899 eV energy without entropy = -496.44125650 energy(sigma->0) = -496.44617149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.7493970E+02 (-0.6589761E+01) number of electron 674.0000009 magnetization 60.1808250 augmentation part 200.4793841 magnetization 50.0388649 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.355468 electrons x Angstroem Tr[quadrupol] -14394.538422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003697 eV added-field ion interaction -12.542363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58654E+01 rms(broyden)= 0.58652E+01 rms(prec ) = 0.78556E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 1.6864 0.6762 0.3652 0.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.10623312 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -402536.45990589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.69952384 PAW double counting = 60589.24894572 -58968.07872507 entropy T*S EENTRO = -0.00590653 eigenvalues EBANDS = -2927.89592726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.50893047 eV energy without entropy = -421.50302394 energy(sigma->0) = -421.50696163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) : 0.2486922E+02 (-0.4092570E+01) number of electron 674.0000009 magnetization 58.2284745 augmentation part 199.5061876 magnetization 44.1855969 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.872716 electrons x Angstroem Tr[quadrupol] -14427.318374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.241431 eV added-field ion interaction -101.361245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43501E+01 rms(broyden)= 0.43496E+01 rms(prec ) = 0.64177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7055 1.7931 0.6375 0.6375 0.3365 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.04961645 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403338.83483116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51034789 PAW double counting = 61113.75183988 -59485.48696826 entropy T*S EENTRO = -0.02584829 eigenvalues EBANDS = -2021.48070283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.63971471 eV energy without entropy = -396.61386642 energy(sigma->0) = -396.63109861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10398 total energy-change (2. order) : 0.7591848E+01 (-0.2572752E+01) number of electron 674.0000009 magnetization 56.6845573 augmentation part 199.2981327 magnetization 40.4230956 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.224332 electrons x Angstroem Tr[quadrupol] -14441.594722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043854 eV added-field ion interaction -54.158377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46395E+01 rms(broyden)= 0.46393E+01 rms(prec ) = 0.58431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6674 2.0707 0.6672 0.4596 0.4596 0.1239 0.2235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.45006206 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403591.36715856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.56121753 PAW double counting = 61570.31764142 -59943.37968601 entropy T*S EENTRO = -0.01184575 eigenvalues EBANDS = -1810.49492923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04786692 eV energy without entropy = -389.03602117 energy(sigma->0) = -389.04391834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9997 total energy-change (2. order) : 0.1610658E+02 (-0.7832838E+00) number of electron 674.0000009 magnetization 55.6116697 augmentation part 200.3601630 magnetization 39.0441300 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.572424 electrons x Angstroem Tr[quadrupol] -14434.064824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009586 eV added-field ion interaction -25.321184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30394E+01 rms(broyden)= 0.30386E+01 rms(prec ) = 0.38751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6380 2.0634 0.5718 0.5718 0.4296 0.4296 0.1233 0.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.32152207 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403403.49758687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.56737984 PAW double counting = 62207.61296959 -60589.09870998 entropy T*S EENTRO = 0.00024285 eigenvalues EBANDS = -2001.72394028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.94129116 eV energy without entropy = -372.94153401 energy(sigma->0) = -372.94137211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) :-0.4778922E+00 (-0.3612209E+00) number of electron 674.0000009 magnetization 54.8859438 augmentation part 200.8509887 magnetization 38.9200553 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.128433 electrons x Angstroem Tr[quadrupol] -14427.081463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction -3.765253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23391E+01 rms(broyden)= 0.23391E+01 rms(prec ) = 0.30029E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6096 2.0750 0.5126 0.5126 0.5257 0.4434 0.4434 0.1235 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88655702 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403241.94958442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.53251919 PAW double counting = 62145.68567546 -60527.83691982 entropy T*S EENTRO = -0.00457340 eigenvalues EBANDS = -2181.60968903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.41918339 eV energy without entropy = -373.41460999 energy(sigma->0) = -373.41765893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.9530488E+00 (-0.1537370E+00) number of electron 674.0000009 magnetization 53.3060208 augmentation part 200.9508083 magnetization 37.6576287 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.014269 electrons x Angstroem Tr[quadrupol] -14423.319894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.546045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15740E+01 rms(broyden)= 0.15739E+01 rms(prec ) = 0.18788E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6290 2.0970 0.7336 0.7336 0.5070 0.5070 0.5025 0.1234 0.2572 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10624160 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403160.43712905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.90243666 PAW double counting = 62150.67633103 -60533.09164229 entropy T*S EENTRO = -0.01820146 eigenvalues EBANDS = -2263.48100268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.46613457 eV energy without entropy = -372.44793311 energy(sigma->0) = -372.46006742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10463 total energy-change (2. order) :-0.4051938E+01 (-0.1580191E+00) number of electron 674.0000009 magnetization 51.6287158 augmentation part 201.1166805 magnetization 36.0590996 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.220702 electrons x Angstroem Tr[quadrupol] -14416.470111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001425 eV added-field ion interaction 6.470292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12298E+01 rms(broyden)= 0.12297E+01 rms(prec ) = 0.13093E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6325 2.0873 0.9196 0.9196 0.5507 0.5507 0.1234 0.3586 0.3586 0.2459 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.12115944 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403026.05034085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07963565 PAW double counting = 62182.08110671 -60564.83730304 entropy T*S EENTRO = -0.00807805 eigenvalues EBANDS = -2404.78108445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51807298 eV energy without entropy = -376.50999494 energy(sigma->0) = -376.51538030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.4918967E+01 (-0.1224823E+00) number of electron 674.0000009 magnetization 48.7470710 augmentation part 201.1202566 magnetization 33.4211307 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.361399 electrons x Angstroem Tr[quadrupol] -14413.764207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003821 eV added-field ion interaction 19.221326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12718E+01 rms(broyden)= 0.12718E+01 rms(prec ) = 0.14924E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6636 2.0155 1.1615 1.1615 0.6238 0.6238 0.1234 0.3846 0.3846 0.3610 0.2703 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.86979706 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -402972.43599457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.11054411 PAW double counting = 62160.10556169 -60541.82151379 entropy T*S EENTRO = -0.00740765 eigenvalues EBANDS = -2474.13485809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.43703963 eV energy without entropy = -381.42963199 energy(sigma->0) = -381.43457042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11390 total energy-change (2. order) :-0.6197391E+01 (-0.2400362E+00) number of electron 674.0000009 magnetization 46.1350058 augmentation part 200.7291642 magnetization 31.5162409 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.471737 electrons x Angstroem Tr[quadrupol] -14413.516131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006510 eV added-field ion interaction 32.127210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10861E+01 rms(broyden)= 0.10861E+01 rms(prec ) = 0.12145E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 1.8116 1.8116 1.0149 0.6626 0.6626 0.6733 0.3785 0.3785 0.1234 0.2715 0.2328 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.77299190 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -402980.26481950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.58530708 PAW double counting = 62095.67937903 -60474.71035912 entropy T*S EENTRO = -0.00399998 eigenvalues EBANDS = -2484.56976179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.63443077 eV energy without entropy = -387.63043079 energy(sigma->0) = -387.63309745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10818 total energy-change (2. order) :-0.3702323E+01 (-0.1282863E+00) number of electron 674.0000009 magnetization 44.5087618 augmentation part 200.5347449 magnetization 30.3882699 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.594624 electrons x Angstroem Tr[quadrupol] -14413.161661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010344 eV added-field ion interaction 40.496376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74963E+00 rms(broyden)= 0.74960E+00 rms(prec ) = 0.80864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6837 1.9828 1.9828 0.8162 0.8162 0.6688 0.6688 0.4025 0.4025 0.1234 0.3409 0.2483 0.2483 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.13832473 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -402982.38852417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.17187286 PAW double counting = 62077.71642218 -60455.58616787 entropy T*S EENTRO = -0.00974086 eigenvalues EBANDS = -2493.25577195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.33675348 eV energy without entropy = -391.32701262 energy(sigma->0) = -391.33350652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) :-0.2534136E+01 (-0.3795416E-01) number of electron 674.0000009 magnetization 42.3326567 augmentation part 200.5178316 magnetization 28.7198647 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.627606 electrons x Angstroem Tr[quadrupol] -14412.642264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011523 eV added-field ion interaction 42.742575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69476E+00 rms(broyden)= 0.69476E+00 rms(prec ) = 0.77614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6910 2.1077 2.1077 0.7046 0.7046 0.6842 0.6842 0.6639 0.4488 0.4488 0.1234 0.3155 0.2662 0.2276 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.38334428 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -402973.13359783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.22229449 PAW double counting = 62081.80671726 -60459.77056824 entropy T*S EENTRO = -0.01354130 eigenvalues EBANDS = -2505.24236938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.87088911 eV energy without entropy = -393.85734781 energy(sigma->0) = -393.86637534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11050 total energy-change (2. order) :-0.2895258E+01 (-0.5415093E-01) number of electron 674.0000009 magnetization 39.3859474 augmentation part 200.5070007 magnetization 26.5990660 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.616624 electrons x Angstroem Tr[quadrupol] -14412.530199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011124 eV added-field ion interaction 41.994625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68378E+00 rms(broyden)= 0.68377E+00 rms(prec ) = 0.77321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7098 2.2346 2.2346 0.9402 0.9402 0.6569 0.6569 0.7102 0.4232 0.3972 0.3972 0.1234 0.2735 0.2469 0.2258 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.63579341 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -402972.54259548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.02573474 PAW double counting = 62057.32201753 -60435.17360977 entropy T*S EENTRO = -0.01574848 eigenvalues EBANDS = -2505.89457068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.76614711 eV energy without entropy = -396.75039863 energy(sigma->0) = -396.76089762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11769 total energy-change (2. order) :-0.3055693E+01 (-0.8391222E-01) number of electron 674.0000009 magnetization 34.8382564 augmentation part 200.4760670 magnetization 23.1494141 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.588182 electrons x Angstroem Tr[quadrupol] -14412.837000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010121 eV added-field ion interaction 36.547779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60052E+00 rms(broyden)= 0.60051E+00 rms(prec ) = 0.65778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7530 2.4657 2.4657 1.1842 1.1842 0.6529 0.6529 0.6637 0.6637 0.3951 0.3951 0.1234 0.3129 0.2586 0.2376 0.1866 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.18995015 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -402984.33081727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.72308984 PAW double counting = 62004.33890155 -60381.76432255 entropy T*S EENTRO = -0.02110183 eigenvalues EBANDS = -2489.83437200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.82184050 eV energy without entropy = -399.80073867 energy(sigma->0) = -399.81480655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12560 total energy-change (2. order) :-0.3755317E+01 (-0.1571787E+00) number of electron 674.0000009 magnetization 29.4470422 augmentation part 200.3454460 magnetization 19.2207011 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.485001 electrons x Angstroem Tr[quadrupol] -14413.563526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006882 eV added-field ion interaction 21.454013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48002E+00 rms(broyden)= 0.48001E+00 rms(prec ) = 0.51293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8407 3.9534 2.2219 1.3682 1.3682 0.6599 0.6599 0.7504 0.7504 0.4081 0.4081 0.4363 0.1234 0.3038 0.2617 0.2330 0.1867 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.09942380 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403012.45373039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.91845961 PAW double counting = 61928.66239551 -60305.45534210 entropy T*S EENTRO = -0.01356675 eigenvalues EBANDS = -2448.21162913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.57715783 eV energy without entropy = -403.56359108 energy(sigma->0) = -403.57263558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12888 total energy-change (2. order) :-0.4021459E+01 (-0.1815820E+00) number of electron 674.0000009 magnetization 26.4506737 augmentation part 200.1502877 magnetization 18.2970935 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.243716 electrons x Angstroem Tr[quadrupol] -14415.311537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001738 eV added-field ion interaction 10.780765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64733E+00 rms(broyden)= 0.64731E+00 rms(prec ) = 0.75825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8661 4.6549 2.3428 1.4421 1.4421 0.6689 0.6689 0.7267 0.7267 0.5415 0.4056 0.4056 0.1234 0.3031 0.2722 0.2489 0.2322 0.1866 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.43131936 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403053.37713118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.83789397 PAW double counting = 61854.04263007 -60230.61247529 entropy T*S EENTRO = -0.02585916 eigenvalues EBANDS = -2397.77182577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.59861639 eV energy without entropy = -407.57275723 energy(sigma->0) = -407.58999667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11779 total energy-change (2. order) :-0.1414114E+01 (-0.5963508E-01) number of electron 674.0000009 magnetization 25.4714154 augmentation part 200.0223424 magnetization 18.7731794 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.026506 electrons x Angstroem Tr[quadrupol] -14417.155012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.014342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68546E+00 rms(broyden)= 0.68545E+00 rms(prec ) = 0.82401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8220 4.6621 2.3482 1.4442 1.4442 0.6692 0.6692 0.7255 0.7255 0.5424 0.4057 0.4057 0.1234 0.3028 0.2724 0.2482 0.2322 0.1866 0.1974 0.0140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66661384 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403090.32386817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81888311 PAW double counting = 61776.15734273 -60152.36653220 entropy T*S EENTRO = -0.02448673 eigenvalues EBANDS = -2351.81751467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.01273048 eV energy without entropy = -408.98824375 energy(sigma->0) = -409.00456823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10609 total energy-change (2. order) :-0.1988856E+00 (-0.8711636E-02) number of electron 674.0000009 magnetization 25.1847790 augmentation part 199.9886840 magnetization 18.9320787 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.062307 electrons x Angstroem Tr[quadrupol] -14418.054393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -2.198430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65626E+00 rms(broyden)= 0.65626E+00 rms(prec ) = 0.79157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8035 4.6440 2.3305 1.4321 1.4321 0.6683 0.6683 0.7351 0.7351 0.5578 0.3264 0.4049 0.4049 0.1234 0.3038 0.2845 0.2557 0.2327 0.1866 0.1977 0.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45374866 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403106.01395920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69613202 PAW double counting = 61743.38477364 -60119.43371868 entropy T*S EENTRO = -0.02334388 eigenvalues EBANDS = -2333.15208022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21161605 eV energy without entropy = -409.18827217 energy(sigma->0) = -409.20383476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10734 total energy-change (2. order) :-0.1015653E+00 (-0.2016846E-02) number of electron 674.0000009 magnetization 24.7625767 augmentation part 199.9822261 magnetization 18.6543314 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.084774 electrons x Angstroem Tr[quadrupol] -14418.308441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000210 eV added-field ion interaction -2.991160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65178E+00 rms(broyden)= 0.65178E+00 rms(prec ) = 0.78500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7710 4.6502 2.3298 1.4342 1.4342 0.6678 0.6678 0.7351 0.7351 0.5531 0.4050 0.4050 0.2159 0.2159 0.1234 0.3046 0.2851 0.2565 0.2328 0.1866 0.1977 0.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.66092277 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403110.31466745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61033720 PAW double counting = 61735.79354848 -60111.82546034 entropy T*S EENTRO = -0.02290347 eigenvalues EBANDS = -2328.09179012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31318132 eV energy without entropy = -409.29027786 energy(sigma->0) = -409.30554684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.1726822E+00 (-0.1041765E-02) number of electron 674.0000009 magnetization 26.6444265 augmentation part 199.9743256 magnetization 20.7647798 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.110163 electrons x Angstroem Tr[quadrupol] -14418.619108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000355 eV added-field ion interaction -3.887011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65474E+00 rms(broyden)= 0.65474E+00 rms(prec ) = 0.78665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8809 4.7989 2.4513 2.3019 1.4044 1.4044 0.6745 0.6745 0.7294 0.7294 0.6187 0.6187 0.4052 0.4052 0.4283 0.1234 0.3052 0.2657 0.2552 0.2330 0.1867 0.1972 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.76492600 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403115.00138469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.44968879 PAW double counting = 61727.62878123 -60103.67202407 entropy T*S EENTRO = -0.02196727 eigenvalues EBANDS = -2322.51071515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.48586355 eV energy without entropy = -409.46389628 energy(sigma->0) = -409.47854113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12649 total energy-change (2. order) : 0.5378170E+00 (-0.7631074E-02) number of electron 674.0000009 magnetization 29.1630576 augmentation part 199.9826744 magnetization 22.2294117 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.030631 electrons x Angstroem Tr[quadrupol] -14417.585611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.080774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63617E+00 rms(broyden)= 0.63617E+00 rms(prec ) = 0.76771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 4.9907 4.1729 2.2968 1.3887 1.3887 0.8074 0.8074 0.6628 0.6628 0.6858 0.6858 0.4856 0.4051 0.4051 0.1234 0.3070 0.3070 0.2557 0.2557 0.2334 0.1867 0.1974 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57149102 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403102.28549029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99797709 PAW double counting = 61758.49164180 -60134.52285616 entropy T*S EENTRO = -0.02409621 eigenvalues EBANDS = -2338.05354544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94804657 eV energy without entropy = -408.92395035 energy(sigma->0) = -408.94001449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13673 total energy-change (2. order) : 0.4619794E+00 (-0.1052560E-01) number of electron 674.0000009 magnetization 31.4360898 augmentation part 200.0077983 magnetization 23.0954208 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.042475 electrons x Angstroem Tr[quadrupol] -14416.507033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 1.498678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62914E+00 rms(broyden)= 0.62914E+00 rms(prec ) = 0.76219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 5.8393 5.0848 2.3352 1.3924 1.3924 0.8786 0.8786 0.6594 0.6594 0.7189 0.7189 0.5536 0.4035 0.4035 0.1234 0.3201 0.3201 0.2664 0.2664 0.2333 0.2227 0.1867 0.1973 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15091766 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403089.97489448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.54209542 PAW double counting = 61790.27709895 -60166.39869154 entropy T*S EENTRO = -0.01904436 eigenvalues EBANDS = -2352.94038040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.48606715 eV energy without entropy = -408.46702279 energy(sigma->0) = -408.47971903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13013 total energy-change (2. order) : 0.2577529E+00 (-0.5833417E-02) number of electron 674.0000009 magnetization 32.3984855 augmentation part 200.0094790 magnetization 23.0823422 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.079035 electrons x Angstroem Tr[quadrupol] -14415.785010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000183 eV added-field ion interaction 2.788669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63894E+00 rms(broyden)= 0.63893E+00 rms(prec ) = 0.76963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 6.4189 5.0379 2.3496 1.3901 1.3901 0.8936 0.8936 0.6590 0.6590 0.7236 0.7236 0.5531 0.4034 0.4034 0.1234 0.3184 0.3184 0.2779 0.2646 0.2339 0.2280 0.1867 0.1973 0.1674 0.0950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44077846 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403082.53410669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.95019598 PAW double counting = 61806.00775006 -60182.16455512 entropy T*S EENTRO = -0.01267304 eigenvalues EBANDS = -2361.79253555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.22831429 eV energy without entropy = -408.21564125 energy(sigma->0) = -408.22408994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) : 0.1179415E+00 (-0.7958899E-03) number of electron 674.0000009 magnetization 19.5682934 augmentation part 200.0154470 magnetization 9.9461009 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.099490 electrons x Angstroem Tr[quadrupol] -14415.437212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000290 eV added-field ion interaction 3.510433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65147E+00 rms(broyden)= 0.65147E+00 rms(prec ) = 0.77979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 8.2846 2.3644 2.3644 2.2742 1.5082 1.5082 0.9023 0.9023 0.6625 0.6625 0.7362 0.6952 0.6952 0.4038 0.4038 0.3819 0.1234 0.3348 0.3017 0.2616 0.2467 0.2332 0.1973 0.1677 0.1866 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.16243613 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403078.25394213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12208402 PAW double counting = 61813.43281861 -60189.58774945 entropy T*S EENTRO = -0.01192685 eigenvalues EBANDS = -2366.85092478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.11037283 eV energy without entropy = -408.09844597 energy(sigma->0) = -408.10639721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17484 total energy-change (2. order) :-0.3538766E+01 (-0.1867663E+00) number of electron 674.0000009 magnetization 19.4632895 augmentation part 199.1515511 magnetization 15.5502050 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.438375 electrons x Angstroem Tr[quadrupol] -14422.749904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005622 eV added-field ion interaction -10.235874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10834E+01 rms(broyden)= 0.10815E+01 rms(prec ) = 0.12870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0188 8.2817 2.5864 2.5864 2.3294 1.4668 1.4668 0.8995 0.8995 0.6625 0.6625 0.7654 0.6832 0.6832 0.4042 0.4042 0.3808 0.3436 0.1234 0.2995 0.2624 0.2465 0.2332 0.1973 0.1868 0.1868 0.1677 0.0980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.41079655 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403183.15056768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.11670428 PAW double counting = 61648.84149806 -60024.84245351 entropy T*S EENTRO = -0.01097069 eigenvalues EBANDS = -2248.89097770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.64913909 eV energy without entropy = -411.63816839 energy(sigma->0) = -411.64548219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13856 total energy-change (2. order) : 0.7714839E+00 (-0.8279859E-02) number of electron 674.0000009 magnetization 6.1311821 augmentation part 199.9853192 magnetization 1.9324293 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.300173 electrons x Angstroem Tr[quadrupol] -14421.026412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002636 eV added-field ion interaction -8.800125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64231E+00 rms(broyden)= 0.64027E+00 rms(prec ) = 0.71978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 12.4366 3.2126 3.2126 2.1980 1.5166 1.5166 0.9146 0.9146 0.6633 0.6633 0.7740 0.7740 0.5176 0.4043 0.4043 0.4508 0.3801 0.1234 0.3184 0.2915 0.2636 0.2435 0.2332 0.1972 0.1867 0.1846 0.1683 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.84953125 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403143.20475806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.46094967 PAW double counting = 61610.39836348 -59986.17630229 entropy T*S EENTRO = -0.02128166 eigenvalues EBANDS = -2290.06098922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87765522 eV energy without entropy = -410.85637355 energy(sigma->0) = -410.87056133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17158 total energy-change (2. order) :-0.2749551E+01 (-0.9458069E-01) number of electron 674.0000009 magnetization 5.3810923 augmentation part 199.1707660 magnetization 4.7827637 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.716314 electrons x Angstroem Tr[quadrupol] -14427.804050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015011 eV added-field ion interaction -18.862837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83370E+00 rms(broyden)= 0.83203E+00 rms(prec ) = 0.98960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 12.6966 3.2926 3.2926 2.1694 1.4985 1.4985 0.8993 0.8993 0.7788 0.7788 0.6630 0.6630 0.4051 0.4051 0.4804 0.4390 0.4390 0.1234 0.3027 0.3027 0.2614 0.2466 0.2368 0.2368 0.1974 0.1676 0.1865 0.1861 0.1132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.77444405 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403233.70409779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21098230 PAW double counting = 61525.95342057 -59901.97763222 entropy T*S EENTRO = 0.02971638 eigenvalues EBANDS = -2189.79087100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62720610 eV energy without entropy = -413.65692248 energy(sigma->0) = -413.63711156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12417 total energy-change (2. order) :-0.1417617E+00 (-0.3171601E-02) number of electron 674.0000009 magnetization 4.8791379 augmentation part 199.8894148 magnetization 3.9400595 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.632513 electrons x Angstroem Tr[quadrupol] -14426.186546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011704 eV added-field ion interaction -39.302345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35980E+00 rms(broyden)= 0.35671E+00 rms(prec ) = 0.37740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1444 12.9443 3.2736 3.2736 2.1634 1.5069 1.5069 0.9033 0.9033 0.6630 0.6630 0.7500 0.7500 0.5539 0.4050 0.4050 0.4072 0.4072 0.2648 0.2648 0.1234 0.2958 0.2946 0.2624 0.2442 0.2331 0.1972 0.1867 0.1679 0.1831 0.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.33824301 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403215.00284421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70565407 PAW double counting = 61544.57653572 -59920.83832848 entropy T*S EENTRO = 0.00402086 eigenvalues EBANDS = -2187.42908039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76896781 eV energy without entropy = -413.77298867 energy(sigma->0) = -413.77030809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.7681930E+00 (-0.1853950E-02) number of electron 674.0000009 magnetization 4.8844436 augmentation part 199.5147817 magnetization 3.5161645 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.668166 electrons x Angstroem Tr[quadrupol] -14426.198934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013061 eV added-field ion interaction -53.479140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57843E+00 rms(broyden)= 0.57759E+00 rms(prec ) = 0.65572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1111 12.9701 3.2679 3.2679 2.1619 1.5065 1.5065 0.9057 0.9057 0.6630 0.6630 0.7481 0.7481 0.5591 0.4049 0.4049 0.4032 0.4032 0.3020 0.3020 0.0347 0.1234 0.2979 0.2902 0.2624 0.2442 0.2332 0.1973 0.1867 0.1834 0.1679 0.1296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.16009138 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403224.77152569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03493213 PAW double counting = 61556.42024568 -59932.83226116 entropy T*S EENTRO = 0.01460760 eigenvalues EBANDS = -2163.44008234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53716079 eV energy without entropy = -414.55176839 energy(sigma->0) = -414.54202999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10508 total energy-change (2. order) : 0.1819103E+00 (-0.3257110E-03) number of electron 674.0000009 magnetization 4.5454218 augmentation part 199.5378516 magnetization 3.1144514 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.652210 electrons x Angstroem Tr[quadrupol] -14425.877910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012445 eV added-field ion interaction -58.039895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57291E+00 rms(broyden)= 0.57286E+00 rms(prec ) = 0.64207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 14.3038 3.2639 3.2639 2.1489 1.5310 1.5310 0.8452 0.8452 0.8742 0.8742 0.6637 0.6637 0.6332 0.6045 0.6045 0.5309 0.4041 0.4041 0.3492 0.3492 0.0143 0.1234 0.2905 0.2668 0.2430 0.2349 0.2296 0.1973 0.1867 0.1678 0.1831 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.59995271 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403224.69146045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19866018 PAW double counting = 61556.43306759 -59932.84397848 entropy T*S EENTRO = 0.01577936 eigenvalues EBANDS = -2158.94410297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35525045 eV energy without entropy = -414.37102982 energy(sigma->0) = -414.36051024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15448 total energy-change (2. order) :-0.2899014E+00 (-0.6782440E-02) number of electron 674.0000009 magnetization 5.1110083 augmentation part 199.9113151 magnetization 4.3512745 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.598177 electrons x Angstroem Tr[quadrupol] -14426.245938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010468 eV added-field ion interaction -55.016282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37518E+00 rms(broyden)= 0.37378E+00 rms(prec ) = 0.44105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 15.5382 3.3253 3.3253 1.9377 1.7158 1.7158 1.1382 1.1382 0.9125 0.9125 0.6640 0.6640 0.6240 0.6240 0.5737 0.5737 0.4033 0.4033 0.3413 0.3413 0.0145 0.1234 0.2976 0.2581 0.2441 0.2441 0.2473 0.2329 0.1972 0.1867 0.1678 0.1830 0.1197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.62554250 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403213.80883341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80007767 PAW double counting = 61571.36942327 -59948.17399202 entropy T*S EENTRO = 0.00277661 eigenvalues EBANDS = -2172.33697809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64515185 eV energy without entropy = -414.64792846 energy(sigma->0) = -414.64607739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15382 total energy-change (2. order) :-0.5751679E+00 (-0.6048829E-02) number of electron 674.0000009 magnetization 4.6812756 augmentation part 200.0741622 magnetization 3.9990945 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.584692 electrons x Angstroem Tr[quadrupol] -14426.196825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010001 eV added-field ion interaction -53.776013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35655E+00 rms(broyden)= 0.35610E+00 rms(prec ) = 0.45528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2129 16.6535 3.3408 3.3408 2.0528 2.0528 1.5078 1.1860 1.1860 0.9768 0.9768 0.6639 0.6639 0.6313 0.6313 0.5424 0.5424 0.4025 0.4025 0.3371 0.3371 0.3292 0.0145 0.1234 0.2844 0.2844 0.2584 0.2438 0.2334 0.1973 0.1678 0.1869 0.1871 0.1795 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.86627807 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403197.26320840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12432274 PAW double counting = 61619.90590852 -59997.53196428 entropy T*S EENTRO = 0.00835943 eigenvalues EBANDS = -2189.20684747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22031978 eV energy without entropy = -415.22867921 energy(sigma->0) = -415.22310626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14429 total energy-change (2. order) :-0.1613055E+00 (-0.3693411E-02) number of electron 674.0000009 magnetization 2.7827706 augmentation part 200.0666508 magnetization 2.1419471 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.661227 electrons x Angstroem Tr[quadrupol] -14426.439163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012791 eV added-field ion interaction -60.815213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24128E+00 rms(broyden)= 0.24127E+00 rms(prec ) = 0.30776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 18.7343 3.3432 3.3432 2.1306 2.1306 1.4061 1.2106 1.2106 1.0602 1.0602 0.6652 0.6652 0.6628 0.6628 0.6488 0.4675 0.4675 0.3988 0.3988 0.3964 0.3964 0.3318 0.0145 0.1234 0.2909 0.2678 0.2436 0.2377 0.2322 0.1973 0.1867 0.1835 0.1678 0.1646 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.82428855 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403193.94515701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78565569 PAW double counting = 61655.34557769 -60033.63511971 entropy T*S EENTRO = 0.00539954 eigenvalues EBANDS = -2184.63910161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38162525 eV energy without entropy = -415.38702478 energy(sigma->0) = -415.38342509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13882 total energy-change (2. order) :-0.3689156E+00 (-0.3000519E-02) number of electron 674.0000009 magnetization 2.0239170 augmentation part 199.8968243 magnetization 1.3457944 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.745319 electrons x Angstroem Tr[quadrupol] -14426.954897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016251 eV added-field ion interaction -66.325612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29040E+00 rms(broyden)= 0.28966E+00 rms(prec ) = 0.34401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 19.6023 3.3400 3.3400 2.0819 2.0819 1.4514 1.2808 1.2808 1.1009 1.1009 0.6655 0.6655 0.6959 0.6959 0.7105 0.5040 0.5040 0.4604 0.4021 0.4021 0.0145 0.3417 0.3417 0.1234 0.2975 0.2975 0.2677 0.2328 0.2424 0.2424 0.1973 0.1867 0.1835 0.1678 0.1641 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.31042890 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403194.28462363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36214645 PAW double counting = 61636.86645081 -60015.16703363 entropy T*S EENTRO = 0.00052080 eigenvalues EBANDS = -2178.71526212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75054082 eV energy without entropy = -415.75106161 energy(sigma->0) = -415.75071442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12660 total energy-change (2. order) :-0.1107655E+00 (-0.1481240E-02) number of electron 674.0000009 magnetization 1.7024137 augmentation part 200.1307244 magnetization 1.6343917 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.710027 electrons x Angstroem Tr[quadrupol] -14426.751782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014749 eV added-field ion interaction -61.066494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24802E+00 rms(broyden)= 0.24719E+00 rms(prec ) = 0.32072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 20.0510 3.3175 3.3175 2.1959 2.1959 1.4686 1.3406 1.3406 1.0596 1.0596 0.7492 0.7492 0.6652 0.6652 0.6988 0.5534 0.5534 0.5293 0.4026 0.4026 0.0145 0.3202 0.3202 0.1234 0.3186 0.3186 0.2944 0.2652 0.2436 0.2359 0.2316 0.1973 0.1867 0.1835 0.1678 0.1637 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.57105007 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403177.39001579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20974067 PAW double counting = 61625.68296080 -60003.92236377 entropy T*S EENTRO = 0.00168114 eigenvalues EBANDS = -2200.89119103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86130630 eV energy without entropy = -415.86298744 energy(sigma->0) = -415.86186668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12222 total energy-change (2. order) :-0.4060367E-03 (-0.1278010E-02) number of electron 674.0000009 magnetization 1.5318868 augmentation part 200.1443817 magnetization 1.5278766 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.704951 electrons x Angstroem Tr[quadrupol] -14426.392994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014539 eV added-field ion interaction -58.526622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20439E+00 rms(broyden)= 0.20435E+00 rms(prec ) = 0.25805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 20.3167 3.3035 3.3035 2.3222 2.3222 1.4784 1.3928 1.3928 1.0514 1.0514 0.8561 0.8561 0.6643 0.6643 0.5976 0.5976 0.5820 0.5820 0.4006 0.4006 0.3677 0.3677 0.3707 0.3331 0.0145 0.1234 0.2926 0.2666 0.2460 0.2460 0.2432 0.2329 0.1972 0.1867 0.1835 0.1678 0.1638 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.11113147 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403159.85181620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10417857 PAW double counting = 61629.91211419 -60008.24032423 entropy T*S EENTRO = 0.00131134 eigenvalues EBANDS = -2220.77513906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86171233 eV energy without entropy = -415.86302367 energy(sigma->0) = -415.86214944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12589 total energy-change (2. order) :-0.1188704E+00 (-0.1404369E-02) number of electron 674.0000009 magnetization 1.2738270 augmentation part 200.1539127 magnetization 1.2913234 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.703497 electrons x Angstroem Tr[quadrupol] -14425.767698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014479 eV added-field ion interaction -56.306973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14421E+00 rms(broyden)= 0.14421E+00 rms(prec ) = 0.16020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 20.7218 3.2733 3.2733 2.4425 2.4425 1.4313 1.4313 1.4484 1.0691 1.0691 0.9617 0.9617 0.6645 0.6645 0.6396 0.6396 0.5629 0.5629 0.3994 0.3994 0.4094 0.3719 0.3719 0.3470 0.0145 0.1234 0.2966 0.2912 0.2669 0.2433 0.2377 0.2323 0.2155 0.1972 0.1867 0.1835 0.1678 0.1637 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.33084067 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403137.61089281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84265413 PAW double counting = 61638.77496232 -60017.20953138 entropy T*S EENTRO = 0.00045538 eigenvalues EBANDS = -2244.98590260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98058269 eV energy without entropy = -415.98103807 energy(sigma->0) = -415.98073449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11741 total energy-change (2. order) :-0.2600887E+00 (-0.7154055E-03) number of electron 674.0000009 magnetization 1.1081988 augmentation part 200.1603898 magnetization 1.1542034 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.705168 electrons x Angstroem Tr[quadrupol] -14425.476565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014548 eV added-field ion interaction -52.232774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12161E+00 rms(broyden)= 0.12161E+00 rms(prec ) = 0.12564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2616 21.0103 3.2458 3.2458 2.5386 2.5386 1.4615 1.4615 1.3276 1.0618 1.0618 1.0840 1.0840 0.6648 0.6648 0.6626 0.6626 0.5799 0.5799 0.3969 0.3969 0.4048 0.4048 0.3771 0.3771 0.0145 0.3201 0.1234 0.2893 0.2678 0.2460 0.2460 0.2412 0.2331 0.1973 0.1867 0.1835 0.1678 0.1639 0.1708 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.40497120 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403122.68349358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48492989 PAW double counting = 61642.47187423 -60020.96632289 entropy T*S EENTRO = 0.00094571 eigenvalues EBANDS = -2263.83040762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24067143 eV energy without entropy = -416.24161714 energy(sigma->0) = -416.24098667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) :-0.1594069E+00 (-0.3800625E-03) number of electron 674.0000009 magnetization 0.9582596 augmentation part 200.1682096 magnetization 1.0106473 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.687895 electrons x Angstroem Tr[quadrupol] -14425.101654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013844 eV added-field ion interaction -48.900894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11435E+00 rms(broyden)= 0.11434E+00 rms(prec ) = 0.12236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 21.3535 3.2173 3.2173 2.7292 2.7292 1.5025 1.5025 1.2779 1.2779 1.0606 1.0606 1.0608 0.6649 0.6649 0.7261 0.7261 0.5870 0.5870 0.5156 0.5156 0.3994 0.3994 0.3657 0.3657 0.0145 0.3498 0.1234 0.3100 0.2914 0.2679 0.2329 0.2429 0.2429 0.2416 0.1973 0.1867 0.1835 0.1194 0.1678 0.1637 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.73755489 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403109.64006158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26029131 PAW double counting = 61643.81478765 -60022.34277260 entropy T*S EENTRO = 0.00046217 eigenvalues EBANDS = -2280.10717176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40007831 eV energy without entropy = -416.40054048 energy(sigma->0) = -416.40023237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11009 total energy-change (2. order) :-0.6675323E-01 (-0.3834974E-03) number of electron 674.0000009 magnetization 0.7815735 augmentation part 200.1811862 magnetization 0.8372790 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.665249 electrons x Angstroem Tr[quadrupol] -14424.631277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012947 eV added-field ion interaction -45.306185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11694E+00 rms(broyden)= 0.11694E+00 rms(prec ) = 0.13259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2698 21.5664 3.2173 3.2173 2.8484 2.8484 1.5824 1.5824 1.2724 1.2724 1.0912 1.0912 1.0924 0.7960 0.7960 0.6647 0.6647 0.6235 0.6235 0.5325 0.5325 0.4000 0.4000 0.4057 0.3642 0.3642 0.0145 0.3363 0.1234 0.3101 0.2864 0.2686 0.2330 0.2417 0.2417 0.2423 0.1973 0.1867 0.1835 0.1194 0.1678 0.1637 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.33316078 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403094.84789530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10851356 PAW double counting = 61645.60145444 -60024.19818658 entropy T*S EENTRO = 0.00049914 eigenvalues EBANDS = -2298.34120920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46683155 eV energy without entropy = -416.46733069 energy(sigma->0) = -416.46699793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11038 total energy-change (2. order) :-0.1229588E-01 (-0.4279366E-03) number of electron 674.0000009 magnetization 0.6912570 augmentation part 200.1724554 magnetization 0.7239145 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.654800 electrons x Angstroem Tr[quadrupol] -14424.228613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012544 eV added-field ion interaction -42.640914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10339E+00 rms(broyden)= 0.10337E+00 rms(prec ) = 0.12575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 21.5880 3.2425 3.2425 3.3499 2.5224 1.8303 1.8303 1.7101 1.1209 1.1209 1.0175 1.0175 0.9402 0.9402 0.6647 0.6647 0.6876 0.6876 0.5667 0.5667 0.4561 0.3991 0.3991 0.3799 0.3799 0.3726 0.0145 0.1234 0.3186 0.2930 0.2930 0.2671 0.2329 0.2438 0.2408 0.2408 0.1973 0.1867 0.1835 0.1194 0.1678 0.1637 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.99883473 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403082.20219243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99207726 PAW double counting = 61646.29320805 -60024.95981380 entropy T*S EENTRO = 0.00057388 eigenvalues EBANDS = -2313.47864673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47912743 eV energy without entropy = -416.47970131 energy(sigma->0) = -416.47931872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11990 total energy-change (2. order) :-0.7338944E-01 (-0.7994910E-03) number of electron 674.0000009 magnetization 1.0032417 augmentation part 199.8353924 magnetization 0.2086876 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.634387 electrons x Angstroem Tr[quadrupol] -14423.819398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011774 eV added-field ion interaction -35.633244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42665E+00 rms(broyden)= 0.42480E+00 rms(prec ) = 0.48963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 21.4366 3.9006 3.2432 3.2432 2.3535 1.9145 1.9145 1.8691 1.1196 1.1196 1.0805 1.0443 1.0443 0.8448 0.6648 0.6648 0.6909 0.6909 0.5795 0.5406 0.5406 0.4011 0.4011 0.3680 0.3680 0.0145 0.3418 0.3418 0.1234 0.3038 0.2922 0.2922 0.2668 0.2328 0.2425 0.2425 0.2420 0.1973 0.1867 0.1835 0.1194 0.1678 0.1637 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.00727487 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403067.03232482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85369204 PAW double counting = 61644.64584191 -60023.29852791 entropy T*S EENTRO = 0.00735324 eigenvalues EBANDS = -2335.61265780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55251686 eV energy without entropy = -416.55987010 energy(sigma->0) = -416.55496794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12188 total energy-change (2. order) : 0.1380128E+00 (-0.6448562E-03) number of electron 674.0000009 magnetization 0.5658481 augmentation part 200.1292775 magnetization 0.3666642 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.569329 electrons x Angstroem Tr[quadrupol] -14423.049319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009483 eV added-field ion interaction -30.280303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84883E-01 rms(broyden)= 0.81000E-01 rms(prec ) = 0.94359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 21.9167 3.8754 3.1853 3.1853 2.2892 1.8181 1.8181 1.0689 1.0689 1.0425 0.8396 0.8396 0.6451 0.6451 0.6459 0.6459 0.5440 0.5440 0.0139 0.5196 0.5196 0.1165 0.1165 0.3697 0.3697 0.3095 0.3095 0.2937 0.2665 0.2665 0.1607 0.1640 0.1678 0.1835 0.1866 0.1972 0.2194 0.2325 0.2408 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.36250698 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403047.79162163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90463009 PAW double counting = 61649.33428715 -60027.99552604 entropy T*S EENTRO = -0.00228099 eigenvalues EBANDS = -2360.10333128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41450410 eV energy without entropy = -416.41222312 energy(sigma->0) = -416.41374377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11857 total energy-change (2. order) :-0.2147214E+00 (-0.5220143E-03) number of electron 674.0000009 magnetization 0.7135410 augmentation part 199.9392148 magnetization 0.1537052 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.593275 electrons x Angstroem Tr[quadrupol] -14423.295765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010297 eV added-field ion interaction -29.783794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28209E+00 rms(broyden)= 0.28162E+00 rms(prec ) = 0.32166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 21.8240 4.0866 3.1466 3.1466 2.4796 1.8413 1.8413 1.3314 1.0809 1.0809 0.8562 0.8562 0.7720 0.6489 0.6489 0.5893 0.5893 0.5473 0.5473 0.0139 0.4993 0.1182 0.1182 0.3870 0.3870 0.3444 0.3112 0.2994 0.2994 0.1578 0.1641 0.1678 0.1808 0.1857 0.1865 0.1974 0.2706 0.2344 0.2547 0.2422 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.85820101 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403052.38876835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73139145 PAW double counting = 61638.07151482 -60016.62248940 entropy T*S EENTRO = -0.00044641 eigenvalues EBANDS = -2356.15546025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62922551 eV energy without entropy = -416.62877910 energy(sigma->0) = -416.62907671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) : 0.2502195E-01 (-0.4152155E-03) number of electron 674.0000009 magnetization 0.7981050 augmentation part 200.1951475 magnetization 0.7780195 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.554360 electrons x Angstroem Tr[quadrupol] -14422.854511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008991 eV added-field ion interaction -24.522110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10075E+00 rms(broyden)= 0.97279E-01 rms(prec ) = 0.98499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 21.6885 4.4755 3.1344 3.1344 2.9105 1.7377 1.7377 1.4671 1.0756 1.0756 0.8595 0.8595 0.9529 0.6774 0.6774 0.5495 0.5495 0.5688 0.5688 0.5499 0.0140 0.4699 0.1156 0.1156 0.4000 0.3680 0.3348 0.3111 0.2945 0.2945 0.2628 0.2512 0.2344 0.2428 0.2428 0.1974 0.1870 0.1846 0.1812 0.1597 0.1639 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.12119201 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403040.80277319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75307506 PAW double counting = 61640.01695559 -60018.52731987 entropy T*S EENTRO = 0.00228048 eigenvalues EBANDS = -2373.04444526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60420357 eV energy without entropy = -416.60648405 energy(sigma->0) = -416.60496373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.1272077E+00 (-0.2695189E-03) number of electron 674.0000009 magnetization 0.7364997 augmentation part 200.1900939 magnetization 0.6735069 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.544102 electrons x Angstroem Tr[quadrupol] -14422.660883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008661 eV added-field ion interaction -19.198163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94309E-01 rms(broyden)= 0.94177E-01 rms(prec ) = 0.94809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 21.7031 5.3756 3.1276 3.1276 3.1590 1.7222 1.7222 1.5489 1.1987 1.0697 1.0697 0.8462 0.8462 0.7533 0.7533 0.5979 0.5979 0.5374 0.5374 0.0141 0.5454 0.4918 0.1142 0.1142 0.4424 0.3927 0.3592 0.3182 0.3145 0.2943 0.2943 0.1630 0.1630 0.1678 0.1835 0.1857 0.1921 0.1975 0.2663 0.2345 0.2413 0.2440 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.44546857 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403034.76248436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63244504 PAW double counting = 61642.75133420 -60021.24609577 entropy T*S EENTRO = 0.00208141 eigenvalues EBANDS = -2384.43099195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73141125 eV energy without entropy = -416.73349266 energy(sigma->0) = -416.73210505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11524 total energy-change (2. order) :-0.2678930E-01 (-0.2271699E-03) number of electron 674.0000009 magnetization 0.4811606 augmentation part 200.1828738 magnetization 0.4028277 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.538055 electrons x Angstroem Tr[quadrupol] -14422.354672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008470 eV added-field ion interaction -17.379444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90751E-01 rms(broyden)= 0.90750E-01 rms(prec ) = 0.92668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 21.9129 6.7589 3.1528 3.1528 3.1798 1.7249 1.7249 1.8426 1.1602 1.0667 1.0667 0.8362 0.8362 0.8467 0.8467 0.6264 0.6264 0.5368 0.5368 0.5693 0.5693 0.0142 0.4759 0.1130 0.1130 0.3980 0.3880 0.3627 0.3112 0.3112 0.2940 0.2940 0.1634 0.1634 0.1678 0.1833 0.1853 0.1917 0.1975 0.2622 0.2340 0.2435 0.2435 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.26437923 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403029.20405207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60269129 PAW double counting = 61648.27073954 -60026.78347638 entropy T*S EENTRO = 0.00159784 eigenvalues EBANDS = -2391.78691161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75820055 eV energy without entropy = -416.75979839 energy(sigma->0) = -416.75873316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11566 total energy-change (2. order) :-0.6128433E-01 (-0.1884554E-03) number of electron 674.0000009 magnetization 0.2241022 augmentation part 200.1916104 magnetization 0.2024536 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.537593 electrons x Angstroem Tr[quadrupol] -14420.892304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008455 eV added-field ion interaction -39.820293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10011E+00 rms(broyden)= 0.10010E+00 rms(prec ) = 0.10306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 18.6241 5.5861 2.9317 2.9317 2.6363 1.9927 1.6953 1.1846 1.1108 1.1108 0.8872 0.8872 0.7112 0.7112 0.0140 0.5814 0.5814 0.0506 0.5579 0.4955 0.4955 0.4674 0.4674 0.0804 0.3828 0.3678 0.3465 0.1656 0.1656 0.1675 0.1835 0.1973 0.2165 0.3028 0.3028 0.2948 0.2647 0.2453 0.2453 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.82354439 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.73521791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53835279 PAW double counting = 61652.69034400 -60031.22975089 entropy T*S EENTRO = 0.00204635 eigenvalues EBANDS = -2374.78563524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81948488 eV energy without entropy = -416.82153124 energy(sigma->0) = -416.82016700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10993 total energy-change (2. order) :-0.4503992E-01 (-0.8101467E-04) number of electron 674.0000009 magnetization 0.3015120 augmentation part 200.1826267 magnetization 0.3080417 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.552497 electrons x Angstroem Tr[quadrupol] -14420.336789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008930 eV added-field ion interaction -50.814921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92789E-01 rms(broyden)= 0.92783E-01 rms(prec ) = 0.98735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 18.6790 6.0835 3.0099 3.0099 2.6012 2.2074 1.6579 1.2525 1.1151 1.1151 0.9186 0.9186 0.7141 0.7141 0.5814 0.5814 0.0144 0.5280 0.5280 0.5258 0.5258 0.0512 0.4492 0.4492 0.0819 0.3826 0.3622 0.3239 0.1656 0.1656 0.1675 0.1835 0.1973 0.2153 0.3015 0.3015 0.2423 0.2465 0.2465 0.2721 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.82844107 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403022.59864410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48706825 PAW double counting = 61651.70420822 -60030.25188574 entropy T*S EENTRO = 0.00123280 eigenvalues EBANDS = -2364.91177693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86452480 eV energy without entropy = -416.86575761 energy(sigma->0) = -416.86493574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10881 total energy-change (2. order) :-0.3637511E-01 (-0.5080789E-04) number of electron 674.0000009 magnetization 0.2993852 augmentation part 200.1816887 magnetization 0.2903448 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.544010 electrons x Angstroem Tr[quadrupol] -14421.151607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008658 eV added-field ion interaction -32.179947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92675E-01 rms(broyden)= 0.92675E-01 rms(prec ) = 0.95864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2996 18.9800 6.9679 2.9980 2.9980 2.6146 2.2244 1.7597 1.2581 1.1476 1.1476 0.9291 0.9291 0.8143 0.8143 0.7029 0.0137 0.5806 0.5806 0.5583 0.5583 0.0461 0.5067 0.5067 0.4617 0.0792 0.3779 0.3779 0.3621 0.3206 0.3024 0.3024 0.1655 0.1655 0.1675 0.1835 0.1974 0.2153 0.2724 0.2654 0.2435 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.46368789 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403021.31645335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45502175 PAW double counting = 61653.76679733 -60032.31682300 entropy T*S EENTRO = 0.00133094 eigenvalues EBANDS = -2384.83129310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90089992 eV energy without entropy = -416.90223086 energy(sigma->0) = -416.90134357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11142 total energy-change (2. order) :-0.3948034E-01 (-0.4248234E-04) number of electron 674.0000009 magnetization 0.2671919 augmentation part 200.1573769 magnetization 0.2032772 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.555431 electrons x Angstroem Tr[quadrupol] -14420.484196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009025 eV added-field ion interaction -44.455974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80101E-01 rms(broyden)= 0.80054E-01 rms(prec ) = 0.90876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 19.3199 7.3998 3.0015 3.0015 2.6170 2.2654 1.8237 1.3337 1.1661 1.1661 0.9293 0.9293 0.9608 0.8127 0.7417 0.5861 0.5861 0.0140 0.5567 0.5567 0.5007 0.5007 0.0462 0.4661 0.0739 0.4071 0.3872 0.3693 0.3480 0.1656 0.1656 0.1675 0.1836 0.1974 0.3038 0.3038 0.3012 0.2154 0.2424 0.2445 0.2445 0.2632 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.18729297 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403021.01299183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42169627 PAW double counting = 61653.93016840 -60032.47723959 entropy T*S EENTRO = -0.00034556 eigenvalues EBANDS = -2372.86579253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94038026 eV energy without entropy = -416.94003470 energy(sigma->0) = -416.94026507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.2457463E-01 (-0.2335046E-04) number of electron 674.0000009 magnetization 0.2361550 augmentation part 200.1462381 magnetization 0.1520131 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.561134 electrons x Angstroem Tr[quadrupol] -14420.201224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009212 eV added-field ion interaction -49.935049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76434E-01 rms(broyden)= 0.76412E-01 rms(prec ) = 0.90875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 19.7572 7.9078 3.0380 3.0380 2.6302 2.6302 1.8540 1.6268 1.1179 1.1179 0.9295 0.9295 0.9867 0.9867 0.7168 0.6197 0.6197 0.5823 0.5823 0.0145 0.5481 0.5481 0.0451 0.4995 0.0708 0.4574 0.3896 0.3675 0.3567 0.1656 0.1656 0.1675 0.1836 0.1974 0.3188 0.3023 0.3023 0.2154 0.2830 0.2623 0.2623 0.2463 0.2411 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.70803188 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403021.09957562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40102490 PAW double counting = 61653.39529708 -60031.93869783 entropy T*S EENTRO = -0.00096616 eigenvalues EBANDS = -2367.30690074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96495489 eV energy without entropy = -416.96398873 energy(sigma->0) = -416.96463284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9396 total energy-change (2. order) :-0.7984167E-02 (-0.1182275E-04) number of electron 674.0000009 magnetization 0.2070951 augmentation part 200.1488903 magnetization 0.1331934 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.563479 electrons x Angstroem Tr[quadrupol] -14420.132004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009289 eV added-field ion interaction -51.825008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74986E-01 rms(broyden)= 0.74986E-01 rms(prec ) = 0.85770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2447 13.9035 8.3934 2.7507 2.7507 2.6008 2.6008 2.1039 1.5709 1.0874 0.8725 0.8725 0.8298 0.7210 0.6133 0.6133 0.5969 0.5969 0.5464 0.5464 0.0127 0.4486 0.4486 0.0443 0.0687 0.3954 0.3954 0.3625 0.3216 0.1675 0.1655 0.1655 0.1834 0.2072 0.3032 0.2852 0.2637 0.2408 0.2408 0.2500 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.81799583 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403021.59874663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39566754 PAW double counting = 61652.40867707 -60030.94938731 entropy T*S EENTRO = -0.00081976 eigenvalues EBANDS = -2364.92315742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97293906 eV energy without entropy = -416.97211930 energy(sigma->0) = -416.97266581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8425 total energy-change (2. order) :-0.1973127E-02 (-0.4758961E-05) number of electron 674.0000009 magnetization 0.2160674 augmentation part 200.1387983 magnetization 0.1231281 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.566138 electrons x Angstroem Tr[quadrupol] -14420.145832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009377 eV added-field ion interaction -52.069543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71502E-01 rms(broyden)= 0.71491E-01 rms(prec ) = 0.84078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 13.8965 9.1580 2.7292 2.7292 2.6784 2.4777 2.2392 1.5655 0.8779 0.8779 1.0258 0.8381 0.8381 0.6167 0.6167 0.6271 0.5755 0.5755 0.5549 0.0117 0.4647 0.4647 0.0470 0.0662 0.4062 0.4062 0.3723 0.3529 0.3116 0.3071 0.1675 0.1655 0.1655 0.1834 0.2070 0.2821 0.2639 0.2499 0.2455 0.2405 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.57337246 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403022.11532929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39447487 PAW double counting = 61651.69503576 -60030.23655162 entropy T*S EENTRO = -0.00132709 eigenvalues EBANDS = -2364.16141889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97491219 eV energy without entropy = -416.97358510 energy(sigma->0) = -416.97446982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7836 total energy-change (2. order) :-0.2091710E-02 (-0.4012184E-05) number of electron 674.0000009 magnetization 0.2255069 augmentation part 200.1359131 magnetization 0.1234304 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.566765 electrons x Angstroem Tr[quadrupol] -14420.149248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009398 eV added-field ion interaction -52.127166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70923E-01 rms(broyden)= 0.70920E-01 rms(prec ) = 0.83659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 13.8935 9.4503 2.7030 2.7030 2.7258 2.3920 2.3920 1.6179 0.8953 0.8953 0.9493 0.9493 0.8447 0.8447 0.6140 0.6140 0.5979 0.5979 0.0114 0.5031 0.5031 0.0474 0.0665 0.4704 0.4468 0.3933 0.3933 0.3574 0.1655 0.1655 0.1675 0.1834 0.2071 0.3209 0.3071 0.3008 0.2407 0.2407 0.2496 0.2460 0.2663 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.51572864 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403022.32237642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39301479 PAW double counting = 61651.51606923 -60030.05913673 entropy T*S EENTRO = -0.00146234 eigenvalues EBANDS = -2363.89567267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97700390 eV energy without entropy = -416.97554156 energy(sigma->0) = -416.97651645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1380203E-02 (-0.2033278E-05) number of electron 674.0000009 magnetization 0.2384349 augmentation part 200.1339134 magnetization 0.1293434 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.567319 electrons x Angstroem Tr[quadrupol] -14420.153526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009416 eV added-field ion interaction -52.178167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71069E-01 rms(broyden)= 0.71068E-01 rms(prec ) = 0.84217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 13.9734 10.0728 2.7032 2.7032 2.8647 2.4072 2.4072 1.6315 1.2559 1.2559 0.8954 0.8954 0.8309 0.8309 0.6118 0.6118 0.0122 0.5901 0.5901 0.5455 0.5455 0.5436 0.0424 0.0723 0.4680 0.3990 0.3990 0.3658 0.3412 0.1655 0.1655 0.1673 0.1835 0.3160 0.2073 0.3056 0.2809 0.2181 0.2647 0.2411 0.2411 0.2495 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.46470924 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403022.51825499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39179107 PAW double counting = 61651.36799512 -60029.91298071 entropy T*S EENTRO = -0.00156032 eigenvalues EBANDS = -2363.64691511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97838410 eV energy without entropy = -416.97682378 energy(sigma->0) = -416.97786399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7231 total energy-change (2. order) :-0.6502766E-03 (-0.2837933E-05) number of electron 674.0000009 magnetization 0.2334392 augmentation part 200.1377985 magnetization 0.1308620 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.567516 electrons x Angstroem Tr[quadrupol] -14420.341789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009422 eV added-field ion interaction -48.809763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71747E-01 rms(broyden)= 0.71746E-01 rms(prec ) = 0.82992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 13.9816 10.1880 3.1277 2.7060 2.7060 2.4274 2.4274 1.9042 1.5774 1.1216 0.9003 0.9003 0.8450 0.8450 0.0120 0.6228 0.6228 0.6258 0.6258 0.5638 0.5638 0.5379 0.0433 0.0712 0.4698 0.4327 0.3935 0.3935 0.3547 0.1654 0.1654 0.1675 0.1833 0.1965 0.3355 0.2111 0.3066 0.3066 0.2789 0.2643 0.2505 0.2413 0.2413 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.83310677 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.04549037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39291842 PAW double counting = 61651.26995370 -60029.81863357 entropy T*S EENTRO = -0.00139891 eigenvalues EBANDS = -2366.48632202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97903438 eV energy without entropy = -416.97763546 energy(sigma->0) = -416.97856807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6945 total energy-change (2. order) :-0.1517901E-03 (-0.1912109E-05) number of electron 674.0000009 magnetization 0.2326001 augmentation part 200.1339030 magnetization 0.1218888 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.568810 electrons x Angstroem Tr[quadrupol] -14420.438394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009466 eV added-field ion interaction -47.223949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72216E-01 rms(broyden)= 0.72215E-01 rms(prec ) = 0.84750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 11.7027 7.4794 2.5395 2.5395 2.3517 2.3517 1.7949 1.2432 1.0773 0.9752 0.9752 0.7675 0.7675 0.7866 0.7220 0.7220 0.0150 0.5845 0.5741 0.5472 0.5010 0.5010 0.0308 0.0630 0.3860 0.3659 0.3439 0.1655 0.1655 0.1832 0.2016 0.2095 0.3244 0.3124 0.2959 0.2885 0.2591 0.2442 0.2442 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.41887805 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.40042120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39344412 PAW double counting = 61651.06088955 -60029.61218631 entropy T*S EENTRO = -0.00158311 eigenvalues EBANDS = -2367.71503888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97918617 eV energy without entropy = -416.97760306 energy(sigma->0) = -416.97865846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6694 total energy-change (2. order) :-0.2040437E-03 (-0.1389831E-05) number of electron 674.0000009 magnetization 0.2415644 augmentation part 200.1321880 magnetization 0.1277311 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.569535 electrons x Angstroem Tr[quadrupol] -14420.435028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009490 eV added-field ion interaction -47.284086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73313E-01 rms(broyden)= 0.73312E-01 rms(prec ) = 0.86866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 11.5034 7.2887 3.3479 3.3479 2.3743 2.3743 1.7777 1.3104 0.9972 0.9972 1.0992 0.7264 0.7264 0.7851 0.7272 0.7272 0.0246 0.6268 0.6268 0.0176 0.5430 0.5430 0.5234 0.0655 0.3724 0.3724 0.3506 0.3506 0.1654 0.1654 0.1833 0.2016 0.2105 0.3110 0.3110 0.2834 0.2886 0.2584 0.2441 0.2441 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.35871668 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.43542011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39382393 PAW double counting = 61650.96945152 -60029.52069824 entropy T*S EENTRO = -0.00166392 eigenvalues EBANDS = -2367.62043167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97939021 eV energy without entropy = -416.97772629 energy(sigma->0) = -416.97883557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6287 total energy-change (2. order) : 0.1577010E-03 (-0.1217558E-05) number of electron 674.0000009 magnetization 0.2411744 augmentation part 200.1339716 magnetization 0.1302773 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.569296 electrons x Angstroem Tr[quadrupol] -14420.694924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009482 eV added-field ion interaction -42.168546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74089E-01 rms(broyden)= 0.74088E-01 rms(prec ) = 0.86966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 11.3602 8.0382 3.4464 3.4464 2.3853 2.3853 1.7437 1.1045 1.1045 1.2789 1.2037 0.7670 0.7670 0.7209 0.7209 0.7282 0.6575 0.6575 0.0182 0.5378 0.5378 0.5177 0.0233 0.0662 0.3892 0.3892 0.3746 0.3656 0.1653 0.1653 0.1832 0.1995 0.2087 0.3254 0.3117 0.3067 0.2889 0.2352 0.2560 0.2560 0.2462 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.47426492 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.47930870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39469855 PAW double counting = 61650.92390487 -60029.47512243 entropy T*S EENTRO = -0.00158841 eigenvalues EBANDS = -2372.69291291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97923251 eV energy without entropy = -416.97764410 energy(sigma->0) = -416.97870304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5573 total energy-change (2. order) : 0.3889629E-03 (-0.7412905E-06) number of electron 674.0000009 magnetization 0.2408671 augmentation part 200.1337763 magnetization 0.1299274 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.569461 electrons x Angstroem Tr[quadrupol] -14420.779678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009487 eV added-field ion interaction -40.481696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74690E-01 rms(broyden)= 0.74690E-01 rms(prec ) = 0.87666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1812 10.6009 10.1653 3.0802 3.0802 2.3694 2.3694 1.4973 1.4973 1.6639 1.2037 1.2037 0.8124 0.8124 0.6922 0.6922 0.7209 0.0089 0.6447 0.6447 0.0394 0.5488 0.5488 0.5180 0.0734 0.4185 0.4185 0.3883 0.3728 0.1654 0.1654 0.1832 0.1999 0.3338 0.2135 0.3220 0.3133 0.3015 0.2872 0.2269 0.2606 0.2462 0.2416 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.16110973 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.47282045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39529166 PAW double counting = 61650.79302900 -60029.34384023 entropy T*S EENTRO = -0.00159956 eigenvalues EBANDS = -2374.38684530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97884355 eV energy without entropy = -416.97724399 energy(sigma->0) = -416.97831036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4217 total energy-change (2. order) : 0.1725760E-03 (-0.2243208E-06) number of electron 674.0000009 magnetization 0.2414528 augmentation part 200.1331329 magnetization 0.1292120 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.569506 electrons x Angstroem Tr[quadrupol] -14420.779159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009489 eV added-field ion interaction -40.484911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74875E-01 rms(broyden)= 0.74875E-01 rms(prec ) = 0.88014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 11.6382 11.6382 2.5892 2.5892 2.2102 2.2102 2.3975 2.3975 1.6185 1.2232 1.1640 0.8054 0.8054 0.7937 0.6963 0.6963 0.0061 0.6098 0.6098 0.6074 0.5236 0.5236 0.5312 0.5189 0.0474 0.0781 0.3877 0.3877 0.3529 0.1652 0.1652 0.1839 0.1839 0.1986 0.2192 0.3257 0.3171 0.2602 0.2412 0.2447 0.2447 0.3070 0.2798 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.15789273 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.45944284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39542099 PAW double counting = 61650.75257738 -60029.30334214 entropy T*S EENTRO = -0.00162802 eigenvalues EBANDS = -2374.39698068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97867097 eV energy without entropy = -416.97704295 energy(sigma->0) = -416.97812830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5067 total energy-change (2. order) : 0.2582680E-03 (-0.3859771E-06) number of electron 674.0000009 magnetization 0.2420517 augmentation part 200.1324302 magnetization 0.1282386 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.569431 electrons x Angstroem Tr[quadrupol] -14420.777074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009486 eV added-field ion interaction -40.479557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75323E-01 rms(broyden)= 0.75323E-01 rms(prec ) = 0.88691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 14.0053 10.5455 4.5528 2.5139 2.1301 2.1301 1.6943 1.6943 1.0050 1.0050 0.9985 0.8221 0.7720 0.0084 0.7073 0.5371 0.5371 0.6079 0.6079 0.0412 0.4426 0.4426 0.5031 0.0734 0.3991 0.3837 0.3837 0.3346 0.1659 0.1659 0.1700 0.1953 0.3114 0.3015 0.2865 0.2311 0.2311 0.2414 0.2550 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.16324961 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.40514185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39557629 PAW double counting = 61650.70658868 -60029.25719655 entropy T*S EENTRO = -0.00166201 eigenvalues EBANDS = -2374.45665848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97841270 eV energy without entropy = -416.97675069 energy(sigma->0) = -416.97785870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6292 total energy-change (2. order) : 0.7817443E-03 (-0.1529083E-05) number of electron 674.0000009 magnetization 0.2485254 augmentation part 200.1313259 magnetization 0.1323500 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.568886 electrons x Angstroem Tr[quadrupol] -14420.939972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009468 eV added-field ion interaction -37.046127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76368E-01 rms(broyden)= 0.76368E-01 rms(prec ) = 0.90048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 14.7695 10.5190 4.6397 2.5136 2.1913 2.1913 1.6314 1.6314 1.2119 1.2119 0.9612 0.8869 0.5789 0.5789 0.7322 0.7322 0.0079 0.6203 0.6203 0.5697 0.0464 0.0738 0.4425 0.4310 0.4034 0.4034 0.3968 0.1724 0.1653 0.1653 0.1966 0.3308 0.2166 0.3081 0.3052 0.2954 0.2383 0.2383 0.2714 0.2604 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.59669765 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.19957667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39579302 PAW double counting = 61650.62032302 -60029.17060463 entropy T*S EENTRO = -0.00171680 eigenvalues EBANDS = -2378.09537815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97763096 eV energy without entropy = -416.97591415 energy(sigma->0) = -416.97705869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5288 total energy-change (2. order) : 0.4552736E-03 (-0.8330126E-06) number of electron 674.0000009 magnetization 0.2503483 augmentation part 200.1322483 magnetization 0.1354223 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.568232 electrons x Angstroem Tr[quadrupol] -14420.849828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009446 eV added-field ion interaction -38.698948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77233E-01 rms(broyden)= 0.77233E-01 rms(prec ) = 0.90593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 15.9787 10.8459 4.5333 2.5866 2.2716 2.2716 1.6335 1.5320 1.5320 1.0350 0.9578 0.9578 0.7870 0.6369 0.6369 0.7166 0.0053 0.6219 0.6219 0.5687 0.0604 0.0755 0.4814 0.3955 0.3955 0.4364 0.4033 0.3930 0.3435 0.1647 0.1647 0.1717 0.2015 0.1981 0.3167 0.3036 0.2873 0.2380 0.2380 0.2565 0.2633 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.94389817 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.05593225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39616744 PAW double counting = 61650.64869329 -60029.19896436 entropy T*S EENTRO = -0.00168415 eigenvalues EBANDS = -2376.58618544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97717568 eV energy without entropy = -416.97549154 energy(sigma->0) = -416.97661430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4824 total energy-change (2. order) : 0.4380006E-03 (-0.4773306E-06) number of electron 674.0000009 magnetization 0.2519146 augmentation part 200.1316864 magnetization 0.1355375 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.567907 electrons x Angstroem Tr[quadrupol] -14420.845422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009435 eV added-field ion interaction -38.676835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77780E-01 rms(broyden)= 0.77780E-01 rms(prec ) = 0.91327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 16.6530 10.8578 4.6005 2.7120 2.3062 2.3062 1.6425 1.5986 1.5986 1.2003 0.9767 0.0882 0.8543 0.7875 0.5783 0.5783 0.6927 0.0075 0.6178 0.6178 0.6107 0.5425 0.0705 0.4281 0.4281 0.4446 0.3989 0.3950 0.3564 0.1669 0.1669 0.1653 0.1848 0.1998 0.3244 0.3036 0.2909 0.2769 0.2360 0.2360 0.2557 0.2496 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.96602217 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403022.94042549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39640268 PAW double counting = 61650.64529327 -60029.19557256 entropy T*S EENTRO = -0.00171127 eigenvalues EBANDS = -2376.72357809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97673768 eV energy without entropy = -416.97502641 energy(sigma->0) = -416.97616726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3975 total energy-change (2. order) : 0.2248872E-03 (-0.2190865E-06) number of electron 674.0000009 magnetization 0.2476269 augmentation part 200.1314505 magnetization 0.1305184 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.567653 electrons x Angstroem Tr[quadrupol] -14420.842473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009427 eV added-field ion interaction -38.659489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78107E-01 rms(broyden)= 0.78107E-01 rms(prec ) = 0.91725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 16.5503 11.0883 4.7655 2.7245 2.3395 2.3395 1.7344 1.7344 1.6836 1.2401 0.9924 0.7070 0.7070 0.8260 0.7723 0.6939 0.0127 0.6173 0.6173 0.5951 0.5403 0.5403 0.0438 0.0715 0.4386 0.4146 0.4038 0.3918 0.3655 0.2948 0.2948 0.1692 0.1651 0.1651 0.3213 0.1928 0.2001 0.3033 0.2871 0.2386 0.2386 0.2558 0.2667 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.98337675 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403022.86151394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39650888 PAW double counting = 61650.64839423 -60029.19863061 entropy T*S EENTRO = -0.00172307 eigenvalues EBANDS = -2376.81975665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97651280 eV energy without entropy = -416.97478973 energy(sigma->0) = -416.97593844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4068 total energy-change (2. order) :-0.8176755E-03 (-0.7336730E-06) number of electron 674.0000009 magnetization 0.2173773 augmentation part 200.1320030 magnetization 0.1020243 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.568333 electrons x Angstroem Tr[quadrupol] -14421.021384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009450 eV added-field ion interaction -35.314442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77085E-01 rms(broyden)= 0.77085E-01 rms(prec ) = 0.90537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0604 10.4574 6.2866 2.5207 2.5373 2.5373 1.8417 1.7077 1.5070 1.1346 0.9814 0.9325 0.7917 0.5639 0.5639 0.0484 0.0049 0.6695 0.6422 0.5898 0.5774 0.0590 0.4410 0.4410 0.3791 0.3791 0.3774 0.3322 0.3322 0.1653 0.1672 0.1715 0.1901 0.1990 0.3024 0.2911 0.2911 0.2639 0.2527 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.32840130 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.07961380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39591689 PAW double counting = 61650.65429819 -60029.20455411 entropy T*S EENTRO = -0.00169437 eigenvalues EBANDS = -2379.94691617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97733047 eV energy without entropy = -416.97563610 energy(sigma->0) = -416.97676568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7717 total energy-change (2. order) :-0.2810779E-02 (-0.1349932E-04) number of electron 674.0000009 magnetization 0.1968162 augmentation part 200.1304690 magnetization 0.0825096 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.571813 electrons x Angstroem Tr[quadrupol] -14421.139166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009566 eV added-field ion interaction -33.824601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73441E-01 rms(broyden)= 0.73441E-01 rms(prec ) = 0.87609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0478 10.6527 6.5873 2.6078 2.6078 2.2931 1.8605 1.7091 1.5319 1.1392 0.9781 0.9458 0.1098 0.7931 0.0532 0.4903 0.4903 0.6719 0.6465 0.5817 0.5817 0.0730 0.0730 0.4434 0.4434 0.3451 0.3451 0.3716 0.3716 0.3772 0.1628 0.1663 0.1677 0.1767 0.1987 0.2434 0.2434 0.2541 0.2665 0.3064 0.3064 0.2935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.81812599 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403023.90031469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39370803 PAW double counting = 61650.61765472 -60029.16801343 entropy T*S EENTRO = -0.00172850 eigenvalues EBANDS = -2380.61640499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98014125 eV energy without entropy = -416.97841275 energy(sigma->0) = -416.97956508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8199 total energy-change (2. order) :-0.3973350E-02 (-0.2379163E-04) number of electron 674.0000009 magnetization 0.1665552 augmentation part 200.1343545 magnetization 0.0638642 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.575244 electrons x Angstroem Tr[quadrupol] -14421.182359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009681 eV added-field ion interaction -34.027517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68633E-01 rms(broyden)= 0.68631E-01 rms(prec ) = 0.81651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 10.1362 6.0635 2.5664 2.6615 2.6615 2.1754 1.8613 1.7086 1.5561 1.1746 0.9773 0.9544 0.7950 0.0237 0.6978 0.6260 0.6260 0.6463 0.0322 0.0539 0.5519 0.5519 0.4481 0.4481 0.3328 0.3328 0.1658 0.1661 0.1730 0.3933 0.3734 0.3781 0.1992 0.2144 0.2343 0.2428 0.2547 0.3100 0.3100 0.2685 0.2808 0.3047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.61509429 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403025.02881402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39089925 PAW double counting = 61650.69013269 -60029.24047329 entropy T*S EENTRO = -0.00152998 eigenvalues EBANDS = -2379.28625516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98411460 eV energy without entropy = -416.98258462 energy(sigma->0) = -416.98360461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9388 total energy-change (2. order) :-0.4806655E-02 (-0.5191175E-04) number of electron 674.0000009 magnetization 0.1402766 augmentation part 200.1392628 magnetization 0.0528095 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.580904 electrons x Angstroem Tr[quadrupol] -14421.342058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009872 eV added-field ion interaction -32.629142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61411E-01 rms(broyden)= 0.61404E-01 rms(prec ) = 0.72869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 10.1623 5.8453 4.6952 2.6356 2.6356 2.3317 1.8323 1.7033 1.5537 1.1855 0.9588 0.9588 0.8428 0.0223 0.7206 0.6588 0.6588 0.6461 0.0350 0.0519 0.5545 0.5545 0.3164 0.3164 0.4519 0.4461 0.4461 0.1659 0.1659 0.1729 0.1774 0.2029 0.3796 0.3796 0.2394 0.2411 0.2547 0.3165 0.3165 0.2684 0.2802 0.3067 0.3045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.01327831 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403026.88947275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38788624 PAW double counting = 61650.74257382 -60029.29294045 entropy T*S EENTRO = -0.00124343 eigenvalues EBANDS = -2378.82583460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98892125 eV energy without entropy = -416.98767782 energy(sigma->0) = -416.98850678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8952 total energy-change (2. order) :-0.3531080E-02 (-0.3960284E-04) number of electron 674.0000009 magnetization 0.1196969 augmentation part 200.1439360 magnetization 0.0463972 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.585773 electrons x Angstroem Tr[quadrupol] -14421.405117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010038 eV added-field ion interaction -32.902607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55087E-01 rms(broyden)= 0.55080E-01 rms(prec ) = 0.64925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1292 10.1416 6.3483 5.7818 2.7562 2.5717 2.4237 1.7393 1.8313 1.5475 1.1794 0.9780 0.8975 0.8488 0.7397 0.7397 0.0163 0.6775 0.6469 0.5825 0.5825 0.0525 0.0525 0.4810 0.4311 0.4311 0.3510 0.3510 0.1658 0.1658 0.1731 0.1873 0.1873 0.3829 0.3829 0.3710 0.3355 0.2259 0.3076 0.3066 0.2895 0.2424 0.2692 0.2593 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.73964743 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403028.51502179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38575934 PAW double counting = 61650.75994113 -60029.30994398 entropy T*S EENTRO = -0.00095255 eigenvalues EBANDS = -2376.92871352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99245233 eV energy without entropy = -416.99149978 energy(sigma->0) = -416.99213482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8924 total energy-change (2. order) :-0.3148432E-02 (-0.3526104E-04) number of electron 674.0000009 magnetization -0.0749367 augmentation part 200.1458975 magnetization -0.1409995 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.590638 electrons x Angstroem Tr[quadrupol] -14421.465368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010206 eV added-field ion interaction -33.175891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49275E-01 rms(broyden)= 0.49271E-01 rms(prec ) = 0.58451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9358 7.6861 4.3281 2.6569 2.1630 1.8016 1.8016 1.4379 1.3922 1.3922 1.0338 0.8651 0.8651 0.8292 0.6665 0.6665 0.6374 0.6374 0.0473 0.0616 0.5293 0.4503 0.4339 0.4339 0.3147 0.3147 0.3761 0.3844 0.3480 0.1652 0.1744 0.1761 0.2066 0.2284 0.3155 0.3044 0.2921 0.2416 0.2659 0.2548 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.46619597 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403030.09829489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38354517 PAW double counting = 61650.77265176 -60029.32225696 entropy T*S EENTRO = -0.00079211 eigenvalues EBANDS = -2375.07348133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99560077 eV energy without entropy = -416.99480866 energy(sigma->0) = -416.99533673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16263 total energy-change (2. order) :-0.9585922E-02 (-0.2282524E-02) number of electron 674.0000009 magnetization -0.0761611 augmentation part 200.1745914 magnetization -0.0766493 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.628164 electrons x Angstroem Tr[quadrupol] -14421.742714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011544 eV added-field ion interaction -39.032154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83445E-02 rms(broyden)= 0.70656E-02 rms(prec ) = 0.71504E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 7.6987 4.4038 2.6213 2.3227 1.8667 1.8667 1.4456 1.3155 1.1044 1.0441 0.9344 0.9344 0.8389 0.0924 0.7032 0.6339 0.5667 0.5667 0.5779 0.0505 0.0622 0.4510 0.4356 0.4356 0.3846 0.3756 0.3097 0.3097 0.1653 0.1745 0.1758 0.3411 0.2063 0.2260 0.3159 0.3055 0.2913 0.2412 0.2660 0.2552 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.60859445 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.22797296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37298034 PAW double counting = 61651.14893405 -60029.69751919 entropy T*S EENTRO = 0.00387572 eigenvalues EBANDS = -2357.09091071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00518669 eV energy without entropy = -417.00906241 energy(sigma->0) = -417.00647860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9252 total energy-change (2. order) :-0.2012861E-02 (-0.1917198E-04) number of electron 674.0000009 magnetization -0.0765323 augmentation part 200.1743880 magnetization -0.0776651 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.628305 electrons x Angstroem Tr[quadrupol] -14421.744998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011549 eV added-field ion interaction -39.040920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73604E-02 rms(broyden)= 0.73058E-02 rms(prec ) = 0.74112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 7.7005 4.4032 2.6377 2.3139 1.9212 1.8267 1.4196 1.3448 1.0715 1.0715 0.9298 0.9298 0.8624 0.7131 0.0543 0.0543 0.6380 0.5807 0.5807 0.0507 0.0670 0.5227 0.4504 0.4363 0.4363 0.3864 0.3754 0.3043 0.3043 0.1653 0.1752 0.1752 0.3432 0.2054 0.2246 0.3165 0.3055 0.2909 0.2413 0.2649 0.2550 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.59982292 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.25198429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37150828 PAW double counting = 61651.14600673 -60029.69473560 entropy T*S EENTRO = 0.00387688 eigenvalues EBANDS = -2357.05852608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00719955 eV energy without entropy = -417.01107643 energy(sigma->0) = -417.00849184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6761 total energy-change (2. order) :-0.2858096E-03 (-0.1426916E-05) number of electron 674.0000009 magnetization -0.0765763 augmentation part 200.1743448 magnetization -0.0778196 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.628422 electrons x Angstroem Tr[quadrupol] -14421.746365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011553 eV added-field ion interaction -39.048147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73681E-02 rms(broyden)= 0.73658E-02 rms(prec ) = 0.74715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8789 7.7400 4.3773 2.6006 2.3545 1.9303 1.8082 1.3884 1.3884 1.0290 1.0290 0.9592 0.9592 0.1887 0.8562 0.7124 0.6393 0.0316 0.0528 0.0909 0.0909 0.5754 0.5754 0.5080 0.4519 0.4347 0.4347 0.3833 0.3793 0.3036 0.3036 0.1654 0.1735 0.1776 0.3433 0.2061 0.2248 0.3169 0.3059 0.2897 0.2412 0.2645 0.2549 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.59259245 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.28404246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37140943 PAW double counting = 61651.11990058 -60029.66854159 entropy T*S EENTRO = 0.00388244 eigenvalues EBANDS = -2357.01951781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00748536 eV energy without entropy = -417.01136780 energy(sigma->0) = -417.00877951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5491 total energy-change (2. order) :-0.5597950E-04 (-0.2791892E-06) number of electron 674.0000009 magnetization -0.0743022 augmentation part 200.1742850 magnetization -0.0757566 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.628522 electrons x Angstroem Tr[quadrupol] -14421.747458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011557 eV added-field ion interaction -39.054360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74321E-02 rms(broyden)= 0.74319E-02 rms(prec ) = 0.75408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8738 7.7394 4.3723 2.6344 2.3957 1.9440 1.7968 1.3780 1.3780 0.9840 0.9840 0.9832 0.9832 0.8728 0.2218 0.2218 0.2476 0.2476 0.7072 0.0515 0.0647 0.6382 0.5753 0.5753 0.4831 0.4581 0.4581 0.4453 0.1647 0.1708 0.1764 0.3856 0.3774 0.2020 0.2218 0.3483 0.3192 0.3192 0.2411 0.2513 0.2551 0.2626 0.3061 0.3117 0.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.58637515 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.31257997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37140139 PAW double counting = 61651.08591467 -60029.63445683 entropy T*S EENTRO = 0.00388236 eigenvalues EBANDS = -2356.98490973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00754134 eV energy without entropy = -417.01142370 energy(sigma->0) = -417.00883546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5359 total energy-change (2. order) :-0.2480263E-03 (-0.1656817E-06) number of electron 674.0000009 magnetization -0.0666778 augmentation part 200.1737315 magnetization -0.0695776 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.628611 electrons x Angstroem Tr[quadrupol] -14421.749009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011560 eV added-field ion interaction -39.059907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76265E-02 rms(broyden)= 0.76262E-02 rms(prec ) = 0.77982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8457 6.5420 4.0587 2.4412 2.1129 1.7767 1.2244 1.2244 1.1112 1.1112 0.8112 0.8112 0.9591 0.8172 0.8172 0.2503 0.2503 0.6231 0.6231 0.0615 0.0507 0.4926 0.4926 0.4188 0.4073 0.3835 0.3835 0.3119 0.3119 0.1973 0.1973 0.1751 0.3386 0.3202 0.1959 0.2231 0.2279 0.2955 0.2617 0.2617 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.58082489 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.35544169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37111724 PAW double counting = 61650.89478170 -60029.44280325 entropy T*S EENTRO = 0.00381742 eigenvalues EBANDS = -2356.93691729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00778937 eV energy without entropy = -417.01160678 energy(sigma->0) = -417.00906184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6357 total energy-change (2. order) :-0.4743030E-03 (-0.4800597E-06) number of electron 674.0000009 magnetization -0.0630208 augmentation part 200.1728379 magnetization -0.0682468 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.629181 electrons x Angstroem Tr[quadrupol] -14421.758570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011581 eV added-field ion interaction -39.095338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82099E-02 rms(broyden)= 0.82091E-02 rms(prec ) = 0.85213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8487 6.5411 4.0545 2.4351 2.1200 1.7989 1.0951 1.0951 1.2558 1.2558 1.1179 1.1179 0.9591 0.8024 0.8024 0.3112 0.3112 0.6230 0.6230 0.0492 0.0599 0.5175 0.5175 0.1704 0.1704 0.4233 0.4120 0.3840 0.3840 0.1752 0.1979 0.1979 0.2989 0.2989 0.3378 0.3204 0.2270 0.2930 0.2682 0.2606 0.2606 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.54537338 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.61038687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37132348 PAW double counting = 61650.37886139 -60028.92623207 entropy T*S EENTRO = 0.00368733 eigenvalues EBANDS = -2356.64772191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00826367 eV energy without entropy = -417.01195100 energy(sigma->0) = -417.00949278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5961 total energy-change (2. order) :-0.3096912E-03 (-0.3735604E-06) number of electron 674.0000009 magnetization -0.0565772 augmentation part 200.1729878 magnetization -0.0612256 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.628633 electrons x Angstroem Tr[quadrupol] -14421.853925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011561 eV added-field ion interaction -37.185684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80423E-02 rms(broyden)= 0.80422E-02 rms(prec ) = 0.83004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8514 6.5448 4.0790 2.4157 2.0672 1.8109 1.4067 1.4067 1.2988 1.2256 1.1014 1.1014 0.9193 0.9193 0.7434 0.3788 0.3788 0.6204 0.6204 0.5318 0.5318 0.0490 0.0694 0.1412 0.1412 0.4235 0.4116 0.3892 0.3892 0.2320 0.2320 0.1754 0.1813 0.3394 0.3185 0.3185 0.2231 0.3124 0.2775 0.2560 0.2560 0.2640 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.45504722 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.64680524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37148823 PAW double counting = 61650.08458153 -60028.63126638 entropy T*S EENTRO = 0.00365508 eigenvalues EBANDS = -2358.52210541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00857336 eV energy without entropy = -417.01222844 energy(sigma->0) = -417.00979172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6062 total energy-change (2. order) :-0.3535858E-03 (-0.4803287E-06) number of electron 674.0000009 magnetization -0.0487652 augmentation part 200.1733391 magnetization -0.0533316 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.628387 electrons x Angstroem Tr[quadrupol] -14421.950859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011552 eV added-field ion interaction -35.296237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79995E-02 rms(broyden)= 0.79992E-02 rms(prec ) = 0.81979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8692 6.5653 4.0783 2.4075 2.0116 2.0116 2.0166 1.8132 1.2247 1.2247 1.1656 1.0427 0.9293 0.9293 0.7491 0.4493 0.4493 0.6183 0.6183 0.5124 0.5124 0.0458 0.0536 0.2117 0.2117 0.3897 0.3897 0.4204 0.4077 0.3657 0.3657 0.3446 0.1716 0.1740 0.1808 0.2150 0.2150 0.3199 0.2975 0.2356 0.2644 0.2546 0.2546 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.34450343 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.74804272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37183615 PAW double counting = 61649.84237381 -60028.38873475 entropy T*S EENTRO = 0.00368292 eigenvalues EBANDS = -2360.31137739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00892695 eV energy without entropy = -417.01260987 energy(sigma->0) = -417.01015459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6324 total energy-change (2. order) :-0.2706598E-03 (-0.9078452E-06) number of electron 674.0000009 magnetization -0.0373176 augmentation part 200.1732928 magnetization -0.0416113 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.628220 electrons x Angstroem Tr[quadrupol] -14421.947128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011546 eV added-field ion interaction -35.286864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80512E-02 rms(broyden)= 0.80509E-02 rms(prec ) = 0.83507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8860 6.6107 4.0624 2.4373 2.4373 2.4123 1.8827 1.8827 1.2697 1.2041 1.2041 1.0588 0.9271 0.9271 0.8396 0.6028 0.6028 0.6362 0.6362 0.2353 0.2353 0.0438 0.0520 0.5007 0.5007 0.3577 0.3577 0.4228 0.4041 0.3754 0.3754 0.1737 0.1764 0.1781 0.1903 0.3492 0.2235 0.3200 0.3089 0.2911 0.2487 0.2487 0.2589 0.2589 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.35388284 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.70846512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37225842 PAW double counting = 61649.58799666 -60028.13401134 entropy T*S EENTRO = 0.00361876 eigenvalues EBANDS = -2360.36130945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00919761 eV energy without entropy = -417.01281637 energy(sigma->0) = -417.01040386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6766 total energy-change (2. order) :-0.3103560E-03 (-0.1124302E-05) number of electron 674.0000009 magnetization -0.0238809 augmentation part 200.1733178 magnetization -0.0286413 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.628204 electrons x Angstroem Tr[quadrupol] -14421.946045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011545 eV added-field ion interaction -35.285978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80013E-02 rms(broyden)= 0.80010E-02 rms(prec ) = 0.83173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8960 6.1013 3.5788 3.1529 3.1529 2.0369 1.6126 1.6126 1.2334 1.1198 1.1198 0.9976 0.8572 0.6642 0.6642 0.2290 0.2290 0.6644 0.0436 0.0584 0.5311 0.5311 0.4952 0.3281 0.3281 0.4518 0.4001 0.3832 0.3558 0.1817 0.1770 0.1750 0.2012 0.2146 0.3191 0.3099 0.2884 0.2664 0.2711 0.2496 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.35476919 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.74384300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37273764 PAW double counting = 61649.25002967 -60027.79515564 entropy T*S EENTRO = 0.00358003 eigenvalues EBANDS = -2360.32845746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00950796 eV energy without entropy = -417.01308799 energy(sigma->0) = -417.01070131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6894 total energy-change (2. order) :-0.2832936E-03 (-0.1072176E-05) number of electron 674.0000009 magnetization -0.0183653 augmentation part 200.1733960 magnetization -0.0245450 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.628183 electrons x Angstroem Tr[quadrupol] -14421.948831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011545 eV added-field ion interaction -35.284769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80915E-02 rms(broyden)= 0.80911E-02 rms(prec ) = 0.83267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 6.1826 3.6011 3.3041 3.3041 2.0415 1.6161 1.6161 1.2357 1.1095 1.1095 1.0483 0.9182 0.7204 0.7204 0.2399 0.2399 0.6658 0.0510 0.0580 0.3467 0.3467 0.5234 0.5234 0.4803 0.4803 0.4055 0.3861 0.1731 0.1791 0.1748 0.1996 0.1996 0.3572 0.2397 0.2501 0.2618 0.3195 0.3031 0.3031 0.2987 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.35597922 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.83101375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37284392 PAW double counting = 61648.91012586 -60027.45423573 entropy T*S EENTRO = 0.00354777 eigenvalues EBANDS = -2360.24387017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00979126 eV energy without entropy = -417.01333902 energy(sigma->0) = -417.01097385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5333 total energy-change (2. order) :-0.1949273E-04 (-0.2678884E-06) number of electron 674.0000009 magnetization -0.0153034 augmentation part 200.1734353 magnetization -0.0216228 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.627852 electrons x Angstroem Tr[quadrupol] -14421.946057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011532 eV added-field ion interaction -35.266178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74086E-02 rms(broyden)= 0.74084E-02 rms(prec ) = 0.75626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 6.1440 3.5163 3.5163 3.5540 2.0482 1.5094 1.5094 1.3194 1.3194 1.1986 1.1501 0.9874 0.6948 0.6948 0.6655 0.4241 0.4241 0.5360 0.5360 0.5160 0.0501 0.0706 0.1939 0.1939 0.4018 0.4018 0.4217 0.3806 0.3407 0.3407 0.3124 0.2989 0.2969 0.2740 0.2616 0.2502 0.2246 0.2311 0.1941 0.1805 0.1740 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.37458241 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.74580222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37251962 PAW double counting = 61648.93804988 -60027.48190953 entropy T*S EENTRO = 0.00351033 eigenvalues EBANDS = -2360.34759285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00981075 eV energy without entropy = -417.01332108 energy(sigma->0) = -417.01098086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5174 total energy-change (2. order) :-0.1143920E-04 (-0.1841968E-06) number of electron 674.0000009 magnetization -0.0136593 augmentation part 200.1734442 magnetization -0.0208032 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.627487 electrons x Angstroem Tr[quadrupol] -14421.939681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011519 eV added-field ion interaction -35.245679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67677E-02 rms(broyden)= 0.67676E-02 rms(prec ) = 0.69319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 6.2579 3.4827 3.4827 3.5350 2.1589 1.7031 1.7031 1.4728 1.2718 1.1878 1.1878 1.0255 0.7176 0.7176 0.6676 0.5832 0.5832 0.5419 0.5419 0.5260 0.0471 0.4132 0.4132 0.0848 0.1353 0.1353 0.4235 0.3809 0.1805 0.1734 0.1749 0.1968 0.2006 0.3382 0.3354 0.3354 0.2409 0.2500 0.2614 0.2756 0.2958 0.2977 0.3101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.39509438 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.59241695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37173900 PAW double counting = 61649.13925912 -60027.68310846 entropy T*S EENTRO = 0.00351083 eigenvalues EBANDS = -2360.52073171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00982219 eV energy without entropy = -417.01333302 energy(sigma->0) = -417.01099246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5035 total energy-change (2. order) :-0.7888331E-05 (-0.1870980E-06) number of electron 674.0000009 magnetization -0.0136593 augmentation part 200.1734442 magnetization -0.0208032 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.627502 electrons x Angstroem Tr[quadrupol] -14421.937440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011520 eV added-field ion interaction -35.246497 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.39427627 Ewald energy TEWEN = 352989.92619830 -Hartree energ DENC = -403042.54544760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37120488 PAW double counting = 61649.33283081 -60027.87665537 entropy T*S EENTRO = 0.00352996 eigenvalues EBANDS = -2360.56640064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00983008 eV energy without entropy = -417.01336004 energy(sigma->0) = -417.01100673 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.5759 2 -73.5678 3 -73.5679 4 -73.5736 5 -73.5781 6 -73.5753 7 -73.5738 8 -73.5799 9 -73.5826 10 -73.5660 11 -73.5763 12 -73.5634 13 -73.5778 14 -73.5656 15 -73.5815 16 -73.5716 17 -74.0872 18 -74.1027 19 -74.0891 20 -74.0889 21 -74.0825 22 -74.0984 23 -74.0923 24 -74.1118 25 -74.0937 26 -74.0862 27 -74.0893 28 -74.0869 29 -74.0940 30 -74.0924 31 -74.0925 32 -74.1046 33 -74.1414 34 -74.0891 35 -74.1164 36 -74.0973 37 -74.0822 38 -74.0795 39 -74.0879 40 -74.0859 41 -74.1020 42 -74.0901 43 -74.0943 44 -74.0944 45 -74.0843 46 -74.0914 47 -74.1104 48 -74.0780 49 -73.6708 50 -73.5455 51 -73.6009 52 -73.5622 53 -73.6168 54 -73.5560 55 -73.5885 56 -73.5779 57 -73.5703 58 -73.5803 59 -73.5748 60 -73.5800 61 -73.5968 62 -73.6324 63 -73.5691 64 -73.5818 65 -39.5613 66 -39.2205 67 -39.2851 68 -39.7641 69 -76.3246 70 -75.9656 71 -77.3686 72 -77.2237 73 -95.4460 E-fermi : 0.0764 XC(G=0): -5.1539 alpha+bet : -5.4361 Fermi energy: 0.0764170612 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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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) -37.70297 E6 (eV) : -19.9337 E8 (eV) : -17.7693 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 388592.99557387847.11362************ -499.40097 -132.88270 113.17513 Hartree398953.63400398381.60576************ -314.87253 -131.91367 98.35556 E(xc) -2990.54124 -2991.22936 -3009.71109 -0.73275 0.02081 0.06371 Local ************************805552.87394 794.49788 259.83515 -213.41816 n-local 307.30161 307.24434 245.45529 -0.38749 -0.36763 -0.29088 augment 3335.91610 3335.98725 3451.41736 0.52677 0.10127 -0.30078 Kinetic 9850.57283 9848.42022 10183.95099 20.03704 3.88280 1.22302 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.67412 -39.62149 -26.65605 0.02269 0.02189 -0.01922 ------------------------------------------------------------------------------------- Total -67.35425 -66.52342 2.73488 -0.30935 -1.30208 -1.21162 in kB -34.89334 -34.46293 1.41682 -0.16026 -0.67455 -0.62769 external pressure = -22.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length 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-.688E+01 -.128E-02 -.192E-02 0.826E-02 ----------------------------------------------------------------------------------------------- -.672E+02 -.244E+02 -.356E+02 0.384E-12 0.142E-12 0.227E-12 0.673E+02 0.244E+02 0.392E+02 -.359E-01 0.220E-01 -.353E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00285 6.36614 0.01826 0.001493 -0.002600 -0.010862 9.61903 8.76634 0.01517 -0.000752 0.000889 -0.007962 8.23271 6.36677 0.01553 0.001050 -0.000077 -0.014600 6.84471 8.76706 0.02286 -0.000072 -0.000269 -0.009863 12.38842 3.96434 0.01924 0.003061 -0.002833 -0.009604 11.00450 1.56207 0.02934 0.002714 -0.002464 -0.004546 9.61856 3.96399 0.01936 0.001644 -0.003050 -0.012822 2.68982 1.56595 0.02257 0.001011 -0.000867 -0.007879 15.16057 8.76627 0.02787 0.001293 -0.001317 -0.010905 13.77244 6.36740 0.01523 0.001698 -0.002334 -0.005672 12.38810 8.76525 0.02195 0.002840 -0.002735 -0.003688 5.45910 6.36652 0.01338 0.000492 0.001656 -0.013657 8.23142 1.56189 0.02526 0.002085 -0.004002 -0.008145 6.84682 3.96336 0.01661 0.000203 -0.002076 -0.020068 5.46033 1.56307 0.02609 -0.000812 -0.001883 -0.002584 4.07378 3.96398 0.01583 -0.000191 -0.001368 -0.005481 12.38891 7.16130 2.31673 0.002154 -0.000247 -0.006810 11.00547 4.75851 2.31281 0.004325 0.002272 -0.018798 9.61992 7.16435 2.31078 0.006817 0.000816 -0.023989 13.77579 4.76092 2.30809 0.005702 0.000633 -0.006509 11.00488 9.56150 2.32200 0.005520 0.004937 -0.008180 4.08069 2.36437 2.32287 0.012039 0.008384 0.017102 8.23563 9.56720 2.31224 0.001715 0.012211 -0.014055 12.39514 2.36050 2.32247 0.004984 0.001596 -0.007360 8.23277 4.76046 2.30612 -0.000912 -0.004203 -0.024685 6.84498 7.16185 2.30828 -0.001333 -0.002239 -0.030721 5.46033 4.76009 2.30451 -0.001168 -0.006321 -0.013962 15.16039 7.15980 2.31326 -0.001014 -0.000540 -0.012621 9.61921 2.35743 2.31905 -0.003687 0.002820 -0.014265 13.77422 9.56121 2.32465 -0.001261 0.001682 -0.006749 6.84708 2.36087 2.31998 -0.003109 0.005370 -0.008401 16.54803 9.55792 2.33016 -0.002780 0.006717 -0.011143 5.46568 3.15646 4.57836 0.026186 0.011504 0.030817 4.07024 5.55517 4.55293 -0.006726 0.000408 -0.014316 2.68928 3.15513 4.57835 0.008008 0.000879 -0.011003 12.38618 5.55249 4.56728 0.004750 0.001959 -0.013130 6.84665 0.75732 4.58571 -0.002193 -0.004246 -0.009439 11.00370 7.95975 4.57816 0.004748 0.004934 -0.015081 4.07480 0.76068 4.58154 0.005613 0.012019 -0.012504 13.77536 7.96345 4.57479 0.004379 0.005798 -0.008191 9.62483 5.55533 4.55688 0.016242 -0.001205 -0.059993 8.23810 3.15286 4.56505 -0.002796 -0.002513 -0.026359 6.84844 5.55747 4.54618 -0.006518 0.013312 -0.044150 11.00973 3.14682 4.57186 0.014663 -0.007414 -0.040887 8.23202 7.97749 4.55311 -0.002777 0.043293 -0.072739 1.30282 0.75826 4.58414 0.001112 0.010561 -0.007991 5.46072 7.95768 4.57886 0.000227 0.017053 -0.031557 9.61940 0.75537 4.58724 0.001955 0.006144 -0.014491 6.84341 3.94680 6.83578 -0.004036 0.017708 0.017967 5.45663 1.54500 6.88615 -0.011520 -0.023911 0.000015 4.05495 3.95047 6.84982 -0.031227 0.010051 0.008728 8.23345 1.55006 6.88351 0.007509 -0.009646 -0.024995 5.45759 6.36326 6.82745 -0.025656 0.040338 -0.043818 15.15638 8.75683 6.88907 -0.002651 0.011692 -0.008511 13.75727 6.36312 6.84317 -0.004168 0.006558 0.001164 12.38661 8.75813 6.88528 0.002878 0.001677 -0.004792 2.68290 1.54881 6.88495 0.004017 0.005982 -0.006518 12.38255 3.95312 6.87572 0.019886 0.005415 -0.008947 11.00166 1.55075 6.88865 0.013918 -0.002667 -0.012628 9.63767 3.94884 6.84394 0.044855 0.004344 -0.060960 9.61879 8.76124 6.87797 0.019891 0.038020 -0.009780 8.25378 6.39288 6.79235 0.051825 0.053612 -0.057823 6.84796 8.76044 6.88080 -0.007767 0.031693 -0.012791 11.00407 6.35725 6.87406 0.025418 0.011016 -0.012814 8.22446 3.99875 9.35130 -0.762414 0.777911 -0.150703 8.19543 5.44028 8.68169 -0.732317 -0.591797 0.478479 5.56876 4.87371 9.54382 -0.100732 0.073324 -0.057934 4.69339 6.14906 9.52440 -0.142208 -0.093332 -0.036724 7.59442 4.77361 9.19286 1.290089 -0.159814 -0.761298 4.67488 5.20057 9.28358 0.212191 0.098990 0.254259 8.59918 3.39417 11.09136 0.307399 -0.351964 0.399356 6.47921 4.63947 11.45389 0.491775 -0.322046 0.989202 7.75904 4.17136 11.98720 -0.779571 0.245799 -0.187631 ----------------------------------------------------------------------------------- total drift: 0.000447 -0.001067 0.003320 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7128016609 eV energy without entropy= -454.7163316228 energy(sigma->0) = -454.71397831 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.376 0.214 7.201 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.366 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.274 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.366 0.273 7.195 7.834 33 0.367 0.277 7.190 7.833 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.275 7.199 7.841 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.275 7.199 7.840 45 0.367 0.274 7.203 7.844 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.195 7.835 48 0.365 0.273 7.199 7.837 49 0.361 0.219 7.209 7.789 50 0.374 0.213 7.207 7.794 51 0.365 0.212 7.210 7.787 52 0.375 0.214 7.206 7.795 53 0.368 0.216 7.214 7.798 54 0.375 0.214 7.205 7.794 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.215 7.202 7.793 60 0.377 0.217 7.216 7.810 61 0.377 0.217 7.201 7.795 62 0.385 0.229 7.225 7.839 63 0.375 0.215 7.204 7.795 64 0.376 0.216 7.203 7.795 65 1.128 0.620 0.333 2.081 66 1.126 0.632 0.316 2.074 67 1.152 0.643 0.347 2.142 68 1.176 0.626 0.349 2.151 69 0.150 0.633 0.000 0.783 70 0.148 0.638 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.156 0.621 0.000 0.777 73 0.521 0.700 0.105 1.326 -------------------------------------------------- tot 29.40 21.37 462.32 513.10 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 -0.001 -0.001 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 -0.001 -0.001 23 -0.000 0.000 -0.001 -0.001 24 -0.000 0.000 -0.001 -0.001 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 -0.001 -0.000 33 0.000 0.000 -0.001 -0.001 34 0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.001 -0.001 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 -0.001 -0.001 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 -0.001 -0.001 45 -0.000 0.000 -0.001 -0.001 46 -0.000 0.000 -0.001 -0.001 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.002 -0.002 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.001 -0.001 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 -0.001 -0.001 61 -0.000 -0.000 -0.000 -0.000 62 -0.000 -0.000 -0.001 -0.001 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 0.001 0.000 0.001 72 0.000 0.001 0.000 0.001 73 0.000 0.003 0.000 0.003 -------------------------------------------------- tot -0.00 0.00 -0.03 -0.02 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): 8101.130 User time (sec): 6240.541 System time (sec): 1860.590 Elapsed time (sec): 8108.013 Maximum memory used (kb): 214328. Average memory used (kb): N/A Minor page faults: 197929 Major page faults: 0 Voluntary context switches: 3809