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 2024.09.20 15:49:29 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 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 2 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 32 2.80 26 2.80 5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 4 2.77 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80 25 2.80 8 0.160 0.163 0.001- 6 2.77 16 2.77 5 2.77 4 2.77 2 2.77 15 2.77 22 2.80 24 2.80 23 2.80 9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79 28 2.80 11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.160 0.663 0.001- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.80 13 0.660 0.163 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80 30 2.80 14 0.410 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80 31 2.80 15 0.410 0.162 0.001- 2 2.77 11 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 19 2.77 20 2.77 18 2.77 28 2.78 10 2.79 1 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.77 25 2.77 29 2.77 19 2.77 17 2.77 44 2.77 20 2.77 24 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77 24 2.77 5 2.79 16 2.79 10 2.79 21 0.494 0.995 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 17 2.77 22 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 39 2.77 31 2.77 24 2.77 27 2.77 20 2.77 15 2.79 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 21 2.77 24 2.77 22 2.77 46 2.77 32 2.77 45 2.77 26 2.77 4 2.79 2 2.80 8 2.80 24 0.994 0.245 0.080- 35 2.75 23 2.77 29 2.77 46 2.77 22 2.77 44 2.77 20 2.77 18 2.78 32 2.78 6 2.79 5 2.80 8 2.80 25 0.494 0.496 0.080- 41 2.76 43 2.76 26 2.77 18 2.77 27 2.77 42 2.77 19 2.77 31 2.77 29 2.78 14 2.80 3 2.80 7 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 43 2.77 19 2.77 23 2.77 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 33 2.77 26 2.77 25 2.77 31 2.77 20 2.77 22 2.77 14 2.79 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.76 40 2.76 32 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 9 2.80 12 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 18 2.77 30 2.77 48 2.77 31 2.77 25 2.78 32 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 31 2.77 29 2.77 21 2.77 32 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 37 2.77 42 2.77 27 2.77 22 2.77 30 2.77 21 2.77 25 2.77 29 2.77 14 2.80 15 2.80 13 2.80 32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 22 2.77 43 2.77 27 2.77 39 2.77 42 2.78 34 2.78 35 2.79 49 2.80 50 2.81 34 0.077 0.578 0.157- 27 2.76 28 2.76 20 2.76 47 2.76 36 2.77 35 2.78 33 2.78 43 2.78 40 2.78 51 2.79 55 2.79 53 2.80 35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 44 2.77 46 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.81 57 2.82 36 0.827 0.578 0.158- 18 2.75 41 2.77 20 2.77 17 2.77 44 2.77 55 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 33 2.77 38 2.77 46 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.80 54 2.80 41 0.577 0.578 0.158- 25 2.76 42 2.76 36 2.77 18 2.77 44 2.77 43 2.77 38 2.77 45 2.78 19 2.78 62 2.78 64 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.76 48 2.77 31 2.77 37 2.77 25 2.77 43 2.77 33 2.78 49 2.78 52 2.82 60 2.82 43 0.328 0.578 0.158- 47 2.76 25 2.76 27 2.77 33 2.77 41 2.77 26 2.77 42 2.77 45 2.78 34 2.78 53 2.79 62 2.79 49 2.81 44 0.827 0.328 0.158- 42 2.76 35 2.77 29 2.77 48 2.77 41 2.77 36 2.77 46 2.77 24 2.77 18 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 46 2.77 38 2.77 47 2.77 23 2.77 41 2.78 43 2.78 61 2.80 62 2.80 63 2.80 46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 24 2.77 23 2.77 44 2.77 39 2.78 47 2.78 57 2.79 59 2.80 63 2.81 47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 46 2.78 28 2.78 48 2.79 63 2.79 32 2.79 54 2.79 48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77 47 2.79 59 2.80 54 2.80 52 2.81 49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.80 43 2.81 51 2.82 50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81 49 2.82 52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.162 0.659 0.237- 68 2.70 47 2.78 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80 51 2.80 34 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80 40 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.80 51 2.81 56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.81 59 0.911 0.161 0.237- 58 2.76 60 2.77 52 2.77 54 2.77 57 2.77 63 2.77 48 2.80 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.77 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 62 2.76 63 2.76 56 2.77 64 2.77 50 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.76 60 2.77 63 2.78 41 2.78 53 2.79 49 2.79 43 2.79 45 2.80 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 53 2.80 45 2.80 46 2.81 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.601 0.340 0.326- 71 1.00 66 2.22 66 0.452 0.561 0.309- 69 1.00 65 2.22 62 2.30 67 0.243 0.505 0.328- 70 1.00 68 1.57 68 0.115 0.656 0.328- 70 0.97 67 1.57 53 2.70 69 0.428 0.593 0.341- 66 1.00 70 0.156 0.568 0.312- 68 0.97 67 1.00 71 0.596 0.345 0.360- 65 1.00 72 0.346 0.450 0.380- 73 0.460 0.480 0.382- 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660174630 0.662545670 0.001147860 0.410315790 0.912656660 0.000995370 0.410386090 0.662622350 0.001306990 0.160253630 0.912573760 0.001362970 0.910215940 0.412465890 0.001217610 0.910475040 0.162429020 0.001252600 0.660328100 0.412613650 0.001206360 0.160215240 0.162563330 0.000944040 0.910365580 0.912593570 0.001496680 0.910087520 0.662671170 0.001172670 0.660128880 0.912620500 0.001206510 0.160399650 0.662528620 0.001255530 0.660303980 0.162510070 0.001208750 0.410452780 0.412518280 0.001390080 0.410349000 0.162430260 0.001230370 0.160367070 0.412429360 0.001198400 0.743648880 0.745594060 0.080071040 0.743520200 0.495482080 0.080235530 0.493516170 0.745830860 0.080150650 0.993706960 0.495603740 0.079892850 0.493747640 0.995496590 0.080189380 0.243868230 0.245422700 0.080009530 0.243944470 0.995543490 0.079992100 0.993983870 0.245209700 0.080147290 0.493575360 0.495777590 0.080353100 0.243669210 0.745389650 0.080438220 0.243831870 0.495555160 0.080178970 0.994134750 0.745335410 0.080334150 0.744045920 0.245349900 0.080148710 0.743714670 0.995534530 0.080250030 0.493775330 0.245552980 0.080255730 0.994423210 0.994434490 0.080673960 0.328133330 0.327951190 0.157737530 0.077096930 0.577851240 0.157376500 0.076631880 0.327726330 0.157387970 0.826921360 0.577779180 0.157530000 0.577604450 0.078608830 0.157922720 0.577408410 0.828101490 0.157835040 0.327270380 0.078270610 0.157777650 0.826983600 0.828944510 0.157764030 0.577405220 0.577823690 0.158064050 0.578351400 0.328112390 0.157977770 0.327639690 0.577912770 0.158052200 0.826973530 0.328054890 0.158070030 0.327363060 0.828401010 0.157864130 0.077135830 0.077915780 0.157844070 0.078349810 0.826489620 0.159024630 0.827618540 0.078185550 0.157996450 0.413791220 0.408066470 0.236834390 0.411732370 0.159732730 0.237035000 0.160556290 0.406694980 0.235021480 0.661317170 0.160531160 0.237547460 0.161693790 0.658722340 0.236873030 0.909773600 0.911687450 0.237297980 0.908080750 0.661552520 0.235697360 0.660221700 0.911374020 0.237002350 0.160982200 0.159509690 0.236946850 0.909932730 0.410519190 0.237048290 0.910728250 0.160730280 0.237165530 0.661405030 0.410188430 0.238203030 0.411154910 0.910397970 0.236973370 0.411854610 0.660890790 0.236702970 0.161378860 0.911357850 0.237212530 0.660514810 0.660621230 0.237082920 0.600856280 0.339892220 0.326124360 0.452084760 0.560798060 0.308615050 0.243371230 0.504910880 0.328354600 0.115315570 0.656288760 0.327864090 0.427673710 0.593165160 0.341291250 0.155546130 0.568438690 0.311701520 0.595954150 0.344614480 0.360369640 0.345648370 0.449746960 0.380156040 0.459782570 0.479872930 0.381521540 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 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 0.970587 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 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) 0.66017463 0.66254567 0.00114786 0.41031579 0.91265666 0.00099537 0.41038609 0.66262235 0.00130699 0.16025363 0.91257376 0.00136297 0.91021594 0.41246589 0.00121761 0.91047504 0.16242902 0.00125260 0.66032810 0.41261365 0.00120636 0.16021524 0.16256333 0.00094404 0.91036558 0.91259357 0.00149668 0.91008752 0.66267117 0.00117267 0.66012888 0.91262050 0.00120651 0.16039965 0.66252862 0.00125553 0.66030398 0.16251007 0.00120875 0.41045278 0.41251828 0.00139008 0.41034900 0.16243026 0.00123037 0.16036707 0.41242936 0.00119840 0.74364888 0.74559406 0.08007104 0.74352020 0.49548208 0.08023553 0.49351617 0.74583086 0.08015065 0.99370696 0.49560374 0.07989285 0.49374764 0.99549659 0.08018938 0.24386823 0.24542270 0.08000953 0.24394447 0.99554349 0.07999210 0.99398387 0.24520970 0.08014729 0.49357536 0.49577759 0.08035310 0.24366921 0.74538965 0.08043822 0.24383187 0.49555516 0.08017897 0.99413475 0.74533541 0.08033415 0.74404592 0.24534990 0.08014871 0.74371467 0.99553453 0.08025003 0.49377533 0.24555298 0.08025573 0.99442321 0.99443449 0.08067396 0.32813333 0.32795119 0.15773753 0.07709693 0.57785124 0.15737650 0.07663188 0.32772633 0.15738797 0.82692136 0.57777918 0.15753000 0.57760445 0.07860883 0.15792272 0.57740841 0.82810149 0.15783504 0.32727038 0.07827061 0.15777765 0.82698360 0.82894451 0.15776403 0.57740522 0.57782369 0.15806405 0.57835140 0.32811239 0.15797777 0.32763969 0.57791277 0.15805220 0.82697353 0.32805489 0.15807003 0.32736306 0.82840101 0.15786413 0.07713583 0.07791578 0.15784407 0.07834981 0.82648962 0.15902463 0.82761854 0.07818555 0.15799645 0.41379122 0.40806647 0.23683439 0.41173237 0.15973273 0.23703500 0.16055629 0.40669498 0.23502148 0.66131717 0.16053116 0.23754746 0.16169379 0.65872234 0.23687303 0.90977360 0.91168745 0.23729798 0.90808075 0.66155252 0.23569736 0.66022170 0.91137402 0.23700235 0.16098220 0.15950969 0.23694685 0.90993273 0.41051919 0.23704829 0.91072825 0.16073028 0.23716553 0.66140503 0.41018843 0.23820303 0.41115491 0.91039797 0.23697337 0.41185461 0.66089079 0.23670297 0.16137886 0.91135785 0.23721253 0.66051481 0.66062123 0.23708292 0.60085628 0.33989222 0.32612436 0.45208476 0.56079806 0.30861505 0.24337123 0.50491088 0.32835460 0.11531557 0.65628876 0.32786409 0.42767371 0.59316516 0.34129125 0.15554613 0.56843869 0.31170152 0.59595415 0.34461448 0.36036964 0.34564837 0.44974696 0.38015604 0.45978257 0.47987293 0.38152154 position of ions in cartesian coordinates (Angst): 10.99207736 6.36145623 0.03334810 9.60839521 8.76290595 0.02891790 8.22312218 6.36219247 0.03797121 6.83552181 8.76210998 0.03959757 12.37795555 3.96030617 0.03537451 10.99476154 1.55956811 0.03639105 9.60829347 3.96172489 0.03504767 2.67745166 1.56085770 0.02742664 15.15204685 8.76230019 0.04348216 13.76353196 6.36266122 0.03406889 12.37784718 8.76255876 0.03505203 5.45102825 6.36129252 0.03647618 8.22158963 1.56034632 0.03511710 6.83742243 3.96080919 0.04038518 5.44992166 1.55958002 0.03574522 4.06425456 3.95995543 0.03481641 12.37792242 7.15884835 2.32625689 10.99001277 4.75738912 2.33103572 9.60603909 7.16112199 2.32856975 13.76448246 4.75855725 2.32108004 10.99261460 9.55829654 2.32969495 4.06423058 2.35643494 2.32446987 8.22333214 9.55874685 2.32396349 12.37950596 2.35438981 2.32847213 8.22053779 4.76022647 2.33445141 6.83356532 7.15688570 2.33692435 5.45042398 4.75809080 2.32939251 15.15360009 7.15636491 2.33390087 9.60924641 2.35573594 2.32851339 13.76418407 9.55866082 2.33145698 6.83564749 2.35768582 2.33162258 16.53766624 9.54809874 2.34377317 5.45596168 3.14883522 4.58265580 4.05805470 5.54825959 4.57216700 2.66634407 3.14667622 4.57250023 12.37088276 5.54756771 4.57662655 6.83960608 0.75476553 4.58803601 10.99220689 7.95104643 4.58548870 4.06230269 0.75151809 4.58382138 13.76389499 7.95914071 4.58342569 9.60476932 5.54799507 4.59214199 8.23099768 3.15038299 4.58963535 6.83613800 5.54885038 4.59179772 10.98712731 3.14983090 4.59231572 8.22163979 7.95392228 4.58633383 1.28711928 0.74811118 4.58575104 5.45025942 7.93557000 4.62004916 9.60914054 0.75070139 4.59017805 6.84975699 3.91806498 6.88061040 5.45030532 1.53367959 6.88643861 4.03456418 3.90489657 6.82794100 8.22185278 1.54134574 6.90132681 5.44427633 6.32474639 6.88173299 15.14046060 8.75360005 6.89407881 13.73508193 6.35192046 6.84757694 12.37196647 8.75059064 6.88549005 2.66902717 1.53153806 6.88387764 12.36402420 3.94161486 6.88682472 10.98815198 1.54325760 6.89023082 9.60678920 3.93843906 6.92037270 9.60517751 8.74121906 6.88464811 8.22980470 6.34556684 6.87679234 6.84125679 8.75043538 6.89159628 10.98518087 6.34297865 6.88783080 8.54580789 3.26348745 9.47469945 8.12097336 5.38452287 8.96601175 5.49717986 4.84792009 9.53949330 4.91659528 6.30138028 9.52524280 8.02975589 5.69529675 9.91533419 4.87563504 5.45788465 9.05568115 8.51763608 3.30882840 10.46960745 6.32531778 4.31826171 11.04445011 7.75771388 4.60751730 11.08412118 -------------------------------------------------------------------------------------------------------- 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 4606 (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 : 9008 total energy-change (2. order) : 0.4229504E+04 (-0.2539433E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14316.069254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433059 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405542.11941685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33052265 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00347593 eigenvalues EBANDS = 2471.39385236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.50429549 eV energy without entropy = 4229.50081956 energy(sigma->0) = 4229.50313684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4334906E+04 (-0.3932241E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14316.069254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433059 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405542.11941685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33052265 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00295967 eigenvalues EBANDS = -1863.50547675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.40146922 eV energy without entropy = -105.39850955 energy(sigma->0) = -105.40048266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3213000E+03 (-0.3009149E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14316.069254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433059 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405542.11941685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33052265 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00545640 eigenvalues EBANDS = -2184.81390898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.70148539 eV energy without entropy = -426.70694179 energy(sigma->0) = -426.70330419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.8451042E+01 (-0.8353579E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14316.069254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433059 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405542.11941685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33052265 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01031838 eigenvalues EBANDS = -2193.26981314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.15252756 eV energy without entropy = -435.16284594 energy(sigma->0) = -435.15596702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) :-0.2858638E+00 (-0.2848158E+00) number of electron 674.0000010 magnetization 69.7863649 augmentation part 188.7285101 magnetization 54.6314380 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14316.069254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99894E+01 rms(broyden)= 0.99890E+01 rms(prec ) = 0.10056E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433059 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405542.11941685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33052265 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01041015 eigenvalues EBANDS = -2193.55576873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.43839138 eV energy without entropy = -435.44880154 energy(sigma->0) = -435.44186143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9723 total energy-change (2. order) : 0.5727296E+02 (-0.1144263E+02) number of electron 674.0000011 magnetization 66.4621867 augmentation part 198.5612794 magnetization 48.0551453 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.139144 electrons x Angstroem Tr[quadrupol] -14306.790689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000566 eV added-field ion interaction -0.089553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67958E+01 rms(broyden)= 0.67956E+01 rms(prec ) = 0.69967E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0625 1.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56221866 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404810.78905610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.69281016 PAW double counting = 52116.15906643 -50407.37571439 entropy T*S EENTRO = -0.00065424 eigenvalues EBANDS = -2785.79371302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.16543540 eV energy without entropy = -378.16478115 energy(sigma->0) = -378.16521732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10037 total energy-change (2. order) :-0.1364147E+03 (-0.1751110E+02) number of electron 674.0000010 magnetization 63.5273219 augmentation part 194.1554633 magnetization 52.6242693 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -1.815291 electrons x Angstroem Tr[quadrupol] -14328.673601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.096405 eV added-field ion interaction -31.328699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92845E+01 rms(broyden)= 0.92843E+01 rms(prec ) = 0.10595E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8633 1.3847 0.3419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.22723377 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405606.90920673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.67620387 PAW double counting = 57297.75451371 -55635.00163319 entropy T*S EENTRO = 0.01538901 eigenvalues EBANDS = -2034.72221482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -514.58010727 eV energy without entropy = -514.59549629 energy(sigma->0) = -514.58523695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) : 0.8615667E+02 (-0.7316642E+01) number of electron 674.0000011 magnetization 62.0545512 augmentation part 199.8614605 magnetization 49.4494123 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.629519 electrons x Angstroem Tr[quadrupol] -14319.247341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.077683 eV added-field ion interaction 8.675030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58300E+01 rms(broyden)= 0.58298E+01 rms(prec ) = 0.73505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8309 1.6981 0.5241 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.24968445 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405086.33016538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.93860126 PAW double counting = 60363.85620128 -58734.43291203 entropy T*S EENTRO = -0.00362974 eigenvalues EBANDS = -2480.08082315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.42343620 eV energy without entropy = -428.41980646 energy(sigma->0) = -428.42222629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) :-0.4202854E+02 (-0.4490431E+01) number of electron 674.0000010 magnetization 59.6874187 augmentation part 199.3320791 magnetization 46.9982292 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.442090 electrons x Angstroem Tr[quadrupol] -14311.163997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.174474 eV added-field ion interaction -20.287197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75616E+01 rms(broyden)= 0.75613E+01 rms(prec ) = 0.10544E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 2.1556 0.7295 0.3053 0.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.19066596 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404878.42681591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.71039932 PAW double counting = 61223.51750093 -59601.91863651 entropy T*S EENTRO = 0.00820352 eigenvalues EBANDS = -2692.91290181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -470.45197740 eV energy without entropy = -470.46018092 energy(sigma->0) = -470.45471191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10513 total energy-change (2. order) : 0.7358430E+02 (-0.4648789E+01) number of electron 674.0000011 magnetization 57.8727460 augmentation part 201.5620001 magnetization 38.9657907 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.246953 electrons x Angstroem Tr[quadrupol] -14319.067803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.045489 eV added-field ion interaction 10.358823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45232E+01 rms(broyden)= 0.45228E+01 rms(prec ) = 0.52355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.3048 0.7423 0.3314 0.2657 0.1057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.96567200 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405045.19544821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.62868787 PAW double counting = 62327.62867651 -60715.90304611 entropy T*S EENTRO = 0.00182131 eigenvalues EBANDS = -2476.37364988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.86767942 eV energy without entropy = -396.86950072 energy(sigma->0) = -396.86828652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9634 total energy-change (2. order) : 0.2137490E+02 (-0.8083826E+00) number of electron 674.0000011 magnetization 56.8982289 augmentation part 201.5132819 magnetization 41.2225771 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.304443 electrons x Angstroem Tr[quadrupol] -14319.281599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002712 eV added-field ion interaction 2.529101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23329E+01 rms(broyden)= 0.23328E+01 rms(prec ) = 0.25356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 1.9900 0.7869 0.7869 0.3002 0.3002 0.1074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.17872669 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405087.59077473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.24335379 PAW double counting = 62863.42265589 -61255.00871223 entropy T*S EENTRO = 0.01045917 eigenvalues EBANDS = -2401.12809201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.49277632 eV energy without entropy = -375.50323550 energy(sigma->0) = -375.49626271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) : 0.9573738E-01 (-0.6539458E+00) number of electron 674.0000011 magnetization 55.8427860 augmentation part 201.1662926 magnetization 39.7562362 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.189324 electrons x Angstroem Tr[quadrupol] -14317.467936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001049 eV added-field ion interaction 2.137649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16798E+01 rms(broyden)= 0.16797E+01 rms(prec ) = 0.19038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6874 1.9556 0.8149 0.8149 0.5569 0.2811 0.2811 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78893815 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405061.55339188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.01905561 PAW double counting = 62051.37181373 -60432.14408855 entropy T*S EENTRO = -0.00107331 eigenvalues EBANDS = -2437.25789980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.39703894 eV energy without entropy = -375.39596563 energy(sigma->0) = -375.39668117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10046 total energy-change (2. order) :-0.1981221E+01 (-0.2092216E+00) number of electron 674.0000011 magnetization 54.1330171 augmentation part 200.9710279 magnetization 38.2201198 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.038489 electrons x Angstroem Tr[quadrupol] -14317.926751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 0.319737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12983E+01 rms(broyden)= 0.12983E+01 rms(prec ) = 0.13668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6821 2.0036 0.9141 0.9141 0.7067 0.2936 0.2936 0.1072 0.2239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97203091 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405082.65776339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.46415291 PAW double counting = 62071.83977077 -60452.03501306 entropy T*S EENTRO = -0.00601115 eigenvalues EBANDS = -2414.33503411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37826001 eV energy without entropy = -377.37224887 energy(sigma->0) = -377.37625630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3581217E+01 (-0.1133526E+00) number of electron 674.0000011 magnetization 51.8253654 augmentation part 200.7905444 magnetization 35.2427329 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.137912 electrons x Angstroem Tr[quadrupol] -14318.848226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction -1.557157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11853E+01 rms(broyden)= 0.11852E+01 rms(prec ) = 0.13479E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6656 2.0045 1.0273 1.0273 0.6522 0.3761 0.2867 0.2867 0.1072 0.2224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.09462447 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405124.32780210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.75984730 PAW double counting = 62223.05659246 -60603.96617204 entropy T*S EENTRO = -0.00524765 eigenvalues EBANDS = -2370.95092700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.95947746 eV energy without entropy = -380.95422981 energy(sigma->0) = -380.95772824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10882 total energy-change (2. order) :-0.5361702E+01 (-0.1701255E+00) number of electron 674.0000011 magnetization 49.2406473 augmentation part 200.5245468 magnetization 33.0691184 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.162678 electrons x Angstroem Tr[quadrupol] -14319.786338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000774 eV added-field ion interaction -2.807531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10969E+01 rms(broyden)= 0.10969E+01 rms(prec ) = 0.13104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 1.9521 1.2611 1.2611 0.6306 0.5774 0.5774 0.2864 0.2864 0.1072 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.84403235 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405167.74273431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16124254 PAW double counting = 62180.17834698 -60559.37582948 entropy T*S EENTRO = 0.00046608 eigenvalues EBANDS = -2330.76631071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.32117945 eV energy without entropy = -386.32164553 energy(sigma->0) = -386.32133481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.5042829E+01 (-0.2176714E+00) number of electron 674.0000011 magnetization 46.6044959 augmentation part 200.2014527 magnetization 31.4637939 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.051873 electrons x Angstroem Tr[quadrupol] -14320.641500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -0.740462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83547E+00 rms(broyden)= 0.83544E+00 rms(prec ) = 0.88265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7327 1.8269 1.4881 1.4881 0.9455 0.5814 0.5814 0.1072 0.2882 0.2882 0.2603 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.91179670 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405198.62784864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.05019188 PAW double counting = 62040.90748045 -60417.74917986 entropy T*S EENTRO = 0.00444944 eigenvalues EBANDS = -2306.24050569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.36400861 eV energy without entropy = -391.36845805 energy(sigma->0) = -391.36549176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10649 total energy-change (2. order) :-0.4128691E+01 (-0.8498013E-01) number of electron 674.0000011 magnetization 45.3225751 augmentation part 200.1031129 magnetization 30.7665474 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.023580 electrons x Angstroem Tr[quadrupol] -14321.403399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.055178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67456E+00 rms(broyden)= 0.67453E+00 rms(prec ) = 0.69781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7126 1.7070 1.7070 1.3604 1.0177 0.5448 0.5448 0.5304 0.1072 0.2870 0.2870 0.2546 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70749988 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405219.72531812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.09412150 PAW double counting = 61983.49441280 -60359.47243023 entropy T*S EENTRO = -0.00104491 eigenvalues EBANDS = -2287.96954787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.49269984 eV energy without entropy = -395.49165493 energy(sigma->0) = -395.49235153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.1177540E+01 (-0.2343959E-01) number of electron 674.0000011 magnetization 42.1355049 augmentation part 200.0856034 magnetization 27.9213737 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.013966 electrons x Angstroem Tr[quadrupol] -14321.614020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.050657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62252E+00 rms(broyden)= 0.62251E+00 rms(prec ) = 0.64075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7479 2.0866 2.0866 0.9338 0.9338 0.7685 0.7685 0.7052 0.1072 0.2874 0.2874 0.3093 0.2442 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60167464 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405223.79392355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.31659739 PAW double counting = 61980.20203642 -60356.26285678 entropy T*S EENTRO = -0.00427876 eigenvalues EBANDS = -2284.10909592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.67023945 eV energy without entropy = -396.66596069 energy(sigma->0) = -396.66881320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.2948344E+01 (-0.7651262E-01) number of electron 674.0000011 magnetization 38.9368203 augmentation part 200.1187196 magnetization 25.8165599 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.021946 electrons x Angstroem Tr[quadrupol] -14321.866278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.210561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60047E+00 rms(broyden)= 0.60046E+00 rms(prec ) = 0.62113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7605 2.3750 2.2395 0.9934 0.9934 0.7927 0.7927 0.6868 0.1072 0.3890 0.2875 0.2875 0.2723 0.2023 0.2280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86288475 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405225.00508406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.34034681 PAW double counting = 61950.22377200 -60326.36461728 entropy T*S EENTRO = -0.01343315 eigenvalues EBANDS = -2284.04205967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.61858349 eV energy without entropy = -399.60515034 energy(sigma->0) = -399.61410577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11889 total energy-change (2. order) :-0.2517058E+01 (-0.8006181E-01) number of electron 674.0000011 magnetization 36.2800099 augmentation part 200.1571893 magnetization 24.4574092 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.078709 electrons x Angstroem Tr[quadrupol] -14321.890667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -2.062884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54669E+00 rms(broyden)= 0.54668E+00 rms(prec ) = 0.57343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7433 2.4124 2.2979 1.0387 1.0387 0.8424 0.8424 0.5038 0.5038 0.1072 0.2875 0.2875 0.3254 0.2540 0.2037 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58927290 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405222.45173548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.67776540 PAW double counting = 61906.29159617 -60282.29990557 entropy T*S EENTRO = -0.02088389 eigenvalues EBANDS = -2285.30135840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.13564177 eV energy without entropy = -402.11475788 energy(sigma->0) = -402.12868048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11582 total energy-change (2. order) :-0.2323566E+01 (-0.5247255E-01) number of electron 674.0000011 magnetization 30.9169308 augmentation part 200.1497922 magnetization 20.2480866 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.085674 electrons x Angstroem Tr[quadrupol] -14321.950182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -3.267925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49222E+00 rms(broyden)= 0.49221E+00 rms(prec ) = 0.50285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8166 2.9348 2.0759 1.3569 1.3569 0.9555 0.9555 0.5753 0.5753 0.6092 0.1072 0.2874 0.2874 0.3271 0.2515 0.2027 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.38419798 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405217.49230902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.88367786 PAW double counting = 61874.72893242 -60250.60561231 entropy T*S EENTRO = -0.01850991 eigenvalues EBANDS = -2289.71919197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.45920784 eV energy without entropy = -404.44069792 energy(sigma->0) = -404.45303787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13146 total energy-change (2. order) :-0.3774056E+01 (-0.1521970E+00) number of electron 674.0000011 magnetization 23.4105782 augmentation part 200.0772588 magnetization 14.6059530 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.053762 electrons x Angstroem Tr[quadrupol] -14322.203465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -2.371479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45334E+00 rms(broyden)= 0.45333E+00 rms(prec ) = 0.47443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 5.5112 2.0259 1.6169 1.6169 0.9460 0.9460 0.6961 0.5904 0.5904 0.1072 0.3987 0.2873 0.2873 0.3145 0.2501 0.2031 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.28077433 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405209.48060644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.79473980 PAW double counting = 61854.62417800 -60230.86588677 entropy T*S EENTRO = -0.01152374 eigenvalues EBANDS = -2298.95454651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.23326424 eV energy without entropy = -408.22174049 energy(sigma->0) = -408.22942299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13860 total energy-change (2. order) :-0.3209983E+01 (-0.2081955E+00) number of electron 674.0000011 magnetization 22.4758425 augmentation part 200.0371247 magnetization 17.3525722 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.019131 electrons x Angstroem Tr[quadrupol] -14322.440374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.729735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61924E+00 rms(broyden)= 0.61922E+00 rms(prec ) = 0.66753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9413 5.6794 2.0542 1.6422 1.6422 0.9482 0.9482 0.6918 0.5944 0.5944 0.4112 0.1072 0.2873 0.2873 0.3173 0.2500 0.2031 0.2051 0.0795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92259208 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405190.91499166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12313185 PAW double counting = 61808.99703006 -60185.92443593 entropy T*S EENTRO = -0.02459822 eigenvalues EBANDS = -2319.00158290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44324762 eV energy without entropy = -411.41864940 energy(sigma->0) = -411.43504822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.1222683E+01 (-0.5963032E-02) number of electron 674.0000011 magnetization 22.7015777 augmentation part 200.0172469 magnetization 18.0525361 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.028683 electrons x Angstroem Tr[quadrupol] -14322.327373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.094066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56220E+00 rms(broyden)= 0.56220E+00 rms(prec ) = 0.59020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 5.6382 2.0339 1.6239 1.6239 0.9448 0.9448 0.7009 0.5924 0.5924 0.4180 0.1072 0.2873 0.2873 0.3188 0.2502 0.2030 0.2054 0.2090 0.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55824790 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405185.89849168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86720174 PAW double counting = 61795.46804327 -60172.48442025 entropy T*S EENTRO = -0.02373721 eigenvalues EBANDS = -2323.53238111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66593021 eV energy without entropy = -412.64219301 energy(sigma->0) = -412.65801781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.1616499E+00 (-0.1076869E-02) number of electron 674.0000011 magnetization 23.1729203 augmentation part 200.0201519 magnetization 18.3930825 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.027158 electrons x Angstroem Tr[quadrupol] -14322.350565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.035904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56182E+00 rms(broyden)= 0.56182E+00 rms(prec ) = 0.59222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8794 5.5790 2.0410 1.6120 1.6120 0.9413 0.9413 0.5529 0.7072 0.5920 0.5920 0.4258 0.2872 0.2872 0.3206 0.1072 0.2500 0.2030 0.2053 0.1656 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61641183 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405187.49883064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.70644839 PAW double counting = 61799.53269466 -60176.54000299 entropy T*S EENTRO = -0.02470209 eigenvalues EBANDS = -2321.99920640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82758014 eV energy without entropy = -412.80287805 energy(sigma->0) = -412.81934611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) : 0.1266073E+00 (-0.5053603E-03) number of electron 674.0000011 magnetization 24.3204668 augmentation part 200.0174246 magnetization 19.2782593 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.027588 electrons x Angstroem Tr[quadrupol] -14322.398530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.052326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55483E+00 rms(broyden)= 0.55483E+00 rms(prec ) = 0.58541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9019 5.5056 2.0687 1.5050 1.5936 1.5936 0.9350 0.9350 0.7065 0.5896 0.5896 0.1072 0.3506 0.3506 0.3895 0.2874 0.2874 0.3144 0.2504 0.2030 0.2053 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59998941 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405190.30054649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83624639 PAW double counting = 61803.30212003 -60180.26948934 entropy T*S EENTRO = -0.02635989 eigenvalues EBANDS = -2319.22254000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70097279 eV energy without entropy = -412.67461290 energy(sigma->0) = -412.69218616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) : 0.2027613E+00 (-0.1706218E-02) number of electron 674.0000011 magnetization 28.3915364 augmentation part 200.0174950 magnetization 22.6728816 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.032086 electrons x Angstroem Tr[quadrupol] -14322.474775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.223872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53345E+00 rms(broyden)= 0.53345E+00 rms(prec ) = 0.56283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 5.7419 3.6398 2.0697 1.5666 1.5666 0.9166 0.9166 0.6777 0.6220 0.6220 0.6098 0.6098 0.1072 0.3882 0.2873 0.2873 0.3158 0.2515 0.2414 0.2045 0.2033 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42843582 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405195.29283784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06640326 PAW double counting = 61808.05737679 -60184.94934445 entropy T*S EENTRO = -0.02857097 eigenvalues EBANDS = -2314.15928121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49821149 eV energy without entropy = -412.46964052 energy(sigma->0) = -412.48868783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14961 total energy-change (2. order) : 0.3203729E+00 (-0.1216393E-01) number of electron 674.0000011 magnetization 32.3156892 augmentation part 200.0665679 magnetization 24.2328017 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.055936 electrons x Angstroem Tr[quadrupol] -14322.594459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -2.133599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51517E+00 rms(broyden)= 0.51516E+00 rms(prec ) = 0.54821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 5.9355 5.4573 2.0292 1.5745 1.5745 0.9123 0.9123 0.7536 0.7536 0.6534 0.6047 0.6047 0.4490 0.1072 0.2873 0.2873 0.3242 0.2543 0.2543 0.2267 0.2031 0.2047 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.51864701 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405204.30798424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.69265206 PAW double counting = 61829.35714395 -60206.34756423 entropy T*S EENTRO = -0.01432648 eigenvalues EBANDS = -2304.45601374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.17783856 eV energy without entropy = -412.16351208 energy(sigma->0) = -412.17306307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15436 total energy-change (2. order) : 0.1900531E-01 (-0.1423487E-01) number of electron 674.0000011 magnetization 37.1561513 augmentation part 200.0955078 magnetization 27.6364026 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.072734 electrons x Angstroem Tr[quadrupol] -14322.626314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -2.774339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57759E+00 rms(broyden)= 0.57758E+00 rms(prec ) = 0.60110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0908 6.9803 5.7557 1.9985 1.6014 1.6014 0.9398 0.9398 0.7837 0.7837 0.6003 0.6003 0.6371 0.4782 0.1072 0.2873 0.2873 0.3259 0.2533 0.2533 0.2458 0.2049 0.2031 0.1720 0.1395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87784431 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405207.39726821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11234953 PAW double counting = 61859.89529273 -60237.23509847 entropy T*S EENTRO = -0.00999186 eigenvalues EBANDS = -2300.78156837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15883325 eV energy without entropy = -412.14884139 energy(sigma->0) = -412.15550263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14283 total energy-change (2. order) : 0.6027981E+00 (-0.7878161E-02) number of electron 674.0000011 magnetization 23.6908724 augmentation part 200.0776898 magnetization 13.3390687 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.081239 electrons x Angstroem Tr[quadrupol] -14322.752269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -3.098767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79899E+00 rms(broyden)= 0.79899E+00 rms(prec ) = 0.81620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 8.2038 1.8542 1.8542 2.0732 1.5683 1.5683 0.9237 0.9237 0.8063 0.8063 0.7167 0.5892 0.5892 0.6004 0.1072 0.2874 0.2874 0.3484 0.3049 0.2571 0.2484 0.2051 0.2031 0.1744 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55337766 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405215.31986698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.11770626 PAW double counting = 61906.65780901 -60284.35547804 entropy T*S EENTRO = 0.00388651 eigenvalues EBANDS = -2292.59307663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55603510 eV energy without entropy = -411.55992162 energy(sigma->0) = -411.55733061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17130 total energy-change (2. order) :-0.1759978E+01 (-0.7843126E-01) number of electron 674.0000011 magnetization 18.1765658 augmentation part 200.1319706 magnetization 11.5136118 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.056023 electrons x Angstroem Tr[quadrupol] -14321.806435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -2.136927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49754E+00 rms(broyden)= 0.49752E+00 rms(prec ) = 0.51941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1414 10.6380 2.2457 2.2457 2.1128 1.6669 1.6669 0.9719 0.9719 0.8604 0.8604 0.5843 0.5843 0.6178 0.6178 0.4315 0.1072 0.2874 0.2874 0.3361 0.3050 0.2561 0.2487 0.2049 0.2032 0.1741 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.51531875 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405166.64364799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.68302546 PAW double counting = 61753.64336280 -60130.79571033 entropy T*S EENTRO = -0.02490395 eigenvalues EBANDS = -2342.07306475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31601291 eV energy without entropy = -413.29110896 energy(sigma->0) = -413.30771159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16212 total energy-change (2. order) :-0.4246468E+00 (-0.2487704E-01) number of electron 674.0000011 magnetization 11.7741164 augmentation part 200.1161649 magnetization 7.6982296 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.022653 electrons x Angstroem Tr[quadrupol] -14320.847131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.661306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54705E+00 rms(broyden)= 0.54703E+00 rms(prec ) = 0.56143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 14.2191 2.2511 2.2511 2.1553 1.7364 1.7364 1.0637 1.0637 0.8399 0.8399 0.5797 0.5797 0.5927 0.5927 0.5399 0.1072 0.3485 0.2873 0.2873 0.3080 0.2570 0.2570 0.2470 0.2049 0.2031 0.1742 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99101712 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405127.68831658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95807641 PAW double counting = 61697.51878880 -60074.84347601 entropy T*S EENTRO = -0.02480493 eigenvalues EBANDS = -2382.03155164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74065972 eV energy without entropy = -413.71585479 energy(sigma->0) = -413.73239141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15843 total energy-change (2. order) :-0.8824345E+00 (-0.1910323E-01) number of electron 674.0000011 magnetization 5.3417916 augmentation part 200.1202533 magnetization 3.5292155 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.016863 electrons x Angstroem Tr[quadrupol] -14320.009688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.441971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48377E+00 rms(broyden)= 0.48376E+00 rms(prec ) = 0.49917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 17.7813 2.1032 2.1032 2.1765 1.7644 1.7644 1.1583 1.1583 0.7986 0.7986 0.5924 0.5924 0.6089 0.6089 0.5628 0.1072 0.3623 0.2873 0.2873 0.3193 0.2896 0.2599 0.2485 0.2050 0.2031 0.1883 0.1749 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09430053 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405091.29387853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78384837 PAW double counting = 61659.86952689 -60037.45186688 entropy T*S EENTRO = 0.00730674 eigenvalues EBANDS = -2419.01193845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62309424 eV energy without entropy = -414.63040098 energy(sigma->0) = -414.62552982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15146 total energy-change (2. order) :-0.7210325E+00 (-0.1311192E-01) number of electron 674.0000011 magnetization 4.6555269 augmentation part 200.1578654 magnetization 3.7089729 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.047496 electrons x Angstroem Tr[quadrupol] -14319.286178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction 0.536278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23017E+00 rms(broyden)= 0.23016E+00 rms(prec ) = 0.24534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 18.0679 2.0929 2.0929 2.1693 1.7553 1.7553 1.1727 1.1727 0.7886 0.7886 0.5934 0.5934 0.6136 0.6136 0.5586 0.3579 0.2873 0.2873 0.1072 0.3146 0.2753 0.2664 0.2486 0.2050 0.2030 0.1868 0.1745 0.1595 0.1152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18855022 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405058.96587091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78429663 PAW double counting = 61634.94085592 -60012.79192761 entropy T*S EENTRO = 0.00987265 eigenvalues EBANDS = -2450.88951077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34412675 eV energy without entropy = -415.35399940 energy(sigma->0) = -415.34741763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10530 total energy-change (2. order) :-0.3068266E+00 (-0.3364628E-03) number of electron 674.0000011 magnetization 4.4653671 augmentation part 200.1662555 magnetization 3.6582031 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.048050 electrons x Angstroem Tr[quadrupol] -14319.173687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 0.542531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21195E+00 rms(broyden)= 0.21195E+00 rms(prec ) = 0.22602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 18.1266 2.1605 2.1605 2.1080 1.7320 1.7320 1.1852 1.1852 0.7528 0.7528 0.5602 0.5602 0.6426 0.6426 0.5868 0.5868 0.5598 0.1072 0.3560 0.2873 0.2873 0.3139 0.2892 0.2563 0.2483 0.2049 0.2032 0.1892 0.1742 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19480111 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405054.59490090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44422927 PAW double counting = 61641.40198247 -60019.34591363 entropy T*S EENTRO = 0.00764307 eigenvalues EBANDS = -2455.13840185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65095335 eV energy without entropy = -415.65859643 energy(sigma->0) = -415.65350104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10620 total energy-change (2. order) :-0.1716748E+00 (-0.4177280E-03) number of electron 674.0000011 magnetization 3.7171332 augmentation part 200.1740857 magnetization 2.9931714 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.058056 electrons x Angstroem Tr[quadrupol] -14319.105291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction 2.907337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19523E+00 rms(broyden)= 0.19523E+00 rms(prec ) = 0.20937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 19.3386 2.1206 2.1206 1.8620 1.7892 1.7892 1.2744 1.2744 1.0016 1.0016 0.6997 0.6997 0.6402 0.6402 0.6051 0.6051 0.5744 0.1072 0.3655 0.2874 0.2874 0.3307 0.3006 0.2733 0.2523 0.2474 0.2049 0.2032 0.1893 0.1742 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.55957605 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405048.63494759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24090950 PAW double counting = 61666.48305846 -60044.63487104 entropy T*S EENTRO = 0.00671907 eigenvalues EBANDS = -2463.22267973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82262817 eV energy without entropy = -415.82934725 energy(sigma->0) = -415.82486787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13511 total energy-change (2. order) :-0.4114407E+00 (-0.2130304E-02) number of electron 674.0000011 magnetization 2.5079527 augmentation part 200.2013265 magnetization 2.0008864 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.051624 electrons x Angstroem Tr[quadrupol] -14318.394897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 1.353021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15777E+00 rms(broyden)= 0.15777E+00 rms(prec ) = 0.16795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 21.0362 2.1127 2.1127 1.8752 1.8752 1.5826 1.5826 1.5337 1.0068 1.0068 0.7300 0.7300 0.6306 0.6306 0.5729 0.5729 0.5950 0.4806 0.1072 0.2874 0.2874 0.3515 0.3091 0.2899 0.2551 0.2482 0.2049 0.2032 0.1897 0.1940 0.1741 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00528088 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405028.05725555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69207279 PAW double counting = 61729.65533931 -60108.40572753 entropy T*S EENTRO = 0.00318291 eigenvalues EBANDS = -2481.50656881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23406889 eV energy without entropy = -416.23725180 energy(sigma->0) = -416.23512986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12965 total energy-change (2. order) :-0.2121776E+00 (-0.1537012E-02) number of electron 674.0000011 magnetization 1.4626577 augmentation part 200.2284039 magnetization 1.2382060 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.057093 electrons x Angstroem Tr[quadrupol] -14317.802759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 0.474285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12170E+00 rms(broyden)= 0.12169E+00 rms(prec ) = 0.13068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3914 22.1500 2.3129 2.3129 1.8172 1.8172 1.6532 1.6532 1.4345 1.0452 1.0452 0.7866 0.7866 0.6333 0.6333 0.6287 0.5508 0.5508 0.5406 0.1072 0.3637 0.2874 0.2874 0.3284 0.3057 0.2709 0.2549 0.2481 0.2049 0.2032 0.1892 0.1738 0.1738 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12652778 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -405008.64531126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34426941 PAW double counting = 61754.01550350 -60133.08347533 entropy T*S EENTRO = 0.00062599 eigenvalues EBANDS = -2499.58399363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44624644 eV energy without entropy = -416.44687244 energy(sigma->0) = -416.44645511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11896 total energy-change (2. order) :-0.1216059E+00 (-0.8434730E-03) number of electron 674.0000011 magnetization 1.1662320 augmentation part 200.2452003 magnetization 1.1737856 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.099462 electrons x Angstroem Tr[quadrupol] -14317.497409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000289 eV added-field ion interaction 4.090597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95051E-01 rms(broyden)= 0.95049E-01 rms(prec ) = 0.98275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 22.3563 2.3995 2.3995 1.8202 1.8202 1.6355 1.6355 1.4297 1.1142 1.1142 0.8478 0.8478 0.6292 0.6292 0.6420 0.5403 0.5403 0.5611 0.5611 0.1072 0.3506 0.2874 0.2874 0.3143 0.2910 0.2690 0.2543 0.2481 0.2049 0.2032 0.1892 0.1742 0.1686 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.74264517 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404992.90466551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13194346 PAW double counting = 61754.84119351 -60133.95151142 entropy T*S EENTRO = 0.00025157 eigenvalues EBANDS = -2518.80731624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56785237 eV energy without entropy = -416.56810393 energy(sigma->0) = -416.56793622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11535 total energy-change (2. order) :-0.1307672E+00 (-0.6883283E-03) number of electron 674.0000011 magnetization 0.9575932 augmentation part 200.2458322 magnetization 1.0250679 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.117741 electrons x Angstroem Tr[quadrupol] -14317.214214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000406 eV added-field ion interaction 6.598852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79819E-01 rms(broyden)= 0.79817E-01 rms(prec ) = 0.81864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 22.7324 2.5193 2.5193 1.8352 1.8352 1.6159 1.5163 1.5163 0.9462 0.9462 0.9808 0.9071 0.9071 0.6358 0.6358 0.6416 0.6416 0.5741 0.5741 0.1072 0.3805 0.3566 0.2874 0.2874 0.3103 0.2912 0.2583 0.2522 0.2478 0.2049 0.2032 0.1893 0.1742 0.1684 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.25078435 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404981.70917098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97361123 PAW double counting = 61756.83266684 -60135.85879070 entropy T*S EENTRO = -0.00055461 eigenvalues EBANDS = -2532.56677287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69861962 eV energy without entropy = -416.69806501 energy(sigma->0) = -416.69843475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12197 total energy-change (2. order) :-0.7361083E-01 (-0.1101060E-02) number of electron 674.0000011 magnetization 0.6470630 augmentation part 200.2405209 magnetization 0.7368574 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.115771 electrons x Angstroem Tr[quadrupol] -14316.709107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction 6.833891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78975E-01 rms(broyden)= 0.78973E-01 rms(prec ) = 0.88677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 23.3910 2.5275 2.5275 2.2839 1.8663 1.8663 1.4463 1.4463 1.2960 1.0380 1.0380 0.7988 0.7988 0.6296 0.6296 0.6579 0.6579 0.5638 0.5638 0.4791 0.1072 0.3550 0.2874 0.2874 0.3126 0.3056 0.2793 0.2563 0.2483 0.2483 0.2049 0.2032 0.1893 0.1742 0.1680 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.48583612 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404967.92088151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89755531 PAW double counting = 61752.83816279 -60131.64160945 entropy T*S EENTRO = -0.00121083 eigenvalues EBANDS = -2546.80968997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77223045 eV energy without entropy = -416.77101962 energy(sigma->0) = -416.77182684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11439 total energy-change (2. order) :-0.8653228E-01 (-0.6471035E-03) number of electron 674.0000011 magnetization 0.5117581 augmentation part 200.2429548 magnetization 0.6334274 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.117575 electrons x Angstroem Tr[quadrupol] -14316.367354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction 6.940336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56847E-01 rms(broyden)= 0.56846E-01 rms(prec ) = 0.61826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 23.7207 2.8417 2.5348 2.5348 1.8714 1.8714 1.4481 1.4481 1.3893 1.1004 1.1004 0.8159 0.8159 0.6823 0.6823 0.6228 0.6228 0.5624 0.5624 0.5260 0.4729 0.1072 0.3551 0.2874 0.2874 0.3160 0.3033 0.2753 0.2551 0.2474 0.2437 0.2049 0.2032 0.1893 0.1742 0.1681 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59226945 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404957.58019154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81305555 PAW double counting = 61739.87349136 -60118.45986482 entropy T*S EENTRO = -0.00081921 eigenvalues EBANDS = -2557.47631062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85876273 eV energy without entropy = -416.85794352 energy(sigma->0) = -416.85848966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11834 total energy-change (2. order) :-0.1180473E+00 (-0.7932538E-03) number of electron 674.0000011 magnetization 0.4492361 augmentation part 200.2440226 magnetization 0.5476564 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.118950 electrons x Angstroem Tr[quadrupol] -14316.069969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction 6.666627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58587E-01 rms(broyden)= 0.58585E-01 rms(prec ) = 0.62736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 23.7695 3.9363 1.8716 1.8716 2.1570 2.1570 1.9307 1.4674 1.4674 1.1185 1.1185 0.8443 0.8443 0.7375 0.7375 0.6255 0.6255 0.5702 0.5702 0.6066 0.5195 0.1072 0.2874 0.2874 0.3492 0.3492 0.3143 0.2950 0.2720 0.2541 0.2477 0.2418 0.2049 0.2032 0.1893 0.1742 0.1681 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31855037 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404948.50298644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69698397 PAW double counting = 61732.09875978 -60110.53971876 entropy T*S EENTRO = -0.00020873 eigenvalues EBANDS = -2566.42779733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97681003 eV energy without entropy = -416.97660130 energy(sigma->0) = -416.97674045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.3191890E-01 (-0.6979291E-03) number of electron 674.0000011 magnetization 0.2696085 augmentation part 200.2414193 magnetization 0.3294955 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.114039 electrons x Angstroem Tr[quadrupol] -14315.760795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction 6.051111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51099E-01 rms(broyden)= 0.51098E-01 rms(prec ) = 0.54647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 23.8377 4.8755 2.1513 2.1513 2.1439 1.8657 1.8657 1.4958 1.4958 1.0593 1.0593 0.8597 0.8597 0.8548 0.8548 0.6302 0.6302 0.6472 0.5633 0.5633 0.5246 0.5049 0.1072 0.2874 0.2874 0.3556 0.3391 0.3112 0.2966 0.2686 0.2543 0.2475 0.2418 0.2049 0.2032 0.1893 0.1742 0.1681 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.70306809 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404940.13650304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64766055 PAW double counting = 61739.45729244 -60117.94640942 entropy T*S EENTRO = -0.00056762 eigenvalues EBANDS = -2574.11287703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00872893 eV energy without entropy = -417.00816130 energy(sigma->0) = -417.00853972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11886 total energy-change (2. order) :-0.7246319E-01 (-0.6524256E-03) number of electron 674.0000011 magnetization 0.1187546 augmentation part 200.2422196 magnetization 0.1682868 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.102508 electrons x Angstroem Tr[quadrupol] -14315.522438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction 5.133438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31124E-01 rms(broyden)= 0.31122E-01 rms(prec ) = 0.32735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 23.9461 5.5333 2.3803 2.3803 2.1240 1.8619 1.8619 1.4754 1.4754 1.0420 1.0420 0.9378 0.9378 0.8367 0.8367 0.6965 0.6315 0.6315 0.5596 0.5596 0.5338 0.5338 0.1072 0.3919 0.2874 0.2874 0.3571 0.3357 0.3104 0.2933 0.2686 0.2542 0.2474 0.2419 0.2049 0.2032 0.1893 0.1742 0.1681 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.78546868 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404933.61784080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55231186 PAW double counting = 61740.15295432 -60118.72189772 entropy T*S EENTRO = -0.00042426 eigenvalues EBANDS = -2579.61137130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08119211 eV energy without entropy = -417.08076785 energy(sigma->0) = -417.08105069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12002 total energy-change (2. order) :-0.1070899E+00 (-0.6660425E-03) number of electron 674.0000011 magnetization 0.0232086 augmentation part 200.2471586 magnetization 0.0623055 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.088506 electrons x Angstroem Tr[quadrupol] -14315.303187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 4.168158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23098E-01 rms(broyden)= 0.23097E-01 rms(prec ) = 0.26182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 24.0385 6.8307 2.4723 2.4723 2.1384 1.8644 1.8644 1.4712 1.4712 1.1798 1.1798 1.0029 1.0029 0.8218 0.8218 0.6314 0.6314 0.6915 0.6394 0.6394 0.5608 0.5608 0.5149 0.1072 0.2874 0.2874 0.3706 0.3539 0.3148 0.2953 0.2953 0.2676 0.2542 0.2475 0.2416 0.2049 0.2032 0.1893 0.1742 0.1681 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.82026679 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404927.55365526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43263866 PAW double counting = 61737.73344051 -60116.33652465 entropy T*S EENTRO = -0.00026055 eigenvalues EBANDS = -2584.66379462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18828201 eV energy without entropy = -417.18802147 energy(sigma->0) = -417.18819516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11614 total energy-change (2. order) :-0.6467973E-01 (-0.4117789E-03) number of electron 674.0000011 magnetization -0.0221064 augmentation part 200.2452064 magnetization 0.0134978 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.076110 electrons x Angstroem Tr[quadrupol] -14315.174232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 3.357303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19830E-01 rms(broyden)= 0.19829E-01 rms(prec ) = 0.22382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 24.0350 8.4998 2.4092 2.4092 2.3082 1.8659 1.8659 1.4830 1.4830 1.2795 1.2795 1.0289 1.0289 0.8352 0.8352 0.6322 0.6322 0.6847 0.6721 0.6721 0.5618 0.5618 0.5256 0.1072 0.4223 0.2874 0.2874 0.3546 0.3349 0.3106 0.2948 0.2766 0.2659 0.2539 0.2475 0.2417 0.2049 0.2032 0.1893 0.1742 0.1681 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00947120 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404924.75659007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37702974 PAW double counting = 61736.21204242 -60114.77545315 entropy T*S EENTRO = -0.00005152 eigenvalues EBANDS = -2586.69901745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25296174 eV energy without entropy = -417.25291022 energy(sigma->0) = -417.25294456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.6028706E-01 (-0.2472986E-03) number of electron 674.0000011 magnetization -0.0415949 augmentation part 200.2429664 magnetization -0.0104736 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.065629 electrons x Angstroem Tr[quadrupol] -14315.096133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 2.699154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12686E-01 rms(broyden)= 0.12685E-01 rms(prec ) = 0.14291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 24.0585 9.9320 2.4374 2.4374 2.3476 1.8649 1.8649 1.4821 1.4821 1.2988 1.2988 1.0321 1.0321 0.8496 0.8496 0.7260 0.7260 0.6338 0.6338 0.7100 0.5601 0.5601 0.5906 0.5291 0.1072 0.3710 0.3568 0.2874 0.2874 0.3167 0.3091 0.2945 0.2032 0.2049 0.2683 0.2548 0.2417 0.2506 0.2473 0.1893 0.1742 0.1681 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.35136566 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404923.33266197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32382269 PAW double counting = 61737.75809369 -60116.31882282 entropy T*S EENTRO = -0.00012991 eigenvalues EBANDS = -2587.47452326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31324880 eV energy without entropy = -417.31311889 energy(sigma->0) = -417.31320550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11013 total energy-change (2. order) :-0.5655920E-01 (-0.1101094E-03) number of electron 674.0000011 magnetization -0.1148795 augmentation part 200.2418468 magnetization -0.0893275 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.058913 electrons x Angstroem Tr[quadrupol] -14315.065926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 2.247153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92100E-02 rms(broyden)= 0.92097E-02 rms(prec ) = 0.98075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 24.2326 10.7089 2.5919 2.5919 2.3105 1.8634 1.8634 1.6047 1.4763 1.4763 1.0030 1.0030 1.0283 1.0283 0.8276 0.8276 0.7342 0.7342 0.6338 0.6338 0.5600 0.5600 0.5924 0.5924 0.4574 0.1072 0.2874 0.2874 0.3616 0.3499 0.3125 0.3066 0.2938 0.2680 0.2049 0.2032 0.2542 0.2476 0.2413 0.2438 0.1893 0.1742 0.1681 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89938961 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404922.87943986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26848055 PAW double counting = 61737.90726439 -60116.48320560 entropy T*S EENTRO = -0.00011699 eigenvalues EBANDS = -2587.46178720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36980800 eV energy without entropy = -417.36969101 energy(sigma->0) = -417.36976900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.3690660E-01 (-0.4860190E-04) number of electron 674.0000011 magnetization -0.1354726 augmentation part 200.2429111 magnetization -0.1000644 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.052638 electrons x Angstroem Tr[quadrupol] -14315.056749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 1.850758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87013E-02 rms(broyden)= 0.87010E-02 rms(prec ) = 0.90065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5684 24.2900 11.2626 2.7780 2.7780 1.7856 1.7856 1.7871 1.6799 1.6799 0.8527 0.8527 0.8485 0.8485 0.6868 0.6868 0.5933 0.5933 0.6079 0.6079 0.4825 0.4059 0.4059 0.1323 0.3687 0.3484 0.3358 0.1646 0.1682 0.1750 0.3120 0.1896 0.2072 0.2026 0.2912 0.2912 0.2684 0.2538 0.2470 0.2427 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50301472 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404922.88483783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22932376 PAW double counting = 61737.14155951 -60115.73963925 entropy T*S EENTRO = -0.00021162 eigenvalues EBANDS = -2587.03553100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40671460 eV energy without entropy = -417.40650298 energy(sigma->0) = -417.40664406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9523 total energy-change (2. order) :-0.1333498E-01 (-0.1354478E-04) number of electron 674.0000011 magnetization -0.0855945 augmentation part 200.2429701 magnetization -0.0451240 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.046816 electrons x Angstroem Tr[quadrupol] -14315.053491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 1.506357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91711E-02 rms(broyden)= 0.91710E-02 rms(prec ) = 0.10667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 24.1984 11.5517 2.7936 2.7936 1.7788 1.7788 1.9566 1.6950 1.6950 0.8399 0.8399 0.9114 0.9114 0.7329 0.7329 0.5836 0.5836 0.6367 0.6367 0.5085 0.4598 0.1256 0.4134 0.4049 0.3672 0.3475 0.1646 0.1682 0.1751 0.1895 0.2074 0.2026 0.3164 0.3085 0.2982 0.2378 0.2427 0.2469 0.2538 0.2676 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15863031 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404923.23672600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21649289 PAW double counting = 61737.56898172 -60116.17427717 entropy T*S EENTRO = -0.00025455 eigenvalues EBANDS = -2586.33250389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42004958 eV energy without entropy = -417.41979503 energy(sigma->0) = -417.41996473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8790 total energy-change (2. order) :-0.5024303E-02 (-0.7226789E-05) number of electron 674.0000011 magnetization -0.0360676 augmentation part 200.2427577 magnetization -0.0077288 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.043542 electrons x Angstroem Tr[quadrupol] -14315.065937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 1.401021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60047E-02 rms(broyden)= 0.60046E-02 rms(prec ) = 0.73832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 24.0978 11.7381 2.7186 2.7186 2.3702 1.7828 1.7828 1.7024 1.7024 1.2063 0.8460 0.8460 0.7638 0.7638 0.7261 0.7261 0.6823 0.5832 0.5832 0.5513 0.4777 0.4404 0.1278 0.3874 0.3874 0.3571 0.3341 0.1646 0.1682 0.1751 0.3174 0.1895 0.2070 0.2026 0.3039 0.2975 0.2739 0.2676 0.2537 0.2469 0.2377 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.05330365 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404923.86234974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21522265 PAW double counting = 61737.06359129 -60115.65834065 entropy T*S EENTRO = -0.00028665 eigenvalues EBANDS = -2585.61582154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42507388 eV energy without entropy = -417.42478724 energy(sigma->0) = -417.42497833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8412 total energy-change (2. order) :-0.3137367E-02 (-0.5264457E-05) number of electron 674.0000011 magnetization -0.0226792 augmentation part 200.2422458 magnetization -0.0083434 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.039872 electrons x Angstroem Tr[quadrupol] -14315.077887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 1.163980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35667E-02 rms(broyden)= 0.35665E-02 rms(prec ) = 0.45413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5392 24.0694 11.8271 3.0593 2.5305 2.5305 1.7888 1.7888 1.7039 1.7039 1.4299 0.8527 0.8527 0.8030 0.8030 0.7052 0.7052 0.7227 0.5838 0.5838 0.5626 0.5626 0.5092 0.1368 0.3859 0.3859 0.3674 0.3451 0.3451 0.1648 0.1682 0.1752 0.1897 0.3122 0.3049 0.2945 0.2067 0.2026 0.2737 0.2537 0.2468 0.2431 0.2372 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81627135 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404924.67421936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21653336 PAW double counting = 61736.28908042 -60114.87334481 entropy T*S EENTRO = -0.00026417 eigenvalues EBANDS = -2584.58187515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42821125 eV energy without entropy = -417.42794708 energy(sigma->0) = -417.42812319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7494 total energy-change (2. order) :-0.1246392E-02 (-0.2386833E-05) number of electron 674.0000011 magnetization -0.0169125 augmentation part 200.2421054 magnetization -0.0078524 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.037382 electrons x Angstroem Tr[quadrupol] -14315.085752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 0.979743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27354E-02 rms(broyden)= 0.27352E-02 rms(prec ) = 0.34187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 24.0503 11.9021 3.5564 2.5585 2.5585 1.7903 1.7903 1.7133 1.7133 1.6374 1.0290 0.8449 0.8449 0.7295 0.7295 0.7288 0.7288 0.5823 0.5823 0.6156 0.6156 0.5127 0.1345 0.3898 0.3898 0.3898 0.3601 0.3601 0.1647 0.1682 0.1751 0.1897 0.2067 0.2026 0.3142 0.3142 0.2930 0.2930 0.2371 0.2428 0.2470 0.2538 0.2680 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63203956 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404925.27535833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21779865 PAW double counting = 61735.90649796 -60114.48990661 entropy T*S EENTRO = -0.00027131 eigenvalues EBANDS = -2583.79986466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42945764 eV energy without entropy = -417.42918633 energy(sigma->0) = -417.42936721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7486 total energy-change (2. order) :-0.8604461E-03 (-0.2560749E-05) number of electron 674.0000011 magnetization -0.0061592 augmentation part 200.2421750 magnetization -0.0003157 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.034720 electrons x Angstroem Tr[quadrupol] -14315.089767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 0.702795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19723E-02 rms(broyden)= 0.19720E-02 rms(prec ) = 0.21972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 18.5940 11.8267 3.5485 2.3879 2.1365 1.7815 1.7815 1.3530 1.3530 1.1945 0.8733 0.8733 0.8836 0.6334 0.6334 0.5641 0.5641 0.5547 0.5547 0.4940 0.1324 0.3680 0.3680 0.3912 0.3728 0.1645 0.1681 0.1751 0.1897 0.2050 0.3207 0.3114 0.2990 0.2856 0.2695 0.2364 0.2411 0.2472 0.2562 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35509778 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404925.94650524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21933278 PAW double counting = 61735.60239694 -60114.18856670 entropy T*S EENTRO = -0.00025721 eigenvalues EBANDS = -2582.85142356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43031809 eV energy without entropy = -417.43006088 energy(sigma->0) = -417.43023235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6793 total energy-change (2. order) :-0.2257399E-03 (-0.1102121E-05) number of electron 674.0000011 magnetization 0.0012341 augmentation part 200.2420965 magnetization 0.0045872 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.031935 electrons x Angstroem Tr[quadrupol] -14315.157118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.885103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15099E-02 rms(broyden)= 0.15096E-02 rms(prec ) = 0.19332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 18.6630 11.8559 3.9864 2.3629 2.2254 1.4056 1.4056 1.6386 1.6386 1.4585 0.8920 0.8920 0.9007 0.7136 0.7136 0.5528 0.5528 0.5748 0.5748 0.4971 0.1299 0.4081 0.3785 0.3785 0.3740 0.1645 0.1681 0.1749 0.1898 0.2048 0.3354 0.3205 0.3063 0.2973 0.2802 0.2687 0.2558 0.2366 0.2389 0.2475 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53741098 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.32383434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22107927 PAW double counting = 61735.55478053 -60114.14019048 entropy T*S EENTRO = -0.00025798 eigenvalues EBANDS = -2583.65913891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43054383 eV energy without entropy = -417.43028585 energy(sigma->0) = -417.43045783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6649 total energy-change (2. order) :-0.2042338E-03 (-0.6691627E-06) number of electron 674.0000011 magnetization -0.0047066 augmentation part 200.2420099 magnetization -0.0028665 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.029557 electrons x Angstroem Tr[quadrupol] -14315.186951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 2.273837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13856E-02 rms(broyden)= 0.13853E-02 rms(prec ) = 0.19766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 18.7722 11.8728 4.1458 2.4327 2.2248 1.6676 1.6676 1.3803 1.3803 1.5601 0.8848 0.8848 0.9330 0.8395 0.6762 0.5662 0.5662 0.5889 0.5889 0.5359 0.4716 0.1293 0.3964 0.3716 0.3716 0.3729 0.1645 0.1681 0.1749 0.1898 0.2047 0.3208 0.3166 0.2979 0.2885 0.2789 0.2680 0.2318 0.2559 0.2376 0.2481 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92614959 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.56886261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22184993 PAW double counting = 61735.63485570 -60114.22165680 entropy T*S EENTRO = -0.00025373 eigenvalues EBANDS = -2583.80243724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43074806 eV energy without entropy = -417.43049434 energy(sigma->0) = -417.43066349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5058 total energy-change (2. order) :-0.2548664E-03 (-0.2804462E-06) number of electron 674.0000011 magnetization -0.0078500 augmentation part 200.2419656 magnetization -0.0047454 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.029227 electrons x Angstroem Tr[quadrupol] -14315.197163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.422845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78262E-03 rms(broyden)= 0.78202E-03 rms(prec ) = 0.83170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 18.8790 11.8789 4.2241 2.4440 2.1827 1.3865 1.3865 1.6648 1.6648 1.5943 1.2883 0.8852 0.8852 0.8604 0.7120 0.6015 0.6015 0.5675 0.5675 0.5589 0.0759 0.4507 0.4121 0.3905 0.3905 0.3704 0.3704 0.1645 0.1680 0.1742 0.1893 0.3210 0.2034 0.2150 0.3086 0.2977 0.2870 0.2380 0.2420 0.2478 0.2561 0.2661 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.07515739 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.64805045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22185553 PAW double counting = 61735.65165252 -60114.23931258 entropy T*S EENTRO = -0.00025100 eigenvalues EBANDS = -2583.87166144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43100293 eV energy without entropy = -417.43075193 energy(sigma->0) = -417.43091926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6397 total energy-change (2. order) :-0.2814001E-03 (-0.3501280E-06) number of electron 674.0000011 magnetization -0.0105591 augmentation part 200.2418105 magnetization -0.0071712 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.029262 electrons x Angstroem Tr[quadrupol] -14315.202553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.513097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15012E-02 rms(broyden)= 0.15009E-02 rms(prec ) = 0.20505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 19.7090 11.8807 4.2063 2.5331 2.2255 1.4113 1.4113 1.6975 1.6975 1.6931 1.3681 0.8743 0.8743 0.8502 0.7269 0.6154 0.6154 0.5685 0.5685 0.0457 0.5120 0.5120 0.4462 0.4269 0.4269 0.3859 0.3684 0.1646 0.1681 0.1744 0.1930 0.1897 0.2056 0.3245 0.3150 0.2991 0.2991 0.2758 0.2675 0.2606 0.2365 0.2508 0.2413 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.16540984 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.74637489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22191599 PAW double counting = 61735.55352629 -60114.14095287 entropy T*S EENTRO = -0.00024162 eigenvalues EBANDS = -2583.86417417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43128433 eV energy without entropy = -417.43104271 energy(sigma->0) = -417.43120379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3539 total energy-change (2. order) :-0.1125801E-03 (-0.6554697E-07) number of electron 674.0000011 magnetization -0.0080166 augmentation part 200.2418009 magnetization -0.0038619 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.029195 electrons x Angstroem Tr[quadrupol] -14315.201154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.507356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12990E-02 rms(broyden)= 0.12987E-02 rms(prec ) = 0.17578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 13.0976 11.0640 3.3477 2.4835 2.3081 1.5716 1.5716 1.4446 1.1868 0.9478 0.9478 1.0507 0.8302 0.7164 0.7164 0.6218 0.6218 0.6066 0.6066 0.0613 0.4948 0.4629 0.3865 0.3570 0.3570 0.1646 0.1681 0.1743 0.1856 0.1894 0.3271 0.3119 0.2979 0.2924 0.2717 0.2665 0.2488 0.2367 0.2450 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15966854 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.77448875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22188909 PAW double counting = 61735.57142879 -60114.15918292 entropy T*S EENTRO = -0.00024472 eigenvalues EBANDS = -2583.83007404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43139691 eV energy without entropy = -417.43115219 energy(sigma->0) = -417.43131534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2933 total energy-change (2. order) :-0.4439606E-04 (-0.1779938E-07) number of electron 674.0000011 magnetization -0.0073789 augmentation part 200.2418302 magnetization -0.0039915 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.029076 electrons x Angstroem Tr[quadrupol] -14315.197462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.497065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57862E-03 rms(broyden)= 0.57783E-03 rms(prec ) = 0.59033E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 13.4775 10.9233 3.4671 2.4780 2.4780 1.5461 1.5461 1.5415 1.5415 1.1541 0.9123 0.9123 0.8293 0.7073 0.7073 0.6190 0.6190 0.6176 0.6044 0.6044 0.0497 0.4316 0.4182 0.3837 0.3527 0.3527 0.1646 0.1681 0.1743 0.1847 0.1894 0.3267 0.3098 0.2964 0.2920 0.2718 0.2663 0.2491 0.2444 0.2423 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14937753 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.72472641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22175688 PAW double counting = 61735.58482510 -60114.17241762 entropy T*S EENTRO = -0.00024744 eigenvalues EBANDS = -2583.86961645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43144131 eV energy without entropy = -417.43119387 energy(sigma->0) = -417.43135883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.2171581E-03 (-0.8878195E-07) number of electron 674.0000011 magnetization -0.0067886 augmentation part 200.2418219 magnetization -0.0038582 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.029131 electrons x Angstroem Tr[quadrupol] -14315.190340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.414874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61090E-03 rms(broyden)= 0.61021E-03 rms(prec ) = 0.74662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 13.4940 10.9053 3.4426 2.6873 2.6873 1.9807 1.5419 1.5419 1.4641 1.2440 0.9073 0.9073 0.8132 0.8132 0.7181 0.7181 0.6360 0.6360 0.6124 0.6124 0.0499 0.5144 0.4529 0.3877 0.3596 0.3596 0.1646 0.1681 0.1744 0.1840 0.1894 0.3391 0.3255 0.3044 0.2963 0.2873 0.2724 0.2656 0.2365 0.2496 0.2444 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06718666 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.77665157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22176854 PAW double counting = 61735.53110274 -60114.11855955 entropy T*S EENTRO = -0.00024635 eigenvalues EBANDS = -2583.73586605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43165846 eV energy without entropy = -417.43141212 energy(sigma->0) = -417.43157635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4122 total energy-change (2. order) :-0.2385438E-03 (-0.1072736E-06) number of electron 674.0000011 magnetization -0.0052493 augmentation part 200.2417826 magnetization -0.0026317 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.029361 electrons x Angstroem Tr[quadrupol] -14315.176837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.258736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60498E-03 rms(broyden)= 0.60429E-03 rms(prec ) = 0.78099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 13.5275 10.9061 3.6851 3.1888 2.5368 2.2020 1.5495 1.5495 1.4660 1.3251 0.9197 0.9197 0.8598 0.8507 0.7144 0.7144 0.6346 0.6346 0.6144 0.5764 0.5764 0.0504 0.4747 0.4041 0.3815 0.3561 0.3561 0.1646 0.1682 0.1744 0.1839 0.1894 0.3299 0.3246 0.3071 0.2929 0.2871 0.2722 0.2656 0.2360 0.2496 0.2441 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91104897 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.78934433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22167952 PAW double counting = 61735.55127069 -60114.13896662 entropy T*S EENTRO = -0.00024706 eigenvalues EBANDS = -2583.56694528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43189701 eV energy without entropy = -417.43164994 energy(sigma->0) = -417.43181465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3845 total energy-change (2. order) :-0.1650194E-03 (-0.7623573E-07) number of electron 674.0000011 magnetization -0.0058473 augmentation part 200.2417371 magnetization -0.0037656 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.029336 electrons x Angstroem Tr[quadrupol] -14315.168213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.169310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34013E-03 rms(broyden)= 0.33889E-03 rms(prec ) = 0.35447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 13.3348 10.7439 4.2886 3.2600 2.4328 2.3337 1.5759 1.5759 1.4265 1.4265 1.1126 0.9395 0.9395 0.8311 0.7559 0.6281 0.6281 0.6734 0.6734 0.5967 0.5967 0.0469 0.5420 0.4404 0.3798 0.3657 0.3657 0.1646 0.1682 0.1742 0.1840 0.1894 0.3353 0.3271 0.3054 0.2990 0.2872 0.2330 0.2507 0.2411 0.2441 0.2647 0.2678 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82162247 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.79980329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22166908 PAW double counting = 61735.56629523 -60114.15414590 entropy T*S EENTRO = -0.00024688 eigenvalues EBANDS = -2583.46705983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43206203 eV energy without entropy = -417.43181514 energy(sigma->0) = -417.43197973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3013 total energy-change (2. order) :-0.1042311E-03 (-0.3051780E-07) number of electron 674.0000011 magnetization -0.0048386 augmentation part 200.2417463 magnetization -0.0028094 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.029429 electrons x Angstroem Tr[quadrupol] -14315.156428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.000586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34174E-03 rms(broyden)= 0.34051E-03 rms(prec ) = 0.35189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1041 12.0680 3.8797 3.8797 2.7656 2.3147 1.7391 1.1478 1.1478 1.2303 1.0874 1.0874 1.0262 0.8544 0.8104 0.7788 0.6333 0.6333 0.6424 0.0265 0.5669 0.4940 0.4940 0.4356 0.3897 0.3700 0.1646 0.1681 0.1814 0.1876 0.2020 0.3335 0.3122 0.3025 0.2911 0.2346 0.2535 0.2422 0.2445 0.2706 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.65289798 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.78972817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22153496 PAW double counting = 61735.55100204 -60114.13883482 entropy T*S EENTRO = -0.00024883 eigenvalues EBANDS = -2583.30839654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43216626 eV energy without entropy = -417.43191743 energy(sigma->0) = -417.43208332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6667237E-04 (-0.3118882E-07) number of electron 674.0000011 magnetization -0.0035812 augmentation part 200.2417425 magnetization -0.0019642 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.029457 electrons x Angstroem Tr[quadrupol] -14315.145635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 1.826680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28039E-03 rms(broyden)= 0.27890E-03 rms(prec ) = 0.28319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 12.0735 4.5506 4.5506 2.7848 2.2138 1.7230 1.1866 1.1866 1.5275 1.2221 1.0675 1.0675 0.9601 0.7777 0.7777 0.7509 0.5783 0.5783 0.0265 0.6110 0.5319 0.5319 0.4898 0.4144 0.3870 0.3583 0.1646 0.1682 0.1773 0.1876 0.1974 0.3229 0.3102 0.3027 0.2915 0.2349 0.2533 0.2713 0.2713 0.2426 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47899221 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.80746581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22156294 PAW double counting = 61735.54038817 -60114.12819778 entropy T*S EENTRO = -0.00024786 eigenvalues EBANDS = -2583.11687190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43223293 eV energy without entropy = -417.43198507 energy(sigma->0) = -417.43215031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) :-0.7738703E-04 (-0.5224526E-07) number of electron 674.0000011 magnetization -0.0030320 augmentation part 200.2417426 magnetization -0.0018525 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.029926 electrons x Angstroem Tr[quadrupol] -14315.088971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.784323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35701E-03 rms(broyden)= 0.35583E-03 rms(prec ) = 0.47439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 12.0770 5.0318 5.0318 2.7864 2.1772 2.1772 1.6408 1.2088 1.2088 1.1952 1.0592 1.0592 0.9668 0.8052 0.8052 0.7858 0.0217 0.5858 0.5858 0.6110 0.5433 0.5001 0.5001 0.4396 0.3873 0.3613 0.1645 0.1682 0.1773 0.1876 0.1974 0.3392 0.3169 0.3101 0.2941 0.2941 0.2348 0.2527 0.2697 0.2717 0.2424 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43663502 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.79939490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22148506 PAW double counting = 61735.54952341 -60114.13726388 entropy T*S EENTRO = -0.00024757 eigenvalues EBANDS = -2582.08265456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43231032 eV energy without entropy = -417.43206275 energy(sigma->0) = -417.43222779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3483 total energy-change (2. order) :-0.4738061E-04 (-0.5089709E-07) number of electron 674.0000011 magnetization -0.0025980 augmentation part 200.2417374 magnetization -0.0016167 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.029792 electrons x Angstroem Tr[quadrupol] -14315.064718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.336384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20933E-03 rms(broyden)= 0.20730E-03 rms(prec ) = 0.25727E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 12.0929 6.0039 4.6940 2.8158 2.3681 2.3681 1.1700 1.1700 1.5872 1.1823 1.0467 1.0467 0.9927 0.8319 0.8319 0.7916 0.6320 0.6320 0.0206 0.5994 0.5994 0.5998 0.4552 0.4552 0.3876 0.3876 0.3655 0.3571 0.1647 0.1682 0.1773 0.1872 0.1963 0.3172 0.3120 0.3015 0.2895 0.2320 0.2714 0.2714 0.2501 0.2428 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98869550 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.78486078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22138992 PAW double counting = 61735.56440777 -60114.15222859 entropy T*S EENTRO = -0.00024977 eigenvalues EBANDS = -2581.64911885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43235770 eV energy without entropy = -417.43210793 energy(sigma->0) = -417.43227444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2642 total energy-change (2. order) :-0.1400513E-04 (-0.1393457E-07) number of electron 674.0000011 magnetization -0.0018917 augmentation part 200.2417312 magnetization -0.0010755 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.029703 electrons x Angstroem Tr[quadrupol] -14315.059806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.246755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21250E-03 rms(broyden)= 0.21052E-03 rms(prec ) = 0.28606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 12.1050 6.7682 4.7629 2.8102 2.5033 2.5033 1.1607 1.1607 1.4269 1.3616 1.2382 0.9802 0.9802 0.7018 0.7018 0.8594 0.8370 0.7715 0.6325 0.6325 0.0220 0.5760 0.4992 0.4992 0.4536 0.4196 0.3874 0.3516 0.1646 0.1682 0.1775 0.1855 0.1892 0.3194 0.3133 0.3049 0.2898 0.2297 0.2781 0.2725 0.2597 0.2452 0.2452 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89906713 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.78477377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22138126 PAW double counting = 61735.56275410 -60114.15051758 entropy T*S EENTRO = -0.00025033 eigenvalues EBANDS = -2581.55963963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43237170 eV energy without entropy = -417.43212138 energy(sigma->0) = -417.43228826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2655 total energy-change (2. order) :-0.9491487E-05 (-0.1500526E-07) number of electron 674.0000011 magnetization -0.0018917 augmentation part 200.2417312 magnetization -0.0010755 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.029613 electrons x Angstroem Tr[quadrupol] -14315.059590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.246007 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89831896 Ewald energy TEWEN = 355058.42897379 -Hartree energ DENC = -404926.79146410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22140016 PAW double counting = 61735.56319655 -60114.15097338 entropy T*S EENTRO = -0.00025025 eigenvalues EBANDS = -2581.55221624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43238119 eV energy without entropy = -417.43213095 energy(sigma->0) = -417.43229778 -------------------------------------------------------------------------------------------------------- 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 -73.9286 2 -73.9191 3 -73.9256 4 -73.9306 5 -73.9235 6 -73.9170 7 -73.9204 8 -73.9177 9 -73.9372 10 -73.9197 11 -73.9304 12 -73.9154 13 -73.9307 14 -73.9352 15 -73.9317 16 -73.9250 17 -74.4477 18 -74.4533 19 -74.4330 20 -74.4385 21 -74.4429 22 -74.4422 23 -74.4300 24 -74.4527 25 -74.4355 26 -74.4377 27 -74.4441 28 -74.4413 29 -74.4517 30 -74.4537 31 -74.4506 32 -74.4403 33 -74.4470 34 -74.4342 35 -74.4621 36 -74.4462 37 -74.4445 38 -74.4360 39 -74.4391 40 -74.4494 41 -74.4311 42 -74.4295 43 -74.4369 44 -74.4272 45 -74.4249 46 -74.4411 47 -74.4885 48 -74.4332 49 -73.9050 50 -73.9312 51 -73.9568 52 -73.9478 53 -74.1073 54 -73.8932 55 -73.9294 56 -73.9427 57 -73.9429 58 -73.9210 59 -73.9393 60 -73.9190 61 -73.9406 62 -73.9435 63 -73.9057 64 -73.9424 65 -40.2405 66 -40.0728 67 -39.6673 68 -40.5611 69 -76.7399 70 -76.8181 71 -76.7329 72 -75.7301 73 -94.9255 E-fermi : -0.2749 XC(G=0): -5.1172 alpha+bet : -5.3834 Fermi energy: -0.2749168100 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4253 1.00000 2 -21.2967 1.00000 3 -20.8404 1.00000 4 -20.5860 1.00000 5 -12.5663 1.00000 6 -9.9496 1.00000 7 -9.8708 1.00000 8 -9.1558 1.00000 9 -8.5201 1.00000 10 -8.0435 1.00000 11 -8.0369 1.00000 12 -8.0343 1.00000 13 -8.0330 1.00000 14 -8.0296 1.00000 15 -8.0264 1.00000 16 -7.4577 1.00000 17 -7.3564 1.00000 18 -7.2182 1.00000 19 -7.1097 1.00000 20 -7.1047 1.00000 21 -7.1003 1.00000 22 -7.0058 1.00000 23 -6.9622 1.00000 24 -6.9600 1.00000 25 -6.9573 1.00000 26 -6.9486 1.00000 27 -6.9445 1.00000 28 -6.9425 1.00000 29 -6.9398 1.00000 30 -6.9318 1.00000 31 -6.8724 1.00000 32 -6.5081 1.00000 33 -6.5005 1.00000 34 -6.4983 1.00000 35 -6.3686 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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) -37.76514 E6 (eV) : -19.9723 E8 (eV) : -17.7928 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390471.20131390155.50450************ -227.79699 -207.68571 0.53299 Hartree400748.20071400460.23999************ -171.14739 -177.12436 30.48674 E(xc) -2991.76289 -2991.65354 -3009.79315 -0.22081 -0.14569 -0.15941 Local ************************809700.76901 386.90886 389.19170 -37.08061 n-local 306.58320 300.66262 241.48005 1.08518 2.40668 2.03151 augment 3337.66484 3338.75244 3449.01027 0.26571 -1.43621 -0.53206 Kinetic 9882.84997 9865.75328 10139.84492 10.75896 -3.90500 5.12662 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.74116 -39.67324 -26.83667 0.02273 0.01780 -0.01491 ------------------------------------------------------------------------------------- Total -65.52309 -66.41481 -1.98149 -0.12374 1.31921 0.39088 in kB -33.94470 -34.40666 -1.02652 -0.06411 0.68343 0.20250 external pressure = -23.13 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.553E+00 0.871E-01 0.288E+04 0.536E+00 -.727E-01 -.288E+04 0.174E-01 -.126E-01 -.105E+01 0.456E-03 0.199E-03 -.298E-02 0.392E+00 0.393E+00 0.288E+04 -.394E+00 -.373E+00 -.288E+04 0.251E-02 -.157E-01 -.993E+00 -.282E-04 0.915E-05 -.281E-02 0.938E+00 -.409E+00 0.287E+04 -.892E+00 0.411E+00 -.287E+04 -.441E-01 0.292E-02 -.103E+01 -.399E-03 0.281E-03 -.301E-02 0.151E+01 -.276E-01 0.287E+04 -.150E+01 0.618E-01 -.287E+04 -.766E-02 -.306E-01 -.101E+01 -.546E-03 -.161E-03 -.263E-02 0.665E+00 0.176E+00 0.288E+04 -.670E+00 -.186E+00 -.287E+04 -.108E-02 0.127E-01 -.106E+01 0.464E-03 0.245E-03 -.291E-02 0.115E+01 0.180E+01 0.287E+04 -.112E+01 -.174E+01 -.287E+04 -.313E-01 -.620E-01 -.108E+01 -.139E-03 -.556E-03 -.268E-02 0.160E+00 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-.276E-04 -.522E-04 0.149E-02 ----------------------------------------------------------------------------------------------- -.470E+02 -.116E+02 0.198E+02 -.227E-12 0.412E-12 0.105E-10 0.470E+02 0.116E+02 -.194E+02 0.496E-04 -.255E-03 -.330E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99208 6.36146 0.03335 0.001021 0.001979 -0.018017 9.60840 8.76291 0.02892 0.001107 0.004418 -0.018870 8.22312 6.36219 0.03797 0.001290 0.005197 -0.014039 6.83552 8.76211 0.03960 0.003027 0.003455 -0.001316 12.37796 3.96031 0.03537 -0.006148 0.003669 -0.022464 10.99476 1.55957 0.03639 -0.000638 -0.001131 -0.007263 9.60829 3.96172 0.03505 0.003197 0.001794 -0.008518 2.67745 1.56086 0.02743 0.001739 -0.004030 -0.020512 15.15205 8.76230 0.04348 0.001015 0.004543 -0.002413 13.76353 6.36266 0.03407 0.000839 0.006989 -0.022514 12.37785 8.76256 0.03505 0.000773 0.003127 -0.016992 5.45103 6.36129 0.03648 0.002012 0.007116 -0.014234 8.22159 1.56035 0.03512 0.003946 0.001595 -0.010717 6.83742 3.96081 0.04039 0.006007 0.000715 -0.019745 5.44992 1.55958 0.03575 0.003202 0.000361 -0.020627 4.06425 3.95996 0.03482 0.000945 0.003530 -0.033010 12.37792 7.15885 2.32626 0.000115 0.000555 0.002875 10.99001 4.75739 2.33104 0.002376 -0.004931 0.004719 9.60604 7.16112 2.32857 0.005739 0.003646 0.001306 13.76448 4.75856 2.32108 -0.002266 -0.000533 -0.013744 10.99261 9.55830 2.32969 -0.001029 -0.002280 0.007765 4.06423 2.35643 2.32447 -0.002992 -0.005635 -0.013027 8.22333 9.55875 2.32396 0.005551 -0.002633 0.012721 12.37951 2.35439 2.32847 -0.006547 -0.015462 -0.009127 8.22054 4.76023 2.33445 0.000961 -0.002816 -0.000289 6.83357 7.15689 2.33692 -0.003291 -0.006160 0.009982 5.45042 4.75809 2.32939 -0.004230 -0.004037 -0.008200 15.15360 7.15636 2.33390 -0.000797 -0.007083 0.011322 9.60925 2.35574 2.32851 0.000799 -0.011619 0.010747 13.76418 9.55866 2.33146 -0.000741 -0.007067 0.011774 6.83565 2.35769 2.33162 0.002930 -0.006334 -0.000462 16.53767 9.54810 2.34377 0.001201 -0.010580 0.018563 5.45596 3.14884 4.58266 -0.017198 -0.019945 -0.025263 4.05805 5.54826 4.57217 -0.006952 -0.017393 -0.031702 2.66634 3.14668 4.57250 -0.012816 -0.011355 -0.026677 12.37088 5.54757 4.57663 0.001067 -0.006560 -0.002905 6.83961 0.75477 4.58804 0.000651 -0.008320 0.004047 10.99221 7.95105 4.58549 -0.001610 -0.002362 0.001496 4.06230 0.75152 4.58382 -0.004072 -0.000831 0.001581 13.76389 7.95914 4.58343 -0.001080 -0.009114 0.007115 9.60477 5.54800 4.59214 0.018456 -0.013870 -0.018647 8.23100 3.15038 4.58964 0.011178 -0.012601 -0.002472 6.83614 5.54885 4.59180 -0.025502 -0.016440 -0.028816 10.98713 3.14983 4.59232 -0.006752 -0.017461 0.013327 8.22164 7.95392 4.58633 -0.003094 0.020204 -0.018036 1.28712 0.74811 4.58575 -0.002623 -0.016654 0.015609 5.45026 7.93557 4.62005 -0.001925 -0.021353 0.016869 9.60914 0.75070 4.59018 -0.001455 -0.013558 0.020994 6.84976 3.91806 6.88061 -0.009471 -0.013236 -0.027636 5.45031 1.53368 6.88644 -0.015484 -0.006827 -0.009726 4.03456 3.90490 6.82794 -0.001019 -0.010554 -0.041975 8.22185 1.54135 6.90133 0.001107 -0.010582 -0.002095 5.44428 6.32475 6.88173 -0.018231 -0.045234 0.061738 15.14046 8.75360 6.89408 -0.004166 -0.023698 0.012894 13.73508 6.35192 6.84758 0.001219 -0.020671 -0.022151 12.37197 8.75059 6.88549 -0.000681 -0.016476 0.006089 2.66903 1.53154 6.88388 -0.010774 -0.002890 -0.010221 12.36402 3.94161 6.88682 -0.004805 -0.011113 -0.020209 10.98815 1.54326 6.89023 -0.004388 -0.009865 0.018151 9.60679 3.93844 6.92037 -0.013726 -0.002093 0.002213 9.60518 8.74122 6.88465 0.000413 0.004121 0.005069 8.22980 6.34557 6.87679 -0.005528 -0.015905 -0.034514 6.84126 8.75044 6.89160 -0.016961 -0.010722 0.021756 10.98518 6.34298 6.88783 0.002542 -0.000596 -0.000991 8.54581 3.26349 9.47470 -0.143634 0.013900 0.134807 8.12097 5.38452 8.96601 -0.065607 -0.197490 -0.098009 5.49718 4.84792 9.53949 0.019140 0.130137 0.266291 4.91660 6.30138 9.52524 -0.047254 0.370798 0.468615 8.02976 5.69530 9.91533 0.286712 0.547260 0.428826 4.87564 5.45788 9.05568 -0.007888 -0.036710 -0.205235 8.51764 3.30883 10.46961 0.387340 -0.145497 -0.114027 6.32532 4.31826 11.04445 -0.543163 -0.070172 -0.055451 7.75771 4.60752 11.08412 0.246921 -0.208632 -0.506400 ----------------------------------------------------------------------------------- total drift: -0.000371 0.000085 -0.005888 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1975240893 eV energy without entropy= -455.1972738425 energy(sigma->0) = -455.19744067 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.214 7.203 7.791 9 0.376 0.214 7.201 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.792 12 0.376 0.213 7.203 7.792 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.199 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.198 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.200 7.841 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.366 0.274 7.197 7.836 41 0.365 0.273 7.199 7.837 42 0.365 0.272 7.199 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.199 7.838 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.198 7.836 47 0.366 0.275 7.188 7.830 48 0.365 0.273 7.199 7.837 49 0.375 0.216 7.218 7.810 50 0.375 0.215 7.203 7.793 51 0.371 0.213 7.216 7.800 52 0.377 0.218 7.201 7.795 53 0.356 0.225 7.192 7.773 54 0.374 0.212 7.208 7.794 55 0.375 0.213 7.212 7.799 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.375 0.214 7.204 7.793 59 0.376 0.216 7.201 7.792 60 0.377 0.218 7.206 7.801 61 0.376 0.215 7.202 7.793 62 0.379 0.221 7.214 7.815 63 0.374 0.213 7.207 7.793 64 0.376 0.216 7.202 7.793 65 1.130 0.612 0.333 2.075 66 1.129 0.653 0.331 2.113 67 1.132 0.664 0.340 2.136 68 1.185 0.641 0.361 2.186 69 0.150 0.637 0.000 0.786 70 0.147 0.641 0.000 0.788 71 0.150 0.635 0.000 0.785 72 0.153 0.630 0.000 0.783 73 0.519 0.671 0.104 1.294 -------------------------------------------------- tot 29.38 21.41 462.32 513.10 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 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5891.969 User time (sec): 4908.264 System time (sec): 983.705 Elapsed time (sec): 5898.041 Maximum memory used (kb): 218480. Average memory used (kb): N/A Minor page faults: 169736 Major page faults: 0 Voluntary context switches: 3490