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 2024.09.26 09:48:24 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 16 2.77 10 2.77 8 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80 24 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 28 2.77 30 2.77 18 2.77 38 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 16 2.79 33 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 30 2.77 26 2.77 40 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 31 2.77 18 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 31 2.77 17 2.77 29 2.77 37 2.77 28 2.77 48 2.77 32 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 30 2.77 25 2.77 21 2.77 33 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 29 2.77 48 2.77 26 2.77 46 2.77 28 2.77 30 2.78 24 2.78 23 2.78 6 2.80 4 2.80 9 2.80 33 0.329 0.329 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.78 42 2.78 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 43 2.78 47 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.79 56 2.80 50 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 22 2.77 35 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78 60 2.78 44 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78 49 2.78 43 2.79 60 2.79 52 2.82 43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 45 2.78 34 2.78 53 2.79 42 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 29 2.77 60 2.77 36 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77 23 2.78 63 2.79 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77 43 2.78 34 2.78 63 2.82 54 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78 37 2.78 52 2.79 54 2.80 59 2.80 49 0.412 0.412 0.235- 33 2.74 66 2.74 52 2.78 42 2.78 50 2.78 53 2.79 51 2.79 43 2.80 60 2.81 62 2.83 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.80 39 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79 42 2.82 53 0.161 0.665 0.234- 68 2.75 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79 62 2.80 51 2.80 54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.665 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.78 42 2.79 52 2.79 49 2.81 62 2.81 61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.83 62 0.412 0.667 0.234- 66 2.29 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.79 47 2.82 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.548 0.394 0.320- 69 1.09 66 1.66 66 0.448 0.559 0.304- 69 0.96 65 1.66 62 2.29 49 2.74 67 0.251 0.499 0.326- 70 0.96 68 1.55 68 0.105 0.631 0.324- 70 0.96 67 1.55 53 2.75 69 0.443 0.483 0.318- 66 0.96 65 1.09 70 0.154 0.531 0.323- 67 0.96 68 0.96 71 0.593 0.390 0.382- 72 0.332 0.520 0.401- 73 0.471 0.411 0.404- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660958090 0.663168970 0.000638100 0.411160670 0.913096800 0.000437640 0.411167650 0.663195350 0.000575170 0.160898510 0.913246280 0.000679700 0.911026510 0.412986810 0.000715280 0.911374330 0.162809870 0.000976270 0.661272610 0.412947940 0.000691880 0.161294560 0.163167590 0.000827450 0.910909640 0.913093410 0.000792050 0.910697250 0.663187720 0.000495920 0.661011050 0.912943750 0.000655680 0.160850750 0.663181460 0.000381410 0.661250350 0.162619020 0.000836710 0.411323560 0.412783260 0.000545530 0.411163430 0.162900720 0.000975960 0.161149640 0.412810460 0.000722850 0.744594490 0.746016560 0.079749250 0.745108510 0.495776730 0.079642230 0.494782240 0.746327120 0.079547990 0.994687350 0.495978680 0.079507700 0.494894480 0.995888960 0.079888000 0.245335510 0.246468560 0.080270910 0.244784920 0.996762270 0.079527780 0.995537840 0.246034160 0.079958240 0.495055990 0.495757200 0.079319830 0.244449780 0.746191480 0.079205330 0.244919990 0.495752040 0.079305220 0.994520320 0.745908560 0.079446150 0.745084360 0.245607240 0.079727440 0.744470240 0.995982130 0.079967570 0.494706790 0.246026380 0.079933310 0.994753300 0.996039970 0.080007200 0.328728850 0.329451660 0.158016810 0.077856810 0.578927980 0.156687310 0.078648180 0.328997130 0.157853840 0.828277180 0.578497720 0.157352900 0.578017850 0.079004440 0.157898690 0.578113750 0.829169870 0.157687020 0.328090170 0.079621080 0.157843950 0.827890190 0.829797850 0.157406670 0.579153730 0.578958860 0.156871710 0.579579170 0.328361960 0.156948640 0.328452010 0.579785590 0.156216640 0.830090260 0.327572150 0.157292150 0.326858710 0.831600620 0.156640200 0.078255480 0.079635330 0.157872110 0.077737530 0.830100760 0.157176290 0.828517590 0.079026720 0.157852470 0.411530220 0.411721270 0.234839010 0.411603370 0.161074010 0.237238220 0.158877470 0.412996830 0.236423760 0.662160390 0.161460400 0.236709060 0.160646450 0.664543760 0.234426860 0.911070740 0.912671320 0.237061460 0.909701180 0.663475290 0.235619990 0.661409270 0.912422870 0.237091280 0.161363280 0.161991260 0.237282890 0.911343520 0.412150450 0.236889870 0.911897990 0.161840170 0.237245050 0.664593230 0.412006490 0.235209470 0.411406650 0.913401540 0.236915470 0.412083410 0.666551180 0.234090170 0.161391400 0.913377920 0.236833060 0.661817520 0.662784910 0.236863030 0.548041050 0.393964860 0.320105200 0.448159970 0.558853820 0.303905260 0.251306210 0.499369680 0.325849380 0.104508980 0.631277970 0.324194160 0.443419190 0.482992670 0.317628050 0.153549140 0.531203210 0.322641730 0.592622890 0.390486120 0.382320360 0.331659420 0.519958150 0.400728930 0.470539040 0.410576110 0.404100540 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66095809 0.66316897 0.00063810 0.41116067 0.91309680 0.00043764 0.41116765 0.66319535 0.00057517 0.16089851 0.91324628 0.00067970 0.91102651 0.41298681 0.00071528 0.91137433 0.16280987 0.00097627 0.66127261 0.41294794 0.00069188 0.16129456 0.16316759 0.00082745 0.91090964 0.91309341 0.00079205 0.91069725 0.66318772 0.00049592 0.66101105 0.91294375 0.00065568 0.16085075 0.66318146 0.00038141 0.66125035 0.16261902 0.00083671 0.41132356 0.41278326 0.00054553 0.41116343 0.16290072 0.00097596 0.16114964 0.41281046 0.00072285 0.74459449 0.74601656 0.07974925 0.74510851 0.49577673 0.07964223 0.49478224 0.74632712 0.07954799 0.99468735 0.49597868 0.07950770 0.49489448 0.99588896 0.07988800 0.24533551 0.24646856 0.08027091 0.24478492 0.99676227 0.07952778 0.99553784 0.24603416 0.07995824 0.49505599 0.49575720 0.07931983 0.24444978 0.74619148 0.07920533 0.24491999 0.49575204 0.07930522 0.99452032 0.74590856 0.07944615 0.74508436 0.24560724 0.07972744 0.74447024 0.99598213 0.07996757 0.49470679 0.24602638 0.07993331 0.99475330 0.99603997 0.08000720 0.32872885 0.32945166 0.15801681 0.07785681 0.57892798 0.15668731 0.07864818 0.32899713 0.15785384 0.82827718 0.57849772 0.15735290 0.57801785 0.07900444 0.15789869 0.57811375 0.82916987 0.15768702 0.32809017 0.07962108 0.15784395 0.82789019 0.82979785 0.15740667 0.57915373 0.57895886 0.15687171 0.57957917 0.32836196 0.15694864 0.32845201 0.57978559 0.15621664 0.83009026 0.32757215 0.15729215 0.32685871 0.83160062 0.15664020 0.07825548 0.07963533 0.15787211 0.07773753 0.83010076 0.15717629 0.82851759 0.07902672 0.15785247 0.41153022 0.41172127 0.23483901 0.41160337 0.16107401 0.23723822 0.15887747 0.41299683 0.23642376 0.66216039 0.16146040 0.23670906 0.16064645 0.66454376 0.23442686 0.91107074 0.91267132 0.23706146 0.90970118 0.66347529 0.23561999 0.66140927 0.91242287 0.23709128 0.16136328 0.16199126 0.23728289 0.91134352 0.41215045 0.23688987 0.91189799 0.16184017 0.23724505 0.66459323 0.41200649 0.23520947 0.41140665 0.91340154 0.23691547 0.41208341 0.66655118 0.23409017 0.16139140 0.91337792 0.23683306 0.66181752 0.66278491 0.23686303 0.54804105 0.39396486 0.32010520 0.44815997 0.55885382 0.30390526 0.25130621 0.49936968 0.32584938 0.10450898 0.63127797 0.32419416 0.44341919 0.48299267 0.31762805 0.15354914 0.53120321 0.32264173 0.59262289 0.39048612 0.38232036 0.33165942 0.51995815 0.40072893 0.47053904 0.41057611 0.40410054 position of ions in cartesian coordinates (Angst): 11.00421928 6.36744107 0.01853834 9.62020273 8.76713225 0.01271450 8.23496409 6.36769436 0.01671008 6.84640003 8.76856749 0.01974692 12.38983052 3.96530793 0.02078061 11.00684358 1.56322491 0.02836300 9.62061873 3.96493472 0.02010078 2.69276779 1.56665957 0.02403942 15.16085038 8.76709970 0.02301096 13.77315611 6.36762110 0.01440767 12.38942028 8.76566274 0.01904909 5.45964886 6.36756099 0.01108088 8.23268626 1.56139246 0.02430844 6.84854592 3.96335354 0.01584896 5.46155938 1.56409721 0.02835399 4.07504368 3.96361470 0.02100054 12.39074903 7.16290523 2.31690804 11.00925611 4.76021837 2.31379885 9.62282738 7.16588708 2.31106095 13.77743104 4.76215740 2.30989043 11.00750518 9.56206420 2.32093906 4.08629604 2.36647687 2.33206352 8.23940686 9.57044932 2.31047380 12.40130556 2.36230597 2.32297970 8.23684076 4.76003085 2.30443235 6.84666472 7.16458473 2.30110585 5.46357955 4.75998131 2.30400790 15.16105282 7.16186826 2.30810225 9.62218647 2.35820688 2.31627441 13.77504295 9.56295877 2.32325076 6.84859907 2.36223127 2.32225543 16.55022664 9.56351413 2.32440211 5.47088220 3.16324214 4.59076941 4.07244852 5.55859813 4.55214423 2.69574336 3.15887795 4.58603474 12.38989838 5.55446697 4.57148122 6.84638274 0.75856401 4.58733774 11.00595001 7.96130477 4.58118822 4.07887806 0.76448471 4.58574741 13.77867740 7.96733434 4.57304337 9.63044811 5.55889463 4.55750149 8.24599371 3.15277934 4.55973650 6.85552635 5.56683250 4.53847013 11.01900664 3.14519595 4.56971629 8.23378546 7.98464371 4.55077557 1.30906503 0.76462153 4.58656553 5.46348965 7.97024275 4.56635028 9.62377161 0.75877794 4.58599494 6.84495005 3.95315680 6.82263959 5.45631068 1.54655799 6.89234242 4.05088549 3.96540414 6.86868040 8.23635303 1.55026792 6.87696905 5.46493565 6.38064117 6.81066564 15.16029665 8.76304699 6.88720712 13.76370691 6.37038221 6.84532894 12.39094783 8.76066149 6.88807346 2.68700876 1.55536500 6.89364020 12.38870886 3.95727759 6.88222202 11.00727386 1.55391430 6.89254085 9.65221523 3.95589535 6.83340234 9.62461920 8.77005823 6.88296576 8.26371991 6.39991548 6.80088398 6.85259439 8.76983144 6.88057155 11.01161868 6.36375351 6.88144225 8.26000010 3.78266798 9.29982804 8.06668223 5.36585535 8.82918071 5.55443713 4.79471621 9.46671032 4.65813796 6.06123847 9.41862219 7.59358924 4.63747175 9.22786086 4.64708191 5.10036701 9.37352035 8.73499025 3.74926673 11.10732848 6.55943620 4.99239716 11.64214183 7.49282675 3.94216151 11.74009523 -------------------------------------------------------------------------------------------------------- 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 4628 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4229064E+04 (-0.2538798E+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 236, dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem Tr[quadrupol] -14404.732883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007374 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65965585 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -403252.47455792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95165050 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00082182 eigenvalues EBANDS = 2465.73714968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.06380073 eV energy without entropy = 4229.06297892 energy(sigma->0) = 4229.06352680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.4331237E+04 (-0.3930371E+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 236, dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem Tr[quadrupol] -14404.732883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007374 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65965585 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -403252.47455792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95165050 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00372857 eigenvalues EBANDS = -1865.49493413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.17283346 eV energy without entropy = -102.16910489 energy(sigma->0) = -102.17159060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3241661E+03 (-0.3027304E+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 236, dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem Tr[quadrupol] -14404.732883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007374 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65965585 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -403252.47455792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95165050 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00965966 eigenvalues EBANDS = -2189.67444057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.33895167 eV energy without entropy = -426.34861133 energy(sigma->0) = -426.34217155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.8523876E+01 (-0.8419916E+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 236, dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem Tr[quadrupol] -14404.732883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007374 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65965585 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -403252.47455792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95165050 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01120500 eigenvalues EBANDS = -2198.19986240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.86282816 eV energy without entropy = -434.87403316 energy(sigma->0) = -434.86656316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2972445E+00 (-0.2964893E+00) number of electron 674.0000009 magnetization 69.8699942 augmentation part 188.3397557 magnetization 53.6441891 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem Tr[quadrupol] -14404.732883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10148E+02 rms(broyden)= 0.10147E+02 rms(prec ) = 0.10223E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65965585 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -403252.47455792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95165050 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01127371 eigenvalues EBANDS = -2198.49717558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.16007262 eV energy without entropy = -435.17134634 energy(sigma->0) = -435.16383053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9695 total energy-change (2. order) : 0.4563222E+02 (-0.1114591E+02) number of electron 674.0000009 magnetization 67.1903283 augmentation part 199.5579607 magnetization 50.5637352 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.893513 electrons x Angstroem Tr[quadrupol] -14391.060431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023356 eV added-field ion interaction 7.509787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74010E+01 rms(broyden)= 0.74004E+01 rms(prec ) = 0.79786E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 0.9026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.13871239 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402406.48254634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.60532796 PAW double counting = 52238.51743516 -50530.55858644 entropy T*S EENTRO = 0.00556506 eigenvalues EBANDS = -2921.09092005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.52785514 eV energy without entropy = -389.53342020 energy(sigma->0) = -389.52971016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11494 total energy-change (2. order) :-0.4604821E+03 (-0.5057558E+02) number of electron 674.0000008 magnetization 65.7063146 augmentation part 180.8201827 magnetization 45.7650252 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.918267 electrons x Angstroem Tr[quadrupol] -14398.637718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.400208 eV added-field ion interaction -347.126461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15400E+02 rms(broyden)= 0.15399E+02 rms(prec ) = 0.20831E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5984 1.0571 0.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1005.12561285 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -403246.43697483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.50877414 PAW double counting = 56201.03006793 -54525.11063873 entropy T*S EENTRO = 0.00545474 eigenvalues EBANDS = -2146.46937535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -850.00992213 eV energy without entropy = -850.01537687 energy(sigma->0) = -850.01174038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9964 total energy-change (2. order) : 0.3499643E+03 (-0.1168946E+02) number of electron 674.0000009 magnetization 62.8411359 augmentation part 195.3236547 magnetization 50.9924054 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.933440 electrons x Angstroem Tr[quadrupol] -14407.154554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.109360 eV added-field ion interaction 85.473757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92857E+01 rms(broyden)= 0.92854E+01 rms(prec ) = 0.10406E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6213 1.3878 0.3124 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.01667778 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -403012.45891898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.92707059 PAW double counting = 58197.97739426 -56546.53277283 entropy T*S EENTRO = 0.00089048 eigenvalues EBANDS = -2439.31314292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.04564451 eV energy without entropy = -500.04653499 energy(sigma->0) = -500.04594134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) : 0.6990058E+02 (-0.6890670E+01) number of electron 674.0000009 magnetization 59.9554502 augmentation part 199.3163732 magnetization 50.0611123 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.812876 electrons x Angstroem Tr[quadrupol] -14385.166206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019331 eV added-field ion interaction -28.659815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62464E+01 rms(broyden)= 0.62460E+01 rms(prec ) = 0.85764E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7177 1.7059 0.6752 0.3699 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.97313622 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402385.10141580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.71604617 PAW double counting = 61106.40531787 -59485.39435047 entropy T*S EENTRO = 0.00578331 eigenvalues EBANDS = -2857.08674251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.14506809 eV energy without entropy = -430.15085141 energy(sigma->0) = -430.14699586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) : 0.5100917E+02 (-0.4098644E+01) number of electron 674.0000009 magnetization 57.8077664 augmentation part 200.0592593 magnetization 43.2531943 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.402488 electrons x Angstroem Tr[quadrupol] -14414.437075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.168858 eV added-field ion interaction -113.377593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36363E+01 rms(broyden)= 0.36362E+01 rms(prec ) = 0.52232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 1.8096 0.6585 0.6585 0.3491 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1240.10583093 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -403065.52988158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.63315721 PAW double counting = 61707.00598488 -60079.94171055 entropy T*S EENTRO = -0.02030964 eigenvalues EBANDS = -2051.72612476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.13589640 eV energy without entropy = -379.11558676 energy(sigma->0) = -379.12912652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10427 total energy-change (2. order) :-0.8576781E+01 (-0.2291105E+01) number of electron 674.0000010 magnetization 56.1756471 augmentation part 200.2849003 magnetization 40.0959671 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.648445 electrons x Angstroem Tr[quadrupol] -14426.522316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012301 eV added-field ion interaction -32.535940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46971E+01 rms(broyden)= 0.46966E+01 rms(prec ) = 0.61532E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6891 2.1291 0.6673 0.4809 0.4809 0.1234 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.10403994 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -403237.90770721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.57496663 PAW double counting = 62296.81263899 -60671.82209806 entropy T*S EENTRO = -0.01637432 eigenvalues EBANDS = -1966.79530074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.71267765 eV energy without entropy = -387.69630333 energy(sigma->0) = -387.70721954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10006 total energy-change (2. order) : 0.1350812E+02 (-0.6342974E+00) number of electron 674.0000010 magnetization 55.3733998 augmentation part 200.4358148 magnetization 39.5325662 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.283155 electrons x Angstroem Tr[quadrupol] -14421.052426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002346 eV added-field ion interaction -13.362569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30149E+01 rms(broyden)= 0.30148E+01 rms(prec ) = 0.38276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6605 2.0161 0.6003 0.6003 0.5052 0.5052 0.1231 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28736693 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -403125.47452044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.31559677 PAW double counting = 63054.53334049 -61438.06422383 entropy T*S EENTRO = 0.00244490 eigenvalues EBANDS = -2075.14172003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.20455809 eV energy without entropy = -374.20700300 energy(sigma->0) = -374.20537306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.1879759E+01 (-0.3578087E+00) number of electron 674.0000010 magnetization 54.4712670 augmentation part 201.1544102 magnetization 38.2720431 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.166974 electrons x Angstroem Tr[quadrupol] -14412.290273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000816 eV added-field ion interaction 6.385224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21830E+01 rms(broyden)= 0.21830E+01 rms(prec ) = 0.28300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6336 2.0588 0.6302 0.6302 0.1232 0.5301 0.4230 0.4230 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.03669025 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402913.30693779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56391933 PAW double counting = 62751.00659371 -61133.02071481 entropy T*S EENTRO = 0.00124314 eigenvalues EBANDS = -2304.94275013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.32479919 eV energy without entropy = -372.32604233 energy(sigma->0) = -372.32521357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) :-0.8641025E+00 (-0.1909949E+00) number of electron 674.0000010 magnetization 52.8274574 augmentation part 201.1570847 magnetization 37.2867000 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.338220 electrons x Angstroem Tr[quadrupol] -14406.676779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003347 eV added-field ion interaction 11.924722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13696E+01 rms(broyden)= 0.13695E+01 rms(prec ) = 0.15174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6372 2.1144 0.7744 0.7744 0.5415 0.4533 0.4533 0.1232 0.2672 0.2330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.57365695 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402808.10855214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.38397659 PAW double counting = 62845.90158749 -61228.84096733 entropy T*S EENTRO = -0.01775663 eigenvalues EBANDS = -2412.41800378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.18890174 eV energy without entropy = -373.17114511 energy(sigma->0) = -373.18298286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10395 total energy-change (2. order) :-0.4908013E+01 (-0.1335656E+00) number of electron 674.0000009 magnetization 50.9902063 augmentation part 201.1723166 magnetization 35.7353086 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.500683 electrons x Angstroem Tr[quadrupol] -14401.630841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007334 eV added-field ion interaction 14.665041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14237E+01 rms(broyden)= 0.14236E+01 rms(prec ) = 0.16234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6503 2.0618 0.8123 0.8123 0.6862 0.6862 0.4276 0.4276 0.1232 0.2533 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.30998900 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402725.58340944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.56055256 PAW double counting = 63045.53447600 -61429.64871490 entropy T*S EENTRO = -0.01308238 eigenvalues EBANDS = -2497.59388283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.09691487 eV energy without entropy = -378.08383249 energy(sigma->0) = -378.09255408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.3333913E+01 (-0.1445947E+00) number of electron 674.0000009 magnetization 48.7775487 augmentation part 200.8251921 magnetization 33.2987056 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.396374 electrons x Angstroem Tr[quadrupol] -14402.510939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004596 eV added-field ion interaction 10.427189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12336E+01 rms(broyden)= 0.12336E+01 rms(prec ) = 0.14232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6800 1.9920 1.1016 1.1016 0.7423 0.7423 0.4215 0.4215 0.1232 0.3547 0.2834 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.07487437 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402767.02107704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.58386155 PAW double counting = 63013.67868807 -61395.23483788 entropy T*S EENTRO = -0.00643695 eigenvalues EBANDS = -2455.84305748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.43082825 eV energy without entropy = -381.42439130 energy(sigma->0) = -381.42868260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4536836E+01 (-0.1809071E+00) number of electron 674.0000009 magnetization 46.0233337 augmentation part 200.3993007 magnetization 30.9426621 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.239526 electrons x Angstroem Tr[quadrupol] -14404.480638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001678 eV added-field ion interaction 5.586420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95693E+00 rms(broyden)= 0.95691E+00 rms(prec ) = 0.10603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.1260 1.3378 1.3378 0.7214 0.7214 0.6473 0.3818 0.3818 0.1232 0.2814 0.2374 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.23702270 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402834.48031942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.34244863 PAW double counting = 62956.43918978 -61335.45827690 entropy T*S EENTRO = -0.00470298 eigenvalues EBANDS = -2387.38018352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.96766459 eV energy without entropy = -385.96296161 energy(sigma->0) = -385.96609693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10813 total energy-change (2. order) :-0.4266251E+01 (-0.1245521E+00) number of electron 674.0000009 magnetization 43.8024654 augmentation part 200.2851351 magnetization 29.2082389 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.219803 electrons x Angstroem Tr[quadrupol] -14404.187785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001413 eV added-field ion interaction 10.372893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80105E+00 rms(broyden)= 0.80104E+00 rms(prec ) = 0.97141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7165 2.2241 1.6863 1.1854 0.7248 0.7248 0.6946 0.4224 0.4224 0.4029 0.1232 0.2576 0.2576 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.02376073 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402845.12175691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.45642455 PAW double counting = 62970.70732265 -61349.41255348 entropy T*S EENTRO = -0.00867841 eigenvalues EBANDS = -2383.21559225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.23391600 eV energy without entropy = -390.22523759 energy(sigma->0) = -390.23102319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.3325655E+01 (-0.8620294E-01) number of electron 674.0000009 magnetization 41.2995100 augmentation part 200.3413749 magnetization 27.5050744 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.263764 electrons x Angstroem Tr[quadrupol] -14403.162172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002035 eV added-field ion interaction 15.595380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87786E+00 rms(broyden)= 0.87785E+00 rms(prec ) = 0.11083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7307 2.1754 2.1754 0.7693 0.7693 0.8960 0.8960 0.5740 0.4139 0.4139 0.1232 0.3281 0.2743 0.2311 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.24562662 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402820.49796860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.26355757 PAW double counting = 62934.83294249 -61313.72087228 entropy T*S EENTRO = -0.01440812 eigenvalues EBANDS = -2414.00560540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.55957060 eV energy without entropy = -393.54516248 energy(sigma->0) = -393.55476789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11394 total energy-change (2. order) :-0.3216731E+01 (-0.1035599E+00) number of electron 674.0000009 magnetization 39.6559805 augmentation part 200.3967522 magnetization 26.9976416 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.335113 electrons x Angstroem Tr[quadrupol] -14402.537148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003285 eV added-field ion interaction 19.813936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78573E+00 rms(broyden)= 0.78573E+00 rms(prec ) = 0.95077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7263 2.2327 2.2327 0.9410 0.9410 0.7976 0.7976 0.5565 0.5565 0.3800 0.3800 0.1232 0.2851 0.2408 0.2408 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.46293205 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402800.22188060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.96941923 PAW double counting = 62809.00983681 -61187.29036485 entropy T*S EENTRO = -0.01659011 eigenvalues EBANDS = -2440.02681159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.77630194 eV energy without entropy = -396.75971184 energy(sigma->0) = -396.77077191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.1737889E+01 (-0.4142879E-01) number of electron 674.0000009 magnetization 36.8411679 augmentation part 200.4232051 magnetization 24.8914446 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.381471 electrons x Angstroem Tr[quadrupol] -14402.291664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004257 eV added-field ion interaction 22.554955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72008E+00 rms(broyden)= 0.72008E+00 rms(prec ) = 0.85485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7439 2.5988 2.0299 1.1464 1.1464 0.7494 0.7494 0.6718 0.6718 0.3925 0.3925 0.1232 0.3125 0.2579 0.2579 0.1891 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.20297888 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402791.05985326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.71443921 PAW double counting = 62753.67659769 -61131.75252325 entropy T*S EENTRO = -0.02154951 eigenvalues EBANDS = -2452.61143753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.51419066 eV energy without entropy = -398.49264115 energy(sigma->0) = -398.50700749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11587 total energy-change (2. order) :-0.2427852E+01 (-0.7387364E-01) number of electron 674.0000009 magnetization 32.2891470 augmentation part 200.4177604 magnetization 21.3815106 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.431117 electrons x Angstroem Tr[quadrupol] -14401.998901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005437 eV added-field ion interaction 25.490326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71339E+00 rms(broyden)= 0.71338E+00 rms(prec ) = 0.84800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8429 3.5658 2.2030 1.4719 1.4719 0.7395 0.7395 0.7031 0.7031 0.6107 0.3979 0.3979 0.1232 0.3083 0.2682 0.2372 0.1891 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.13717024 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402782.68894389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.97336369 PAW double counting = 62707.89843659 -61085.98380587 entropy T*S EENTRO = -0.01633570 eigenvalues EBANDS = -2464.59908491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.94204274 eV energy without entropy = -400.92570704 energy(sigma->0) = -400.93659751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12463 total energy-change (2. order) :-0.3259926E+01 (-0.1333274E+00) number of electron 674.0000009 magnetization 29.1836504 augmentation part 200.2697456 magnetization 20.1708388 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.352987 electrons x Angstroem Tr[quadrupol] -14403.014371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003645 eV added-field ion interaction 20.870797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68563E+00 rms(broyden)= 0.68562E+00 rms(prec ) = 0.79372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 4.1289 2.3679 1.5551 1.5551 0.7467 0.7467 0.6988 0.6988 0.6538 0.3943 0.3943 0.1232 0.3362 0.2742 0.2582 0.2412 0.1891 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.51943370 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402804.60477945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.63248268 PAW double counting = 62614.57479395 -60992.09803533 entropy T*S EENTRO = -0.02368301 eigenvalues EBANDS = -2439.53933846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.20196881 eV energy without entropy = -404.17828580 energy(sigma->0) = -404.19407447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11689 total energy-change (2. order) :-0.1977332E+01 (-0.5454455E-01) number of electron 674.0000009 magnetization 27.6544842 augmentation part 200.1715899 magnetization 19.8761719 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.248645 electrons x Angstroem Tr[quadrupol] -14404.310978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001809 eV added-field ion interaction 12.475827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53971E+00 rms(broyden)= 0.53970E+00 rms(prec ) = 0.59120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8473 4.3475 2.3721 1.5907 1.5907 0.7493 0.7493 0.7107 0.7107 0.6117 0.3920 0.3920 0.1232 0.3340 0.2690 0.2660 0.2660 0.2345 0.1891 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.12629992 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402827.51030625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.07493561 PAW double counting = 62519.79690783 -60896.64841165 entropy T*S EENTRO = -0.02354677 eigenvalues EBANDS = -2409.33233652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.17930070 eV energy without entropy = -406.15575393 energy(sigma->0) = -406.17145178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.1376172E+01 (-0.1396555E-01) number of electron 674.0000009 magnetization 26.0336037 augmentation part 200.1343671 magnetization 18.9391757 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.183470 electrons x Angstroem Tr[quadrupol] -14404.962811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000985 eV added-field ion interaction 8.658251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50445E+00 rms(broyden)= 0.50445E+00 rms(prec ) = 0.54200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8321 4.4801 2.3624 1.6191 1.6191 0.7505 0.7505 0.7162 0.7162 0.5776 0.3988 0.3988 0.3696 0.3696 0.1232 0.3163 0.2679 0.2363 0.2014 0.1891 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.30954724 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402837.65528684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.87777386 PAW double counting = 62489.34121358 -60866.06459851 entropy T*S EENTRO = -0.02635961 eigenvalues EBANDS = -2395.67491931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.55547248 eV energy without entropy = -407.52911288 energy(sigma->0) = -407.54668595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11182 total energy-change (2. order) :-0.1050666E+01 (-0.1130678E-01) number of electron 674.0000009 magnetization 26.1286724 augmentation part 200.1130283 magnetization 19.8508352 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.120721 electrons x Angstroem Tr[quadrupol] -14405.861306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction 10.019236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50659E+00 rms(broyden)= 0.50659E+00 rms(prec ) = 0.53990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8267 4.4429 2.3072 1.5695 1.5695 0.7525 0.7527 0.7527 0.7090 0.7090 0.5353 0.5353 0.3954 0.3954 0.4309 0.1232 0.3101 0.2677 0.2374 0.1987 0.1891 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.67109081 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402846.62739673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96399207 PAW double counting = 62469.49336840 -60846.22484050 entropy T*S EENTRO = -0.02766936 eigenvalues EBANDS = -2388.19183983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.60613804 eV energy without entropy = -408.57846867 energy(sigma->0) = -408.59691491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10760 total energy-change (2. order) : 0.3726905E-01 (-0.7541028E-03) number of electron 674.0000009 magnetization 26.8809678 augmentation part 200.1154933 magnetization 20.5462137 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.136028 electrons x Angstroem Tr[quadrupol] -14406.075861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction 13.724824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49868E+00 rms(broyden)= 0.49868E+00 rms(prec ) = 0.52850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8170 4.4024 2.2948 1.5424 1.5424 1.1827 0.7534 0.7534 0.6894 0.6894 0.5700 0.5700 0.4680 0.3983 0.3983 0.1232 0.3146 0.2671 0.2364 0.2111 0.1917 0.1891 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.37656443 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402846.17713342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99167209 PAW double counting = 62470.91523428 -60847.65692694 entropy T*S EENTRO = -0.02794728 eigenvalues EBANDS = -2392.32748926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.56886899 eV energy without entropy = -408.54092171 energy(sigma->0) = -408.55955323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10875 total energy-change (2. order) : 0.2092000E+00 (-0.1828868E-02) number of electron 674.0000009 magnetization 27.4394195 augmentation part 200.1267616 magnetization 20.7642505 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.154984 electrons x Angstroem Tr[quadrupol] -14405.730931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000703 eV added-field ion interaction 17.024570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54695E+00 rms(broyden)= 0.54695E+00 rms(prec ) = 0.59803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8523 4.4545 2.3984 1.9656 1.5379 1.5379 0.7602 0.7602 0.6882 0.6882 0.6680 0.6680 0.5841 0.3941 0.3941 0.1232 0.3150 0.2987 0.2987 0.2670 0.2374 0.1892 0.1980 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.67614851 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402841.39848518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16314049 PAW double counting = 62482.72191038 -60859.51631780 entropy T*S EENTRO = -0.02694925 eigenvalues EBANDS = -2400.31627330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.35966903 eV energy without entropy = -408.33271978 energy(sigma->0) = -408.35068594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13068 total energy-change (2. order) : 0.1674074E+00 (-0.5176140E-02) number of electron 674.0000009 magnetization 30.7331235 augmentation part 200.1634143 magnetization 23.7489368 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.170944 electrons x Angstroem Tr[quadrupol] -14404.930952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000855 eV added-field ion interaction 19.797798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68050E+00 rms(broyden)= 0.68050E+00 rms(prec ) = 0.78671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 4.6527 4.1214 2.4462 1.5096 1.5096 0.8805 0.8805 0.7495 0.7495 0.7097 0.7097 0.5140 0.5140 0.3911 0.3911 0.1232 0.3682 0.3098 0.2686 0.2617 0.2377 0.1892 0.1978 0.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.44922448 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402823.96224145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48308503 PAW double counting = 62442.52526873 -60819.01084812 entropy T*S EENTRO = -0.02478311 eigenvalues EBANDS = -2420.98912429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19226163 eV energy without entropy = -408.16747852 energy(sigma->0) = -408.18400059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15140 total energy-change (2. order) : 0.1053218E+01 (-0.1544177E-01) number of electron 674.0000009 magnetization 34.0514957 augmentation part 200.2053229 magnetization 25.5448489 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.236881 electrons x Angstroem Tr[quadrupol] -14402.512116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001642 eV added-field ion interaction 18.953167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95235E+00 rms(broyden)= 0.95234E+00 rms(prec ) = 0.11577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 5.9114 4.5216 2.4193 1.5015 1.5015 0.9194 0.9194 0.7425 0.7425 0.7504 0.7504 0.5381 0.5381 0.3926 0.3926 0.3933 0.1232 0.3129 0.2715 0.2715 0.2379 0.1892 0.1978 0.2110 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.60380686 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402790.03973220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.00640683 PAW double counting = 62453.49091527 -60829.92522526 entropy T*S EENTRO = -0.02861953 eigenvalues EBANDS = -2454.58375262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.13904353 eV energy without entropy = -407.11042401 energy(sigma->0) = -407.12950369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13855 total energy-change (2. order) : 0.1269283E+01 (-0.7971218E-02) number of electron 674.0000009 magnetization 29.3054186 augmentation part 200.2016681 magnetization 19.4855813 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.333079 electrons x Angstroem Tr[quadrupol] -14400.823193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003246 eV added-field ion interaction 16.712359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10639E+01 rms(broyden)= 0.10639E+01 rms(prec ) = 0.12979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 5.0061 4.2002 2.3673 1.4971 1.4971 0.9572 0.9572 0.7470 0.7470 0.7334 0.7334 0.4840 0.5715 0.5715 0.3924 0.3924 0.3665 0.1232 0.3130 0.2798 0.2683 0.2379 0.2236 0.1892 0.1978 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.36139487 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402772.76370434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.59994972 PAW double counting = 62496.60198856 -60873.14650492 entropy T*S EENTRO = -0.01098643 eigenvalues EBANDS = -2469.84905558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.86976100 eV energy without entropy = -405.85877457 energy(sigma->0) = -405.86609886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14194 total energy-change (2. order) :-0.7489717E+00 (-0.1356955E-01) number of electron 674.0000009 magnetization 21.5478884 augmentation part 200.1974596 magnetization 13.7022418 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.214592 electrons x Angstroem Tr[quadrupol] -14402.513339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 10.126978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98265E+00 rms(broyden)= 0.98265E+00 rms(prec ) = 0.11818E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9390 5.8012 2.2896 2.2896 2.2930 1.5044 1.5044 1.0403 1.0403 0.7478 0.7478 0.7457 0.7457 0.5907 0.5907 0.3928 0.3928 0.3951 0.1232 0.3246 0.2926 0.2691 0.2428 0.2365 0.1978 0.1775 0.1890 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.77791198 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402793.63725814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.54446367 PAW double counting = 62446.51500844 -60822.98362713 entropy T*S EENTRO = -0.02805770 eigenvalues EBANDS = -2442.14433092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.61873269 eV energy without entropy = -406.59067499 energy(sigma->0) = -406.60938013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15990 total energy-change (2. order) :-0.1882805E+01 (-0.4293978E-01) number of electron 674.0000009 magnetization 9.4729609 augmentation part 200.1259737 magnetization 4.9708733 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.018449 electrons x Angstroem Tr[quadrupol] -14405.342280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.870627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94452E+00 rms(broyden)= 0.94451E+00 rms(prec ) = 0.10996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0041 6.8646 2.9096 2.9096 2.3044 1.4789 1.4789 1.1293 1.1293 0.7484 0.7484 0.7573 0.7573 0.5935 0.5935 0.3933 0.3933 0.4280 0.1232 0.3296 0.2924 0.2734 0.2502 0.2502 0.2378 0.1978 0.1892 0.1791 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52289883 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402831.58500185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.55878685 PAW double counting = 62395.07339350 -60771.53975669 entropy T*S EENTRO = -0.00845280 eigenvalues EBANDS = -2394.86056303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.50153807 eV energy without entropy = -408.49308528 energy(sigma->0) = -408.49872047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16590 total energy-change (2. order) :-0.2060681E+01 (-0.6269653E-01) number of electron 674.0000009 magnetization 3.1344925 augmentation part 200.0408362 magnetization 1.7143440 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.314946 electrons x Angstroem Tr[quadrupol] -14409.792730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002902 eV added-field ion interaction -11.104154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73287E+00 rms(broyden)= 0.73285E+00 rms(prec ) = 0.84904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0782 10.0338 2.7162 2.7162 2.2440 1.5494 1.5494 1.0399 1.0399 0.7481 0.7481 0.7154 0.7154 0.6282 0.6282 0.4380 0.4380 0.3930 0.3930 0.1232 0.3395 0.3006 0.2795 0.2680 0.2371 0.2432 0.1978 0.1892 0.1780 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.54522559 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402888.86420787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60090837 PAW double counting = 62290.03018777 -60666.17707534 entropy T*S EENTRO = 0.01278123 eigenvalues EBANDS = -2326.04719640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56221954 eV energy without entropy = -410.57500077 energy(sigma->0) = -410.56647995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15738 total energy-change (2. order) :-0.1849972E+01 (-0.3488440E-01) number of electron 674.0000009 magnetization 5.1965879 augmentation part 200.0419253 magnetization 5.0031073 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.532496 electrons x Angstroem Tr[quadrupol] -14413.410624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008295 eV added-field ion interaction -10.830552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53744E+00 rms(broyden)= 0.53744E+00 rms(prec ) = 0.56899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0718 10.5791 2.5274 2.5274 2.1446 1.6468 1.6468 0.9798 0.9798 0.7482 0.7482 0.6204 0.6204 0.7121 0.7121 0.6164 0.6164 0.3930 0.3930 0.4110 0.1232 0.3396 0.3013 0.2798 0.2639 0.2371 0.2441 0.1978 0.1892 0.1781 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.81343463 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402930.81171176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84519530 PAW double counting = 62236.49835101 -60612.64882506 entropy T*S EENTRO = 0.00568189 eigenvalues EBANDS = -2284.45147439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41219128 eV energy without entropy = -412.41787316 energy(sigma->0) = -412.41408524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14461 total energy-change (2. order) :-0.7714086E+00 (-0.1064893E-01) number of electron 674.0000009 magnetization 6.0539485 augmentation part 200.0471614 magnetization 5.4207432 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.510174 electrons x Angstroem Tr[quadrupol] -14414.087603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007614 eV added-field ion interaction 0.278581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42381E+00 rms(broyden)= 0.42380E+00 rms(prec ) = 0.43653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1020 11.7268 2.4886 2.4886 2.0971 1.7231 1.7231 1.0412 1.0412 0.8161 0.8161 0.7500 0.7500 0.7351 0.7351 0.5802 0.5802 0.4909 0.3927 0.3927 0.1232 0.3436 0.3067 0.2929 0.2670 0.2511 0.2371 0.2316 0.1978 0.1892 0.1777 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92324855 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402934.53053765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14485881 PAW double counting = 62275.92016698 -60652.37783377 entropy T*S EENTRO = 0.00200570 eigenvalues EBANDS = -2291.60266563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.18359990 eV energy without entropy = -413.18560560 energy(sigma->0) = -413.18426846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14189 total energy-change (2. order) :-0.7625079E+00 (-0.8083534E-02) number of electron 674.0000009 magnetization 4.4494276 augmentation part 200.0384493 magnetization 3.6494108 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.550637 electrons x Angstroem Tr[quadrupol] -14414.432067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008870 eV added-field ion interaction -4.627983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39056E+00 rms(broyden)= 0.39056E+00 rms(prec ) = 0.41184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 14.0093 2.3873 2.3873 2.1020 1.8083 1.8083 1.1343 1.1343 0.9121 0.9121 0.7498 0.7498 0.7331 0.7331 0.5556 0.5556 0.5393 0.3925 0.3925 0.3987 0.1232 0.3351 0.2981 0.2733 0.2632 0.2374 0.2438 0.1978 0.1892 0.1880 0.1780 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.01542844 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402940.68819325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45236027 PAW double counting = 62298.86027914 -60675.57125084 entropy T*S EENTRO = 0.00644458 eigenvalues EBANDS = -2280.35833325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.94610780 eV energy without entropy = -413.95255238 energy(sigma->0) = -413.94825599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14248 total energy-change (2. order) :-0.7028274E+00 (-0.1026543E-01) number of electron 674.0000009 magnetization 2.3688556 augmentation part 200.0362288 magnetization 1.8225715 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.674464 electrons x Angstroem Tr[quadrupol] -14415.030084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013308 eV added-field ion interaction -31.829134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31322E+00 rms(broyden)= 0.31321E+00 rms(prec ) = 0.34316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 17.9250 2.2248 2.2248 2.1616 1.8837 1.8837 1.3539 1.3539 0.9347 0.9347 0.7502 0.7502 0.7525 0.7525 0.5680 0.5680 0.6028 0.5373 0.3928 0.3928 0.1232 0.3400 0.3150 0.3023 0.2729 0.2618 0.2408 0.2368 0.1978 0.1892 0.1781 0.1762 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.80983958 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402956.15592587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77482797 PAW double counting = 62298.15921233 -60675.17108483 entropy T*S EENTRO = 0.00208872 eigenvalues EBANDS = -2237.40505024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64893522 eV energy without entropy = -414.65102394 energy(sigma->0) = -414.64963146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13555 total energy-change (2. order) :-0.2874386E+00 (-0.6575347E-02) number of electron 674.0000009 magnetization 1.6946302 augmentation part 200.0715480 magnetization 1.6066221 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.738182 electrons x Angstroem Tr[quadrupol] -14415.684641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015941 eV added-field ion interaction -48.050782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29585E+00 rms(broyden)= 0.29585E+00 rms(prec ) = 0.34721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 19.9917 2.2298 2.2298 2.1801 1.8975 1.8975 1.5410 1.5410 0.8957 0.8957 0.7518 0.7518 0.7957 0.7957 0.6632 0.5873 0.5873 0.4990 0.3928 0.3928 0.3794 0.3636 0.1232 0.3029 0.2864 0.2684 0.2546 0.2373 0.2395 0.1978 0.1892 0.1780 0.1764 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.58555828 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402963.44793769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38993187 PAW double counting = 62299.20168637 -60676.67075310 entropy T*S EENTRO = 0.00155361 eigenvalues EBANDS = -2213.33357026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93637381 eV energy without entropy = -414.93792742 energy(sigma->0) = -414.93689168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12049 total energy-change (2. order) :-0.1134579E+00 (-0.2801318E-02) number of electron 674.0000009 magnetization 1.7740383 augmentation part 200.0940249 magnetization 1.8203023 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.770322 electrons x Angstroem Tr[quadrupol] -14415.920324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017360 eV added-field ion interaction -54.739542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27160E+00 rms(broyden)= 0.27160E+00 rms(prec ) = 0.33706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 20.7613 2.2363 2.2363 2.0729 1.9377 1.9377 1.6613 1.6613 0.8803 0.8803 0.7524 0.7524 0.8465 0.8465 0.6386 0.6386 0.6521 0.5073 0.5073 0.3925 0.3925 0.3673 0.1232 0.3257 0.2979 0.2763 0.2651 0.2483 0.2381 0.2348 0.1978 0.1892 0.1781 0.1764 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.89538017 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402962.54294060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.15718131 PAW double counting = 62319.46209188 -60697.34366525 entropy T*S EENTRO = 0.00107503 eigenvalues EBANDS = -2207.01611135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04983169 eV energy without entropy = -415.05090671 energy(sigma->0) = -415.05019003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10707 total energy-change (2. order) :-0.7985169E-01 (-0.1054585E-02) number of electron 674.0000009 magnetization 1.8018587 augmentation part 200.0991168 magnetization 1.8002177 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.772352 electrons x Angstroem Tr[quadrupol] -14415.680184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017451 eV added-field ion interaction -57.188192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23944E+00 rms(broyden)= 0.23944E+00 rms(prec ) = 0.29514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 21.1733 2.2105 2.2105 2.1075 2.1075 1.7869 1.7141 1.7141 0.8874 0.8874 0.8941 0.8941 0.7515 0.7515 0.7009 0.7009 0.6178 0.5257 0.5257 0.3926 0.3926 0.4116 0.1232 0.3348 0.2940 0.2940 0.2698 0.2602 0.2427 0.2362 0.2273 0.1978 0.1892 0.1780 0.1764 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.44663775 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402955.58967540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97978315 PAW double counting = 62339.99686373 -60718.10278893 entropy T*S EENTRO = 0.00124215 eigenvalues EBANDS = -2211.19890296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12968338 eV energy without entropy = -415.13092553 energy(sigma->0) = -415.13009743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10505 total energy-change (2. order) :-0.1142421E+00 (-0.6318548E-03) number of electron 674.0000009 magnetization 1.6506939 augmentation part 200.1025652 magnetization 1.6190964 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.767213 electrons x Angstroem Tr[quadrupol] -14415.419329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017220 eV added-field ion interaction -56.807727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20037E+00 rms(broyden)= 0.20037E+00 rms(prec ) = 0.24040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 21.6250 2.1810 2.1810 2.1880 2.1880 1.7379 1.7379 1.6779 0.8995 0.8995 0.9653 0.9653 0.7509 0.7509 0.7392 0.7392 0.5760 0.5383 0.5383 0.4963 0.3927 0.3927 0.1232 0.3370 0.3091 0.3091 0.2802 0.2661 0.2455 0.2376 0.2376 0.1978 0.1892 0.1761 0.1785 0.1790 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.82733410 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402946.53090681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77414181 PAW double counting = 62355.42305203 -60733.67537118 entropy T*S EENTRO = 0.00057359 eigenvalues EBANDS = -2220.39990618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24392552 eV energy without entropy = -415.24449911 energy(sigma->0) = -415.24411672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10457 total energy-change (2. order) :-0.1206147E+00 (-0.4390725E-03) number of electron 674.0000009 magnetization 1.4888680 augmentation part 200.1098174 magnetization 1.4647352 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.754957 electrons x Angstroem Tr[quadrupol] -14415.254495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016674 eV added-field ion interaction -53.647758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16748E+00 rms(broyden)= 0.16748E+00 rms(prec ) = 0.19953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 21.9823 2.1600 2.1600 2.2232 2.2232 1.8318 1.6768 1.6768 1.0679 1.0679 0.9113 0.9113 0.7506 0.7506 0.7575 0.7575 0.5574 0.5574 0.5559 0.5559 0.3928 0.3928 0.3625 0.3625 0.1232 0.3133 0.2976 0.2722 0.2629 0.2454 0.2383 0.2348 0.1978 0.1892 0.1781 0.1764 0.1650 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.98784985 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402936.40050769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57612446 PAW double counting = 62362.69579624 -60741.02684502 entropy T*S EENTRO = 0.00004012 eigenvalues EBANDS = -2233.53415528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36454021 eV energy without entropy = -415.36458033 energy(sigma->0) = -415.36455359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.9033886E-01 (-0.3870344E-03) number of electron 674.0000009 magnetization 1.4282530 augmentation part 200.1240532 magnetization 1.4124863 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.724800 electrons x Angstroem Tr[quadrupol] -14414.933851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015369 eV added-field ion interaction -49.342200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14807E+00 rms(broyden)= 0.14807E+00 rms(prec ) = 0.17863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 22.1168 2.4142 2.4142 2.1429 2.1429 2.0931 1.5928 1.5928 1.1943 1.1943 0.9093 0.9093 0.7513 0.7513 0.8011 0.8011 0.6129 0.6129 0.5913 0.5248 0.5248 0.3926 0.3926 0.3701 0.1232 0.3336 0.2994 0.2957 0.2719 0.2625 0.2444 0.2370 0.2351 0.1978 0.1892 0.1780 0.1764 0.1678 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.29471306 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402922.11666822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40495713 PAW double counting = 62365.02533794 -60743.40095084 entropy T*S EENTRO = 0.00004533 eigenvalues EBANDS = -2251.99947059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45487907 eV energy without entropy = -415.45492440 energy(sigma->0) = -415.45489418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11691 total energy-change (2. order) :-0.6658270E-01 (-0.7262842E-03) number of electron 674.0000009 magnetization 1.5739245 augmentation part 200.1476029 magnetization 1.5319100 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.666111 electrons x Angstroem Tr[quadrupol] -14414.065194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012980 eV added-field ion interaction -45.346832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11538E+00 rms(broyden)= 0.11538E+00 rms(prec ) = 0.13856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 22.0718 2.6918 2.6918 2.1396 2.1396 2.1771 1.7138 1.7138 1.1873 1.1873 0.9034 0.9034 0.7515 0.7515 0.8365 0.8365 0.6721 0.6721 0.6154 0.5451 0.5451 0.3927 0.3927 0.4015 0.1232 0.3398 0.3084 0.3084 0.2885 0.2698 0.2591 0.2437 0.2375 0.2349 0.1978 0.1892 0.1780 0.1764 0.1679 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.29246852 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402897.40199225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21849733 PAW double counting = 62367.65559929 -60746.08529996 entropy T*S EENTRO = -0.00018416 eigenvalues EBANDS = -2280.53770767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52146177 eV energy without entropy = -415.52127761 energy(sigma->0) = -415.52140039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12649 total energy-change (2. order) :-0.1227008E+00 (-0.1230139E-02) number of electron 674.0000009 magnetization 1.7000299 augmentation part 200.1776709 magnetization 1.5724212 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.580494 electrons x Angstroem Tr[quadrupol] -14412.788343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009858 eV added-field ion interaction -36.054390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65767E-01 rms(broyden)= 0.65764E-01 rms(prec ) = 0.69514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 21.8977 3.0491 3.0491 2.1401 2.1401 1.9724 1.8767 1.8767 1.2360 1.2360 0.9003 0.9003 0.7514 0.7514 0.8332 0.8332 0.7699 0.7699 0.5614 0.5614 0.5638 0.5638 0.3927 0.3927 0.1232 0.3660 0.3376 0.3087 0.2985 0.2746 0.2651 0.2561 0.2401 0.2368 0.2368 0.1978 0.1892 0.1780 0.1764 0.1678 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.58803328 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402859.22745209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93665413 PAW double counting = 62376.92465578 -60755.45517881 entropy T*S EENTRO = -0.00043785 eigenvalues EBANDS = -2327.74759413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64416257 eV energy without entropy = -415.64372472 energy(sigma->0) = -415.64401662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11849 total energy-change (2. order) :-0.1685957E+00 (-0.6658349E-03) number of electron 674.0000009 magnetization 1.3475492 augmentation part 200.1975603 magnetization 1.1530400 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.496886 electrons x Angstroem Tr[quadrupol] -14411.644964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007223 eV added-field ion interaction -27.896431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57930E-01 rms(broyden)= 0.57928E-01 rms(prec ) = 0.59240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 21.9898 3.7509 3.1330 2.1473 2.1473 2.0916 2.0916 1.6341 1.3515 1.3515 0.8993 0.8993 0.7514 0.7514 0.8177 0.8177 0.8454 0.8454 0.6019 0.6019 0.5616 0.5616 0.3927 0.3927 0.4395 0.1232 0.3430 0.3430 0.3037 0.3013 0.2728 0.2650 0.2524 0.2411 0.2369 0.2356 0.1978 0.1892 0.1780 0.1764 0.1678 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.74862731 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402827.91369387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66955185 PAW double counting = 62390.39500513 -60769.04049993 entropy T*S EENTRO = -0.00020903 eigenvalues EBANDS = -2367.00869683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81275825 eV energy without entropy = -415.81254922 energy(sigma->0) = -415.81268858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11998 total energy-change (2. order) :-0.7812492E-01 (-0.7594033E-03) number of electron 674.0000009 magnetization 0.4079063 augmentation part 200.2187263 magnetization 0.2430362 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.401468 electrons x Angstroem Tr[quadrupol] -14410.654022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004715 eV added-field ion interaction -15.352514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46521E-01 rms(broyden)= 0.46517E-01 rms(prec ) = 0.49213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 22.6480 5.6878 2.7409 2.1562 2.1562 2.3538 2.3538 1.5035 1.5035 1.2493 1.2493 0.9005 0.9005 0.7514 0.7514 0.8173 0.8173 0.8571 0.6287 0.5870 0.5870 0.5584 0.5584 0.3927 0.3927 0.1232 0.3662 0.3494 0.3251 0.3005 0.2960 0.2723 0.2640 0.2482 0.2400 0.2364 0.2364 0.1978 0.1892 0.1780 0.1764 0.1678 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.29505228 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402794.80477716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50449189 PAW double counting = 62402.27718306 -60781.04620461 entropy T*S EENTRO = -0.00028294 eigenvalues EBANDS = -2412.45350281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89088318 eV energy without entropy = -415.89060023 energy(sigma->0) = -415.89078886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12518 total energy-change (2. order) :-0.8747248E-01 (-0.1096667E-02) number of electron 674.0000009 magnetization 0.1240208 augmentation part 200.2426079 magnetization 0.1172124 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.332889 electrons x Angstroem Tr[quadrupol] -14409.513757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003242 eV added-field ion interaction -9.750347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36259E-01 rms(broyden)= 0.36256E-01 rms(prec ) = 0.38808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 22.8332 6.5696 2.7764 2.3798 2.3798 2.1567 2.1567 1.5149 1.5149 1.3276 1.3276 0.9007 0.9007 0.7514 0.7514 0.8289 0.8289 0.7716 0.7716 0.5860 0.5860 0.5665 0.5324 0.5324 0.3927 0.3927 0.1232 0.3730 0.3390 0.3194 0.3003 0.2947 0.2724 0.2634 0.2483 0.2395 0.2368 0.2362 0.1978 0.1892 0.1780 0.1764 0.1678 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.89869281 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402764.50098257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33406054 PAW double counting = 62404.96628414 -60783.84087593 entropy T*S EENTRO = -0.00076956 eigenvalues EBANDS = -2448.17192220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97835566 eV energy without entropy = -415.97758610 energy(sigma->0) = -415.97809914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11359 total energy-change (2. order) :-0.7021262E-01 (-0.4800535E-03) number of electron 674.0000009 magnetization -0.0504278 augmentation part 200.2432377 magnetization -0.0145592 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.308341 electrons x Angstroem Tr[quadrupol] -14408.930459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002781 eV added-field ion interaction -8.111350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35311E-01 rms(broyden)= 0.35311E-01 rms(prec ) = 0.37536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 23.0932 4.5479 2.8773 2.1069 2.1069 2.1817 2.1817 1.4716 1.4716 0.9173 0.9173 0.9707 0.8018 0.8018 0.7524 0.7524 0.6023 0.5528 0.5528 0.5314 0.4852 0.4165 0.1318 0.3767 0.3430 0.1650 0.1689 0.1701 0.1776 0.1888 0.1979 0.3177 0.2971 0.2971 0.2826 0.2712 0.2525 0.2358 0.2398 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.53814970 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402752.39841815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24732304 PAW double counting = 62404.46645191 -60783.32563064 entropy T*S EENTRO = -0.00085528 eigenvalues EBANDS = -2461.91274597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04856827 eV energy without entropy = -416.04771300 energy(sigma->0) = -416.04828318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11886 total energy-change (2. order) :-0.5799420E-01 (-0.7006818E-03) number of electron 674.0000009 magnetization 0.1427088 augmentation part 200.2215266 magnetization 0.2191487 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.347140 electrons x Angstroem Tr[quadrupol] -14409.163403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003525 eV added-field ion interaction -10.167753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28404E-01 rms(broyden)= 0.28401E-01 rms(prec ) = 0.32682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 22.8270 5.4752 2.9449 2.0958 2.0958 2.0826 2.0826 1.6058 1.3641 1.3641 0.9181 0.9181 0.7979 0.7979 0.7519 0.7519 0.6088 0.6088 0.5474 0.5474 0.5323 0.4733 0.4166 0.3774 0.1332 0.3266 0.1650 0.1694 0.1694 0.1776 0.1888 0.1979 0.3074 0.2977 0.2911 0.2734 0.2687 0.2517 0.2358 0.2398 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.48100314 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402763.54370690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26031120 PAW double counting = 62396.47771588 -60775.19471053 entropy T*S EENTRO = -0.00057403 eigenvalues EBANDS = -2448.92375836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10656247 eV energy without entropy = -416.10598844 energy(sigma->0) = -416.10637113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.4725506E-01 (-0.3265617E-03) number of electron 674.0000009 magnetization 0.2049216 augmentation part 200.2150408 magnetization 0.2287747 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.335386 electrons x Angstroem Tr[quadrupol] -14408.760641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003291 eV added-field ion interaction -9.823489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18167E-01 rms(broyden)= 0.18166E-01 rms(prec ) = 0.19348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 22.7515 6.4462 2.9263 2.0952 2.0952 2.0917 2.0917 2.0059 1.3663 1.3663 0.9211 0.9211 0.7703 0.7703 0.7482 0.7482 0.7191 0.7191 0.5475 0.5475 0.5312 0.4679 0.1316 0.4117 0.3738 0.3738 0.1649 0.1687 0.1707 0.1775 0.1888 0.1979 0.3219 0.3062 0.2939 0.2939 0.2688 0.2601 0.2507 0.2357 0.2398 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.82550155 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402757.50140738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21402074 PAW double counting = 62398.05091424 -60776.74253239 entropy T*S EENTRO = -0.00083584 eigenvalues EBANDS = -2455.33663557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15381753 eV energy without entropy = -416.15298169 energy(sigma->0) = -416.15353892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11453 total energy-change (2. order) :-0.2723519E-01 (-0.2659335E-03) number of electron 674.0000009 magnetization 0.1267007 augmentation part 200.2112854 magnetization 0.1236663 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.329043 electrons x Angstroem Tr[quadrupol] -14408.427283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003167 eV added-field ion interaction -9.637701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15351E-01 rms(broyden)= 0.15350E-01 rms(prec ) = 0.16590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 22.8321 7.7088 2.9536 2.0970 2.0970 2.2009 2.2009 2.0613 1.4240 1.4240 0.9222 0.9222 0.7569 0.7569 0.8362 0.8362 0.7598 0.7598 0.5512 0.5512 0.5366 0.4907 0.4907 0.4286 0.1281 0.3778 0.3359 0.1649 0.1684 0.1717 0.1776 0.1888 0.1979 0.3174 0.2993 0.2993 0.2879 0.2696 0.2533 0.2495 0.2358 0.2396 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.01141347 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402752.06054405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18453107 PAW double counting = 62397.83606659 -60776.50740200 entropy T*S EENTRO = -0.00086398 eigenvalues EBANDS = -2460.98141092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18105272 eV energy without entropy = -416.18018874 energy(sigma->0) = -416.18076473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.3382902E-01 (-0.1496426E-03) number of electron 674.0000009 magnetization 0.0904736 augmentation part 200.2120107 magnetization 0.0904966 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.326456 electrons x Angstroem Tr[quadrupol] -14408.108030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003118 eV added-field ion interaction -10.535926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14730E-01 rms(broyden)= 0.14730E-01 rms(prec ) = 0.18131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 22.8339 9.0647 3.0155 2.0962 2.0962 2.3052 2.3052 2.0353 1.4643 1.4643 0.9224 0.9224 0.9025 0.9025 0.7906 0.7906 0.7441 0.7441 0.6055 0.5506 0.5506 0.5101 0.4498 0.4498 0.1283 0.4156 0.3774 0.1649 0.1684 0.1714 0.1775 0.1888 0.1979 0.3284 0.3089 0.2990 0.2953 0.2858 0.2702 0.2518 0.2357 0.2394 0.2394 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.11323727 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402747.44201068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14499101 PAW double counting = 62395.33939989 -60773.99385356 entropy T*S EENTRO = -0.00086211 eigenvalues EBANDS = -2464.71294066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21488174 eV energy without entropy = -416.21401963 energy(sigma->0) = -416.21459437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.5123563E-01 (-0.1062194E-03) number of electron 674.0000009 magnetization 0.0736813 augmentation part 200.2130274 magnetization 0.0692386 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.327974 electrons x Angstroem Tr[quadrupol] -14407.908878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003147 eV added-field ion interaction -10.584918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14598E-01 rms(broyden)= 0.14597E-01 rms(prec ) = 0.20223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 17.4327 7.0987 2.0996 2.0996 2.5779 2.0443 2.0443 1.4189 1.4189 1.0786 1.0786 0.9415 0.9415 0.7845 0.7845 0.6691 0.6691 0.5855 0.5855 0.5416 0.0951 0.4131 0.3795 0.3531 0.3531 0.3207 0.1646 0.1677 0.1773 0.1820 0.1978 0.2135 0.2974 0.2852 0.2765 0.2723 0.2344 0.2390 0.2500 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.06421658 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402744.29182944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09129140 PAW double counting = 62393.42819180 -60772.07096438 entropy T*S EENTRO = -0.00079594 eigenvalues EBANDS = -2467.82338449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26611736 eV energy without entropy = -416.26532142 energy(sigma->0) = -416.26585205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.3429897E-01 (-0.2587872E-04) number of electron 674.0000009 magnetization 0.0503542 augmentation part 200.2133082 magnetization 0.0435805 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.334959 electrons x Angstroem Tr[quadrupol] -14407.857585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003282 eV added-field ion interaction -11.809753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13933E-01 rms(broyden)= 0.13932E-01 rms(prec ) = 0.19323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3111 17.7222 7.7115 2.0616 2.0616 2.5714 2.0709 2.0709 1.4581 1.4581 1.1733 1.1733 0.8389 0.8389 0.8940 0.8940 0.8965 0.6052 0.6052 0.5398 0.5398 0.4713 0.0943 0.4124 0.3750 0.3522 0.3522 0.3205 0.1646 0.1676 0.1773 0.1834 0.1978 0.2142 0.2946 0.2828 0.2762 0.2681 0.2345 0.2390 0.2476 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.83924600 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402744.76052200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05885641 PAW double counting = 62392.40631166 -60771.04396285 entropy T*S EENTRO = -0.00078928 eigenvalues EBANDS = -2466.13671339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30041634 eV energy without entropy = -416.29962705 energy(sigma->0) = -416.30015324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9608 total energy-change (2. order) :-0.2570607E-01 (-0.1365235E-04) number of electron 674.0000009 magnetization 0.0010880 augmentation part 200.2130147 magnetization -0.0040422 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.342052 electrons x Angstroem Tr[quadrupol] -14407.894388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003423 eV added-field ion interaction -12.059829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96774E-02 rms(broyden)= 0.96772E-02 rms(prec ) = 0.13454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 17.7781 8.1263 2.0513 2.0513 2.5769 2.0751 2.0751 1.8362 1.4957 1.4957 0.8618 0.8618 0.9580 0.9580 0.8313 0.8313 0.5779 0.5779 0.6103 0.6103 0.5584 0.0904 0.4193 0.3858 0.3546 0.3546 0.3371 0.3170 0.1646 0.1676 0.1773 0.1837 0.1979 0.2133 0.2952 0.2813 0.2734 0.2684 0.2344 0.2389 0.2472 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.58902998 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402745.86051655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03735666 PAW double counting = 62392.91363782 -60771.56001786 entropy T*S EENTRO = -0.00074705 eigenvalues EBANDS = -2464.78202251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32612241 eV energy without entropy = -416.32537535 energy(sigma->0) = -416.32587339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9623 total energy-change (2. order) :-0.1302747E-01 (-0.9774267E-05) number of electron 674.0000009 magnetization -0.0237131 augmentation part 200.2127428 magnetization -0.0203085 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.351625 electrons x Angstroem Tr[quadrupol] -14407.931926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003617 eV added-field ion interaction -13.446456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59810E-02 rms(broyden)= 0.59808E-02 rms(prec ) = 0.83571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 17.9493 8.2638 2.0554 2.0554 2.5722 2.2440 2.0543 1.9536 1.4800 1.4800 0.9973 0.9973 0.8556 0.8556 0.8369 0.8369 0.7166 0.7166 0.6536 0.5890 0.5890 0.4641 0.0897 0.3996 0.3728 0.3728 0.3549 0.3221 0.3149 0.1646 0.1676 0.1773 0.1838 0.1979 0.2131 0.2942 0.2811 0.2735 0.2680 0.2345 0.2390 0.2476 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.20220851 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402747.91563241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02968324 PAW double counting = 62392.99253560 -60771.64848797 entropy T*S EENTRO = -0.00071123 eigenvalues EBANDS = -2461.33590274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33914988 eV energy without entropy = -416.33843865 energy(sigma->0) = -416.33891280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8686 total energy-change (2. order) :-0.3545305E-02 (-0.5352047E-05) number of electron 674.0000009 magnetization -0.0309873 augmentation part 200.2128568 magnetization -0.0231275 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.358624 electrons x Angstroem Tr[quadrupol] -14407.901363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003763 eV added-field ion interaction -15.854112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44506E-02 rms(broyden)= 0.44504E-02 rms(prec ) = 0.56574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 17.9951 8.5730 2.0911 2.0911 2.7261 2.5577 2.0779 1.7401 1.4480 1.4480 1.4265 1.0021 1.0021 0.8537 0.8537 0.8404 0.8404 0.6579 0.6579 0.5628 0.5628 0.4952 0.0860 0.4188 0.3781 0.3781 0.3556 0.3362 0.3193 0.1646 0.1676 0.1772 0.1836 0.1978 0.2128 0.3027 0.2913 0.2834 0.2728 0.2681 0.2347 0.2387 0.2473 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.79440695 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402749.63136348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02920918 PAW double counting = 62392.62170598 -60771.28077600 entropy T*S EENTRO = -0.00070730 eigenvalues EBANDS = -2457.21232763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34269518 eV energy without entropy = -416.34198788 energy(sigma->0) = -416.34245941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8388 total energy-change (2. order) :-0.1900163E-02 (-0.5045776E-05) number of electron 674.0000009 magnetization -0.0231961 augmentation part 200.2127105 magnetization -0.0143936 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.365320 electrons x Angstroem Tr[quadrupol] -14407.864950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003904 eV added-field ion interaction -18.330078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28045E-02 rms(broyden)= 0.28042E-02 rms(prec ) = 0.32450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 12.9372 7.7891 2.9583 2.4133 1.8520 1.8520 1.6277 1.6277 1.5297 0.8910 0.8910 0.9055 0.9055 0.9327 0.7118 0.7118 0.6745 0.6281 0.6281 0.5073 0.5073 0.0919 0.3743 0.3743 0.1646 0.1675 0.1770 0.1848 0.3468 0.3233 0.3137 0.2140 0.2948 0.2758 0.2758 0.2615 0.2430 0.2430 0.2347 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.31829900 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402751.32289192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03028594 PAW double counting = 62392.40938582 -60771.07015413 entropy T*S EENTRO = -0.00071209 eigenvalues EBANDS = -2453.04596508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34459534 eV energy without entropy = -416.34388326 energy(sigma->0) = -416.34435798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7205 total energy-change (2. order) :-0.5494602E-03 (-0.1987269E-05) number of electron 674.0000009 magnetization -0.0025397 augmentation part 200.2122343 magnetization 0.0043083 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.368543 electrons x Angstroem Tr[quadrupol] -14407.790012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003974 eV added-field ion interaction -20.690948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18979E-02 rms(broyden)= 0.18976E-02 rms(prec ) = 0.21693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 12.8290 8.0747 3.1822 2.4006 1.8523 1.8523 1.7584 1.7584 1.5585 0.8916 0.8916 1.0545 0.9043 0.9043 0.7794 0.7110 0.7110 0.6100 0.6100 0.5802 0.5105 0.0909 0.3790 0.3790 0.3518 0.3518 0.1646 0.1675 0.1769 0.1846 0.3183 0.3095 0.2143 0.2928 0.2710 0.2743 0.2500 0.2344 0.2428 0.2428 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.95735951 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402752.22595959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03200607 PAW double counting = 62392.58320666 -60771.24458265 entropy T*S EENTRO = -0.00073132 eigenvalues EBANDS = -2449.78360060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34514480 eV energy without entropy = -416.34441348 energy(sigma->0) = -416.34490103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7081 total energy-change (2. order) :-0.3602855E-03 (-0.1753873E-05) number of electron 674.0000009 magnetization -0.0012602 augmentation part 200.2118905 magnetization 0.0011940 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.371150 electrons x Angstroem Tr[quadrupol] -14407.760986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004030 eV added-field ion interaction -21.944691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15182E-02 rms(broyden)= 0.15179E-02 rms(prec ) = 0.20279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 12.8705 8.0636 3.3838 2.4045 1.8524 1.8524 1.7993 1.7993 1.6659 1.1093 1.1093 0.8852 0.8852 0.9201 0.9201 0.6889 0.6889 0.6869 0.5823 0.5823 0.5070 0.4752 0.0890 0.3714 0.3714 0.3501 0.1646 0.1675 0.1836 0.1771 0.3228 0.3075 0.3075 0.2138 0.2935 0.2758 0.2682 0.2477 0.2437 0.2437 0.2350 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.70356050 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402752.96188799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03353801 PAW double counting = 62392.64943449 -60771.31016752 entropy T*S EENTRO = -0.00073720 eigenvalues EBANDS = -2447.79640250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34550509 eV energy without entropy = -416.34476790 energy(sigma->0) = -416.34525936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6533 total energy-change (2. order) :-0.4054039E-03 (-0.8249362E-06) number of electron 674.0000009 magnetization -0.0018088 augmentation part 200.2119258 magnetization 0.0001160 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.373191 electrons x Angstroem Tr[quadrupol] -14407.785345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004074 eV added-field ion interaction -22.065348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10165E-02 rms(broyden)= 0.10161E-02 rms(prec ) = 0.13243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2170 12.9747 8.1882 3.4691 1.8457 1.8457 2.4546 1.9355 1.8724 1.8724 1.2311 1.2311 0.8898 0.8898 0.9078 0.9078 0.7061 0.7061 0.6982 0.5969 0.5969 0.5869 0.4960 0.0892 0.4013 0.3678 0.3678 0.3504 0.1645 0.1676 0.1771 0.1835 0.2063 0.3179 0.3105 0.2881 0.2881 0.2752 0.2664 0.2440 0.2440 0.2454 0.2357 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.58285946 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402753.51802909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03411778 PAW double counting = 62392.67155604 -60771.33274141 entropy T*S EENTRO = -0.00072810 eigenvalues EBANDS = -2447.12010229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34591049 eV energy without entropy = -416.34518239 energy(sigma->0) = -416.34566779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5974 total energy-change (2. order) :-0.5452901E-03 (-0.6887930E-06) number of electron 674.0000009 magnetization -0.0095247 augmentation part 200.2121798 magnetization -0.0080932 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.374246 electrons x Angstroem Tr[quadrupol] -14407.738461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004097 eV added-field ion interaction -23.244314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58802E-03 rms(broyden)= 0.58734E-03 rms(prec ) = 0.67255E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2246 13.0154 8.3110 3.6521 1.9185 1.9185 2.3917 2.2497 1.8862 1.8862 1.3920 1.2445 0.8877 0.8877 0.9070 0.9070 0.7795 0.7795 0.7015 0.0838 0.6075 0.6075 0.5948 0.4934 0.4934 0.3852 0.3724 0.1645 0.1676 0.1770 0.1841 0.2019 0.3477 0.3438 0.3179 0.3103 0.2915 0.2794 0.2726 0.2626 0.2451 0.2451 0.2434 0.2362 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.40387049 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402753.72925248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03373362 PAW double counting = 62392.57156922 -60771.23202786 entropy T*S EENTRO = -0.00072164 eigenvalues EBANDS = -2445.73078426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34645578 eV energy without entropy = -416.34573414 energy(sigma->0) = -416.34621524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5785 total energy-change (2. order) :-0.4032118E-03 (-0.5849551E-06) number of electron 674.0000009 magnetization -0.0031270 augmentation part 200.2123999 magnetization -0.0004260 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.375191 electrons x Angstroem Tr[quadrupol] -14407.748086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004118 eV added-field ion interaction -23.303058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74607E-03 rms(broyden)= 0.74554E-03 rms(prec ) = 0.82960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 11.2667 7.3587 3.4054 2.1734 2.0879 2.0879 1.3901 1.3901 1.8581 1.2515 1.0365 0.8701 0.6510 0.6510 0.7400 0.7400 0.6692 0.6692 0.0562 0.5926 0.5027 0.5027 0.3866 0.3657 0.3657 0.1644 0.1674 0.1769 0.3261 0.3160 0.3079 0.2936 0.2732 0.2566 0.2566 0.2567 0.2308 0.2443 0.2382 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.34510569 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402753.93850052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03339051 PAW double counting = 62392.48301804 -60771.14331241 entropy T*S EENTRO = -0.00071856 eigenvalues EBANDS = -2445.46299887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34685900 eV energy without entropy = -416.34614044 energy(sigma->0) = -416.34661948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3998 total energy-change (2. order) :-0.1406295E-03 (-0.1699002E-06) number of electron 674.0000009 magnetization -0.0003555 augmentation part 200.2122195 magnetization 0.0009232 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.375618 electrons x Angstroem Tr[quadrupol] -14407.750925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004128 eV added-field ion interaction -23.329536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39535E-03 rms(broyden)= 0.39440E-03 rms(prec ) = 0.42800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 11.3088 7.3548 3.7165 2.4046 2.0874 2.0874 1.9681 1.3763 1.3763 1.3320 1.0746 0.8811 0.8031 0.8031 0.7580 0.7580 0.5974 0.5974 0.6128 0.5507 0.5507 0.0627 0.4341 0.3893 0.3614 0.3614 0.1645 0.1674 0.1769 0.3110 0.3145 0.3015 0.2716 0.2716 0.2576 0.2576 0.2303 0.2566 0.2398 0.2398 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.31861801 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402754.05200918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03357224 PAW double counting = 62392.58683760 -60771.24712519 entropy T*S EENTRO = -0.00072257 eigenvalues EBANDS = -2445.32332764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34699963 eV energy without entropy = -416.34627705 energy(sigma->0) = -416.34675877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5411 total energy-change (2. order) :-0.1138486E-03 (-0.2330091E-06) number of electron 674.0000009 magnetization -0.0043545 augmentation part 200.2121726 magnetization -0.0038006 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.374835 electrons x Angstroem Tr[quadrupol] -14408.553614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004110 eV added-field ion interaction -7.623856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12197E-02 rms(broyden)= 0.12193E-02 rms(prec ) = 0.17727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 11.3633 6.8013 3.7486 2.9574 2.2448 1.4394 1.4394 1.8520 1.8520 1.2091 1.1240 1.0561 0.7844 0.7844 0.8029 0.8029 0.5958 0.5958 0.6611 0.0104 0.5685 0.5685 0.5091 0.4236 0.3892 0.3608 0.3406 0.1644 0.1769 0.1675 0.3152 0.3091 0.3025 0.2718 0.2655 0.2437 0.2437 0.2325 0.2557 0.2396 0.2396 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.02431509 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402754.24358486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03368262 PAW double counting = 62392.57873951 -60771.23885618 entropy T*S EENTRO = -0.00071788 eigenvalues EBANDS = -2460.83784888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34711347 eV energy without entropy = -416.34639560 energy(sigma->0) = -416.34687418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3344 total energy-change (2. order) :-0.5461853E-04 (-0.5707568E-07) number of electron 674.0000009 magnetization -0.0021866 augmentation part 200.2122169 magnetization -0.0007624 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.374600 electrons x Angstroem Tr[quadrupol] -14408.894012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004105 eV added-field ion interaction -0.913110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10196E-02 rms(broyden)= 0.10192E-02 rms(prec ) = 0.14642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 11.4460 7.4355 3.8955 2.9789 2.2591 1.3739 1.3739 1.8614 1.8614 1.2743 1.2743 1.1331 0.6237 0.6237 0.8481 0.8481 0.7456 0.7456 0.0094 0.6203 0.5672 0.5672 0.5212 0.5212 0.4085 0.3764 0.1645 0.1675 0.1770 0.3592 0.3445 0.3119 0.3119 0.3035 0.2476 0.2476 0.2298 0.2400 0.2400 0.2445 0.2549 0.2721 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73506598 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402754.22729155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03349113 PAW double counting = 62392.51521601 -60771.17516926 entropy T*S EENTRO = -0.00071752 eigenvalues EBANDS = -2467.56492000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34716809 eV energy without entropy = -416.34645058 energy(sigma->0) = -416.34692892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2877 total energy-change (2. order) :-0.3310432E-04 (-0.2602596E-07) number of electron 674.0000009 magnetization -0.0021566 augmentation part 200.2121846 magnetization -0.0012535 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.375120 electrons x Angstroem Tr[quadrupol] -14409.067503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004117 eV added-field ion interaction 2.443259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30616E-03 rms(broyden)= 0.30486E-03 rms(prec ) = 0.35769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1867 11.5058 7.1929 4.5199 3.1118 1.3588 1.3588 2.2452 2.0086 1.8200 1.8200 1.2035 1.0053 1.0053 0.6563 0.6563 0.8302 0.0003 0.7182 0.7182 0.5669 0.5669 0.6151 0.6151 0.5774 0.4641 0.3935 0.1645 0.1675 0.1770 0.3630 0.3506 0.3455 0.3105 0.3105 0.2929 0.2187 0.2733 0.2634 0.2325 0.2325 0.2535 0.2459 0.2381 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09142406 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402754.27567274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03355286 PAW double counting = 62392.50387521 -60771.16372170 entropy T*S EENTRO = -0.00072059 eigenvalues EBANDS = -2470.87309542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34720120 eV energy without entropy = -416.34648061 energy(sigma->0) = -416.34696100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4395 total energy-change (2. order) :-0.7369454E-04 (-0.1110890E-06) number of electron 674.0000009 magnetization 0.0001692 augmentation part 200.2121512 magnetization 0.0009172 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.376177 electrons x Angstroem Tr[quadrupol] -14409.073396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004140 eV added-field ion interaction 2.450145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72661E-03 rms(broyden)= 0.72604E-03 rms(prec ) = 0.10623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1176 9.6402 6.3925 3.4605 2.8265 2.3121 2.0455 1.8526 0.8500 0.8500 1.1544 1.0518 1.0518 0.9499 0.9253 0.0057 0.7600 0.6960 0.6622 0.6622 0.5933 0.5371 0.4867 0.3897 0.3897 0.1773 0.1644 0.1675 0.3571 0.3571 0.2095 0.3352 0.3127 0.3054 0.2788 0.2694 0.2307 0.2414 0.2417 0.2584 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09828652 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402754.36447648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03354458 PAW double counting = 62392.50123197 -60771.16123172 entropy T*S EENTRO = -0.00072405 eigenvalues EBANDS = -2470.79106283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34727489 eV energy without entropy = -416.34655085 energy(sigma->0) = -416.34703354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2611 total energy-change (2. order) :-0.6820839E-05 (-0.1156262E-07) number of electron 674.0000009 magnetization 0.0001692 augmentation part 200.2121512 magnetization 0.0009172 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.376342 electrons x Angstroem Tr[quadrupol] -14409.074454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004143 eV added-field ion interaction 2.451220 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09935822 Ewald energy TEWEN = 352774.38652380 -Hartree energ DENC = -402754.39135541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03361942 PAW double counting = 62392.50863575 -60771.16857810 entropy T*S EENTRO = -0.00072398 eigenvalues EBANDS = -2470.76539473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34728171 eV energy without entropy = -416.34655773 energy(sigma->0) = -416.34704039 -------------------------------------------------------------------------------------------------------- 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 -73.7395 2 -73.7283 3 -73.7347 4 -73.7345 5 -73.7442 6 -73.7411 7 -73.7400 8 -73.7451 9 -73.7384 10 -73.7290 11 -73.7358 12 -73.7226 13 -73.7355 14 -73.7237 15 -73.7455 16 -73.7388 17 -74.2476 18 -74.2635 19 -74.2526 20 -74.2512 21 -74.2417 22 -74.2610 23 -74.2543 24 -74.2739 25 -74.2582 26 -74.2499 27 -74.2489 28 -74.2460 29 -74.2580 30 -74.2512 31 -74.2492 32 -74.2666 33 -74.2968 34 -74.2469 35 -74.2800 36 -74.2564 37 -74.2376 38 -74.2389 39 -74.2478 40 -74.2426 41 -74.2628 42 -74.2544 43 -74.2571 44 -74.2591 45 -74.2459 46 -74.2554 47 -74.2654 48 -74.2414 49 -73.8455 50 -73.6991 51 -73.7614 52 -73.7250 53 -73.7643 54 -73.7274 55 -73.7568 56 -73.7429 57 -73.7274 58 -73.7446 59 -73.7340 60 -73.7521 61 -73.7604 62 -73.7658 63 -73.7379 64 -73.7408 65 -39.4704 66 -40.4853 67 -39.8170 68 -40.0362 69 -76.6678 70 -76.0546 71 -77.4525 72 -77.3506 73 -95.2337 E-fermi : -0.0859 XC(G=0): -5.1411 alpha+bet : -5.3802 Fermi energy: -0.0858687019 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5393 1.00000 2 -22.2857 1.00000 3 -20.9630 1.00000 4 -20.6977 1.00000 5 -10.7630 1.00000 6 -9.6894 1.00000 7 -9.3687 1.00000 8 -8.7438 1.00000 9 -8.3261 1.00000 10 -7.8539 1.00000 11 -7.8521 1.00000 12 -7.8503 1.00000 13 -7.8451 1.00000 14 -7.8423 1.00000 15 -7.8402 1.00000 16 -7.5794 1.00000 17 -7.5386 1.00000 18 -7.3207 1.00000 19 -7.2141 1.00000 20 -7.1632 1.00000 21 -6.9192 1.00000 22 -6.9177 1.00000 23 -6.9162 1.00000 24 -6.7764 1.00000 25 -6.7756 1.00000 26 -6.7739 1.00000 27 -6.7674 1.00000 28 -6.7652 1.00000 29 -6.7576 1.00000 30 -6.7550 1.00000 31 -6.7525 1.00000 32 -6.7503 1.00000 33 -6.3167 1.00000 34 -6.3136 1.00000 35 -6.3117 1.00000 36 -6.0414 1.00000 37 -6.0218 1.00000 38 -6.0170 1.00000 39 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-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70578 E6 (eV) : -19.9363 E8 (eV) : -17.7695 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388414.53650387642.25023************ -494.18902 -133.54677 11.15553 Hartree398683.16529398071.76009************ -296.63298 -95.82326 71.41705 E(xc) -2991.20074 -2991.63368 -3010.74115 -0.74076 -0.17785 -0.24198 Local ************************805083.24268 766.69346 232.73738 -86.64642 n-local 307.24337 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-.461E+01 0.173E-03 -.308E-03 0.937E-02 ----------------------------------------------------------------------------------------------- -.495E+02 0.744E+00 -.389E+01 0.853E-13 0.284E-13 -.125E-10 0.495E+02 -.744E+00 0.574E+01 0.656E-03 0.230E-03 -.187E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00422 6.36744 0.01854 0.003867 -0.002140 -0.010144 9.62020 8.76713 0.01271 0.004104 -0.004291 -0.000024 8.23496 6.36769 0.01671 -0.004096 -0.005439 -0.032971 6.84640 8.76857 0.01975 -0.002253 -0.004038 -0.018978 12.38983 3.96531 0.02078 0.006112 -0.005039 -0.015551 11.00684 1.56322 0.02836 -0.002837 -0.002763 -0.009566 9.62062 3.96493 0.02010 -0.000952 -0.005350 -0.023836 2.69277 1.56666 0.02404 0.000834 0.004409 0.001360 15.16085 8.76710 0.02301 0.003602 -0.001780 -0.010293 13.77316 6.36762 0.01441 0.001822 -0.000551 -0.009277 12.38942 8.76566 0.01905 0.002120 -0.005103 0.001142 5.45965 6.36756 0.01108 0.000419 -0.004964 -0.018225 8.23269 1.56139 0.02431 0.001110 0.000002 -0.007689 6.84855 3.96335 0.01585 -0.003131 -0.002193 -0.014561 5.46156 1.56410 0.02835 0.001534 -0.000929 0.000240 4.07504 3.96361 0.02100 0.001999 -0.001576 -0.016121 12.39075 7.16291 2.31691 0.002661 -0.001997 0.004289 11.00926 4.76022 2.31380 0.000148 0.001653 -0.019274 9.62283 7.16589 2.31106 -0.002313 0.004575 -0.012480 13.77743 4.76216 2.30989 0.014679 0.002940 0.009121 11.00751 9.56206 2.32094 -0.001694 0.001120 0.006758 4.08630 2.36648 2.33206 0.009073 0.015056 0.002154 8.23941 9.57045 2.31047 -0.001073 -0.001618 0.004379 12.40131 2.36231 2.32298 0.003472 0.010656 -0.000662 8.23684 4.76003 2.30443 0.000326 0.013291 -0.027423 6.84666 7.16458 2.30111 0.007270 0.007046 -0.008072 5.46358 4.75998 2.30401 -0.002445 0.010920 0.009816 15.16105 7.16187 2.30810 0.005909 0.000532 -0.000422 9.62219 2.35821 2.31627 0.003019 0.004943 -0.010292 13.77504 9.56296 2.32325 0.008181 0.002536 -0.007779 6.84860 2.36223 2.32226 -0.002520 0.001050 -0.010142 16.55023 9.56351 2.32440 0.004032 -0.000874 -0.007786 5.47088 3.16324 4.59077 -0.012526 0.003189 -0.048480 4.07245 5.55860 4.55214 0.021694 0.008112 -0.000567 2.69574 3.15888 4.58603 0.032062 0.015965 0.010968 12.38990 5.55447 4.57148 0.001654 0.010310 -0.021320 6.84638 0.75856 4.58734 0.006683 0.011751 -0.020401 11.00595 7.96130 4.58119 0.006906 0.015983 -0.027537 4.07888 0.76448 4.58575 0.003519 0.005604 -0.014331 13.77868 7.96733 4.57304 0.003326 -0.004697 -0.011976 9.63045 5.55889 4.55750 0.003579 0.008103 -0.046966 8.24599 3.15278 4.55974 -0.022970 0.029836 -0.007683 6.85553 5.56683 4.53847 0.008298 -0.016309 0.003602 11.01901 3.14520 4.56972 -0.005965 0.025929 -0.033274 8.23379 7.98464 4.55078 0.007477 -0.002209 -0.027147 1.30907 0.76462 4.58657 0.006611 0.000253 -0.026755 5.46349 7.97024 4.56635 0.000449 -0.001037 -0.030299 9.62377 0.75878 4.58599 -0.001046 0.008030 -0.030330 6.84495 3.95316 6.82264 0.037583 0.079509 0.099208 5.45631 1.54656 6.89234 0.018014 0.023518 0.000226 4.05089 3.96540 6.86868 0.066821 0.041386 0.050993 8.23635 1.55027 6.87697 0.012169 0.047870 0.020749 5.46494 6.38064 6.81067 0.034484 0.008638 -0.037907 15.16030 8.76305 6.88721 0.015056 0.003638 -0.014682 13.76371 6.37038 6.84533 0.013053 0.009400 0.018496 12.39095 8.76066 6.88807 0.003694 0.012949 -0.010906 2.68701 1.55536 6.89364 0.010224 0.007313 -0.012288 12.38871 3.95728 6.88222 0.008130 0.015555 -0.022957 11.00727 1.55391 6.89254 0.002111 0.014140 -0.026072 9.65222 3.95590 6.83340 -0.059046 0.008854 0.002340 9.62462 8.77006 6.88297 -0.001939 -0.001217 -0.027110 8.26372 6.39992 6.80088 -0.029279 -0.011351 -0.049047 6.85259 8.76983 6.88057 0.001836 -0.009798 -0.031292 11.01162 6.36375 6.88144 -0.000713 0.007706 -0.040944 8.26000 3.78267 9.29983 -1.678703 3.001408 -0.667055 8.06668 5.36586 8.82918 1.057541 1.082180 -0.701941 5.55444 4.79472 9.46671 0.904825 0.013520 0.060793 4.65814 6.06124 9.41862 0.104246 0.657122 0.053400 7.59359 4.63747 9.22786 0.052330 -3.928300 -0.029293 4.64708 5.10037 9.37352 -1.082862 -0.734561 -0.021459 8.73499 3.74927 11.10733 2.717557 0.184463 -0.774434 6.55944 4.99240 11.64214 -0.782215 2.284945 -0.469082 7.49283 3.94216 11.74010 -1.547649 -2.967787 3.215070 ----------------------------------------------------------------------------------- total drift: -0.000119 0.000311 -0.011754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0530663264 eV energy without entropy= -454.0523423458 energy(sigma->0) = -454.05282500 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.791 6 0.376 0.214 7.202 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.838 26 0.366 0.274 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.197 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.190 7.832 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.274 7.198 7.840 42 0.367 0.275 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.367 0.275 7.199 7.840 45 0.366 0.274 7.201 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.837 48 0.365 0.273 7.199 7.837 49 0.362 0.220 7.207 7.789 50 0.374 0.212 7.208 7.795 51 0.363 0.212 7.207 7.782 52 0.375 0.215 7.206 7.796 53 0.373 0.217 7.216 7.805 54 0.375 0.215 7.204 7.794 55 0.377 0.216 7.207 7.800 56 0.376 0.216 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.203 7.793 60 0.377 0.218 7.214 7.809 61 0.377 0.217 7.200 7.794 62 0.383 0.224 7.220 7.828 63 0.375 0.215 7.203 7.794 64 0.376 0.216 7.203 7.794 65 1.025 0.500 0.272 1.798 66 1.205 0.715 0.377 2.297 67 1.190 0.677 0.367 2.234 68 1.195 0.654 0.364 2.213 69 0.149 0.637 0.000 0.786 70 0.147 0.642 0.000 0.789 71 0.155 0.631 0.000 0.786 72 0.156 0.627 0.000 0.783 73 0.519 0.706 0.137 1.362 -------------------------------------------------- tot 29.43 21.42 462.38 513.24 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): 6281.486 User time (sec): 4952.483 System time (sec): 1329.004 Elapsed time (sec): 6293.946 Maximum memory used (kb): 203616. Average memory used (kb): N/A Minor page faults: 655276 Major page faults: 8 Voluntary context switches: 3670