./iterations/neb0_image04_iter47_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status: runningvasp.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 2024.09.21 15:19:33 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 5 2.77 2 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.410 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 32 2.80 26 2.80 5 0.910 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 10 2.77 16 2.77 20 2.79 18 2.80 24 2.80 6 0.911 0.162 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80 29 2.80 8 0.160 0.163 0.001- 6 2.77 2 2.77 4 2.77 16 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.81 9 0.911 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 20 2.79 17 2.80 28 2.80 11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.80 28 2.80 26 2.80 13 0.660 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 12 2.77 15 2.77 16 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.78 20 2.79 27 2.80 22 2.80 17 0.744 0.746 0.080- 38 2.77 36 2.77 40 2.77 21 2.77 19 2.77 30 2.77 20 2.77 18 2.78 28 2.78 10 2.80 1 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 17 2.78 24 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.81 20 0.994 0.496 0.080- 34 2.75 36 2.77 35 2.77 17 2.77 28 2.77 18 2.77 27 2.77 22 2.78 24 2.78 5 2.79 16 2.79 10 2.79 21 0.494 0.996 0.080- 39 2.76 19 2.77 23 2.77 17 2.77 38 2.77 22 2.77 37 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 33 2.76 23 2.77 21 2.77 24 2.77 27 2.77 31 2.77 39 2.77 20 2.78 15 2.79 8 2.80 16 2.80 23 0.244 0.996 0.080- 39 2.76 19 2.77 45 2.77 21 2.77 22 2.77 24 2.77 32 2.77 46 2.77 26 2.77 4 2.79 2 2.80 8 2.81 24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 32 2.78 46 2.78 44 2.78 18 2.78 20 2.78 6 2.79 8 2.80 5 2.80 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 29 2.78 14 2.80 7 2.80 3 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.77 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77 20 2.77 14 2.79 12 2.80 16 2.80 28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78 47 2.78 9 2.80 12 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 48 2.78 25 2.78 32 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 48 2.77 17 2.77 21 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.80 31 0.494 0.245 0.080- 33 2.75 30 2.77 37 2.77 42 2.77 29 2.77 21 2.77 27 2.77 25 2.77 22 2.77 13 2.80 14 2.80 15 2.80 32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.157- 31 2.75 51 2.76 37 2.76 22 2.76 39 2.77 43 2.77 27 2.77 34 2.78 42 2.78 35 2.79 49 2.79 50 2.82 34 0.077 0.578 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.327 0.157- 24 2.74 51 2.75 22 2.76 44 2.76 46 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.83 36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 20 2.77 35 2.77 44 2.77 38 2.77 34 2.77 40 2.79 64 2.81 58 2.82 37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 48 2.77 42 2.77 21 2.77 38 2.78 39 2.78 50 2.80 56 2.81 52 2.81 38 0.578 0.828 0.158- 19 2.76 17 2.77 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.76 45 2.77 33 2.77 35 2.77 38 2.77 22 2.77 46 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 48 2.76 37 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.79 56 2.81 54 2.81 41 0.578 0.578 0.158- 36 2.76 18 2.76 25 2.76 42 2.76 44 2.77 43 2.77 38 2.77 62 2.78 19 2.78 45 2.78 64 2.80 60 2.83 42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.76 48 2.77 37 2.77 31 2.77 25 2.77 43 2.78 49 2.78 33 2.78 52 2.82 60 2.82 43 0.328 0.578 0.158- 25 2.76 47 2.76 27 2.76 26 2.76 33 2.77 41 2.77 42 2.78 34 2.78 45 2.78 62 2.79 53 2.80 49 2.81 44 0.827 0.328 0.158- 42 2.75 35 2.76 48 2.76 29 2.77 41 2.77 36 2.77 46 2.77 24 2.78 18 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.829 0.158- 26 2.76 46 2.76 19 2.76 39 2.77 23 2.77 38 2.77 47 2.77 41 2.78 43 2.78 62 2.79 61 2.80 63 2.81 46 0.077 0.078 0.158- 32 2.75 45 2.76 48 2.76 35 2.77 44 2.77 23 2.77 39 2.78 24 2.78 47 2.78 57 2.79 59 2.81 63 2.81 47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 53 2.78 26 2.78 48 2.78 28 2.78 32 2.79 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78 47 2.78 59 2.80 52 2.81 54 2.81 49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.76 51 2.76 52 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.407 0.235- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81 49 2.81 52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81 42 2.82 53 0.162 0.658 0.237- 68 2.78 47 2.78 49 2.78 62 2.79 55 2.80 43 2.80 51 2.80 54 2.80 63 2.80 34 2.81 54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.79 47 2.80 53 2.80 48 2.81 40 2.81 55 0.908 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.80 34 2.80 51 2.81 56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.81 40 2.81 57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.83 58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.82 35 2.82 59 0.911 0.161 0.237- 52 2.76 58 2.77 57 2.77 60 2.77 54 2.77 63 2.77 48 2.80 44 2.81 46 2.81 60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82 41 2.83 61 0.411 0.911 0.237- 62 2.76 50 2.76 56 2.77 57 2.77 64 2.77 63 2.77 45 2.80 38 2.80 39 2.81 62 0.412 0.661 0.236- 66 2.31 64 2.75 61 2.76 63 2.78 41 2.78 60 2.78 53 2.79 45 2.79 43 2.79 49 2.80 63 0.161 0.911 0.237- 57 2.75 61 2.77 59 2.77 62 2.78 54 2.79 47 2.79 53 2.80 46 2.81 45 2.81 64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 38 2.81 36 2.81 65 0.591 0.348 0.328- 71 0.96 66 2.14 66 0.453 0.558 0.308- 69 1.00 65 2.14 62 2.31 67 0.242 0.506 0.330- 70 1.01 68 1.57 68 0.110 0.656 0.330- 70 0.99 67 1.57 53 2.78 69 0.429 0.588 0.341- 66 1.00 70 0.155 0.568 0.312- 68 0.99 67 1.01 71 0.600 0.343 0.361- 65 0.96 72 0.342 0.452 0.382- 73 0.462 0.478 0.381- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660301360 0.662722310 0.000982490 0.410452240 0.912878060 0.000783580 0.410511400 0.662886780 0.001176140 0.160414600 0.912751920 0.001323840 0.910232810 0.412668740 0.001033300 0.910692980 0.162497640 0.001211000 0.660488700 0.412808070 0.001121450 0.160464230 0.162628680 0.000745570 0.910519310 0.912799430 0.001484060 0.910146710 0.662960640 0.000963360 0.660257110 0.912820030 0.001040480 0.160541800 0.662806160 0.001133400 0.660488730 0.162663760 0.001120980 0.410721350 0.412658990 0.001232720 0.410548850 0.162543740 0.001047480 0.160520640 0.412613830 0.000928370 0.743777910 0.745711330 0.079956030 0.743685390 0.495455910 0.080183970 0.493777930 0.745963250 0.080032240 0.993741760 0.495663150 0.079617050 0.493967790 0.995513440 0.080116540 0.244105840 0.245341020 0.079787970 0.244294940 0.995508270 0.079967680 0.994176190 0.244913250 0.079980020 0.493972650 0.495736710 0.080239580 0.243913770 0.745411340 0.080386080 0.244097600 0.495500600 0.079906080 0.994278770 0.745411060 0.080257850 0.744406580 0.245160960 0.080143180 0.743893150 0.995564240 0.080243220 0.494250100 0.245433890 0.080144210 0.994723270 0.994338520 0.080742420 0.328374750 0.327514920 0.157385340 0.077288680 0.577603830 0.156968760 0.076531250 0.327448720 0.157057890 0.827053710 0.577712480 0.157389440 0.577871980 0.078531540 0.157914050 0.577611580 0.828179940 0.157779840 0.327397290 0.078355180 0.157732530 0.827154560 0.829000970 0.157716420 0.577953500 0.577738950 0.157883310 0.579027350 0.327833690 0.157887410 0.327808300 0.577541650 0.157645450 0.827294840 0.327682560 0.158063820 0.327309950 0.828872210 0.157684320 0.077476320 0.077590220 0.157919580 0.078538500 0.826436890 0.159004520 0.828023020 0.077928410 0.158117270 0.413839280 0.407768460 0.236399680 0.411758910 0.159559050 0.237059320 0.160511430 0.406786480 0.234609850 0.661752100 0.160299240 0.237580690 0.162175370 0.658268110 0.236869620 0.910151400 0.911253510 0.237513800 0.908403570 0.661343240 0.235462790 0.660463820 0.911248090 0.237096380 0.160964570 0.159391550 0.236937460 0.910017130 0.410459800 0.236988140 0.910931660 0.160598160 0.237368760 0.661567460 0.410237080 0.238179560 0.411288080 0.910664850 0.237049880 0.411926570 0.661350660 0.236078880 0.161322840 0.911310610 0.237448960 0.660619420 0.660782910 0.237143010 0.590562420 0.347783520 0.327907030 0.452555020 0.558420340 0.307921510 0.242055680 0.506059140 0.330278050 0.110041530 0.656159860 0.330304470 0.429117820 0.588457540 0.340555970 0.155039510 0.568301810 0.312404410 0.599596360 0.343239260 0.360844350 0.341972960 0.452104150 0.381789050 0.462447250 0.478164160 0.380807480 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66030136 0.66272231 0.00098249 0.41045224 0.91287806 0.00078358 0.41051140 0.66288678 0.00117614 0.16041460 0.91275192 0.00132384 0.91023281 0.41266874 0.00103330 0.91069298 0.16249764 0.00121100 0.66048870 0.41280807 0.00112145 0.16046423 0.16262868 0.00074557 0.91051931 0.91279943 0.00148406 0.91014671 0.66296064 0.00096336 0.66025711 0.91282003 0.00104048 0.16054180 0.66280616 0.00113340 0.66048873 0.16266376 0.00112098 0.41072135 0.41265899 0.00123272 0.41054885 0.16254374 0.00104748 0.16052064 0.41261383 0.00092837 0.74377791 0.74571133 0.07995603 0.74368539 0.49545591 0.08018397 0.49377793 0.74596325 0.08003224 0.99374176 0.49566315 0.07961705 0.49396779 0.99551344 0.08011654 0.24410584 0.24534102 0.07978797 0.24429494 0.99550827 0.07996768 0.99417619 0.24491325 0.07998002 0.49397265 0.49573671 0.08023958 0.24391377 0.74541134 0.08038608 0.24409760 0.49550060 0.07990608 0.99427877 0.74541106 0.08025785 0.74440658 0.24516096 0.08014318 0.74389315 0.99556424 0.08024322 0.49425010 0.24543389 0.08014421 0.99472327 0.99433852 0.08074242 0.32837475 0.32751492 0.15738534 0.07728868 0.57760383 0.15696876 0.07653125 0.32744872 0.15705789 0.82705371 0.57771248 0.15738944 0.57787198 0.07853154 0.15791405 0.57761158 0.82817994 0.15777984 0.32739729 0.07835518 0.15773253 0.82715456 0.82900097 0.15771642 0.57795350 0.57773895 0.15788331 0.57902735 0.32783369 0.15788741 0.32780830 0.57754165 0.15764545 0.82729484 0.32768256 0.15806382 0.32730995 0.82887221 0.15768432 0.07747632 0.07759022 0.15791958 0.07853850 0.82643689 0.15900452 0.82802302 0.07792841 0.15811727 0.41383928 0.40776846 0.23639968 0.41175891 0.15955905 0.23705932 0.16051143 0.40678648 0.23460985 0.66175210 0.16029924 0.23758069 0.16217537 0.65826811 0.23686962 0.91015140 0.91125351 0.23751380 0.90840357 0.66134324 0.23546279 0.66046382 0.91124809 0.23709638 0.16096457 0.15939155 0.23693746 0.91001713 0.41045980 0.23698814 0.91093166 0.16059816 0.23736876 0.66156746 0.41023708 0.23817956 0.41128808 0.91066485 0.23704988 0.41192657 0.66135066 0.23607888 0.16132284 0.91131061 0.23744896 0.66061942 0.66078291 0.23714301 0.59056242 0.34778352 0.32790703 0.45255502 0.55842034 0.30792151 0.24205568 0.50605914 0.33027805 0.11004153 0.65615986 0.33030447 0.42911782 0.58845754 0.34055597 0.15503951 0.56830181 0.31240441 0.59959636 0.34323926 0.36084435 0.34197296 0.45210415 0.38178905 0.46244725 0.47816416 0.38080748 position of ions in cartesian coordinates (Angst): 10.99446160 6.36315224 0.02854370 9.61113533 8.76503173 0.02276489 8.22597734 6.36473141 0.03416970 6.83829409 8.76382059 0.03846075 12.37926707 3.96225384 0.03001986 10.99755821 1.56022697 0.03518247 9.61115179 3.96359162 0.03258083 2.68057445 1.56148516 0.02166061 15.15489241 8.76427676 0.04311552 13.76579286 6.36544058 0.02798793 12.38037494 8.76447455 0.03022845 5.45414278 6.36395733 0.03292800 8.22448991 1.56182198 0.03256717 6.84118005 3.96216023 0.03581349 5.45276645 1.56066960 0.03043182 4.06697978 3.96172662 0.02697139 12.38000305 7.15997432 2.32291557 10.99169915 4.75713785 2.32953778 9.60967509 7.16239314 2.32512965 13.76519762 4.75912767 2.31306738 10.99514879 9.55845832 2.32757877 4.06641214 2.35565068 2.31803302 8.22702252 9.55840868 2.32325403 12.37999483 2.35154343 2.32361254 8.22471589 4.75983396 2.33115338 6.83639697 7.15709396 2.33540956 5.45306765 4.75756694 2.32146440 15.15561618 7.15709127 2.33168417 9.61219763 2.35392183 2.32835273 13.76632755 9.55894608 2.33125913 6.84025104 2.35654238 2.32838265 16.54046097 9.54717728 2.34576210 5.45621983 3.14464636 4.57242383 4.05880911 5.54588408 4.56032117 2.66368948 3.14401074 4.56291061 12.37198036 5.54692728 4.57254294 6.84214370 0.75402342 4.58778413 10.99489430 7.95179967 4.58388500 4.06417854 0.75233010 4.58251053 13.76610339 7.95968282 4.58204250 9.61037830 5.54718144 4.58689106 8.23694691 3.14770704 4.58701017 6.83595007 5.54528705 4.57998065 10.98862565 3.14625596 4.59213531 8.22366304 7.95844652 4.58110992 1.28908954 0.74498531 4.58794479 5.45205910 7.93506371 4.61946491 9.61219953 0.74823245 4.59368816 6.84863783 3.91520363 6.86798103 5.44963678 1.53201199 6.88714516 4.03457405 3.90577511 6.81598215 8.22538917 1.53911895 6.90229222 5.44709756 6.32038508 6.88163392 15.14224370 8.74943355 6.90034890 13.73750087 6.34991105 6.84076212 12.37395275 8.74938151 6.88822185 2.66817681 1.53040374 6.88360484 12.36463071 3.94104462 6.88507721 10.98967476 1.54198905 6.89613514 9.60885974 3.93890617 6.91969084 9.60813339 8.74378151 6.88687091 8.23315178 6.34998230 6.85866102 6.84037382 8.74998180 6.89846515 10.98723693 6.34453102 6.88957656 8.47542593 3.33925605 9.52649031 8.11300632 5.36169310 8.94586274 5.48895981 4.85894515 9.59537416 4.85740798 6.30014264 9.59614173 8.01967014 5.65009637 9.89397254 4.86925941 5.45657040 9.07610180 8.55039343 3.29562418 10.48339892 6.29763585 4.34089436 11.09189299 7.77778443 4.59111049 11.06337601 -------------------------------------------------------------------------------------------------------- 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 4604 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4228262E+04 (-0.2539350E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14316.980912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009600 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66193776 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -405287.67827185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22187564 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00377134 eigenvalues EBANDS = 2471.52403548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.26219282 eV energy without entropy = 4228.25842148 energy(sigma->0) = 4228.26093570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4333334E+04 (-0.3930582E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14316.980912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009600 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66193776 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -405287.67827185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22187564 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00302465 eigenvalues EBANDS = -1861.80306329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.07170194 eV energy without entropy = -105.06867729 energy(sigma->0) = -105.07069373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3213983E+03 (-0.3009574E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14316.980912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009600 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66193776 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -405287.67827185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22187564 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00549837 eigenvalues EBANDS = -2183.20987178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.46998741 eV energy without entropy = -426.47548579 energy(sigma->0) = -426.47182020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8467081E+01 (-0.8362320E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14316.980912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009600 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66193776 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -405287.67827185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22187564 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00965795 eigenvalues EBANDS = -2191.68111225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93706830 eV energy without entropy = -434.94672626 energy(sigma->0) = -434.94028762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2888981E+00 (-0.2879152E+00) number of electron 674.0000011 magnetization 69.7842140 augmentation part 188.7258117 magnetization 54.6514021 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14316.980912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99494E+01 rms(broyden)= 0.99490E+01 rms(prec ) = 0.10017E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66193776 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -405287.67827185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22187564 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00973461 eigenvalues EBANDS = -2191.97008700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22596639 eV energy without entropy = -435.23570100 energy(sigma->0) = -435.22921126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.5729678E+02 (-0.1142929E+02) number of electron 674.0000011 magnetization 66.4852243 augmentation part 198.5298416 magnetization 48.0560016 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.130055 electrons x Angstroem Tr[quadrupol] -14307.684897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000495 eV added-field ion interaction 0.316387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67882E+01 rms(broyden)= 0.67880E+01 rms(prec ) = 0.69907E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 1.0577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96823034 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404555.59464767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.68343771 PAW double counting = 52085.70850810 -50376.84860893 entropy T*S EENTRO = 0.00066732 eigenvalues EBANDS = -2785.52368923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.92918162 eV energy without entropy = -377.92984894 energy(sigma->0) = -377.92940406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10043 total energy-change (2. order) :-0.1355986E+03 (-0.1738218E+02) number of electron 674.0000011 magnetization 63.5349190 augmentation part 194.2312726 magnetization 52.7585138 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.799884 electrons x Angstroem Tr[quadrupol] -14329.096722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.094776 eV added-field ion interaction -36.599809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92558E+01 rms(broyden)= 0.92556E+01 rms(prec ) = 0.10555E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 1.3818 0.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.95775276 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -405348.54360737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.52299609 PAW double counting = 57201.46039316 -55538.32565748 entropy T*S EENTRO = 0.01766141 eigenvalues EBANDS = -2031.29426409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -513.52780478 eV energy without entropy = -513.54546618 energy(sigma->0) = -513.53369191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10078 total energy-change (2. order) : 0.8601247E+02 (-0.7246952E+01) number of electron 674.0000012 magnetization 62.0591794 augmentation part 199.8726036 magnetization 49.3984579 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.575846 electrons x Angstroem Tr[quadrupol] -14320.439154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.072650 eV added-field ion interaction 13.237096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58057E+01 rms(broyden)= 0.58055E+01 rms(prec ) = 0.73108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 1.6955 0.5240 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.81678351 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404837.69716255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.76727205 PAW double counting = 60264.57391832 -58634.89277681 entropy T*S EENTRO = -0.00380574 eigenvalues EBANDS = -2476.75648777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.51533826 eV energy without entropy = -427.51153252 energy(sigma->0) = -427.51406968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.4351723E+02 (-0.4508918E+01) number of electron 674.0000011 magnetization 59.6995645 augmentation part 199.2947360 magnetization 47.0049062 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.480926 electrons x Angstroem Tr[quadrupol] -14312.272681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.180068 eV added-field ion interaction -20.839761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75757E+01 rms(broyden)= 0.75754E+01 rms(prec ) = 0.10570E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8289 2.1558 0.7304 0.3051 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.63250833 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404629.29448667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.52414691 PAW double counting = 61123.04700140 -59501.18397376 entropy T*S EENTRO = 0.00798398 eigenvalues EBANDS = -2686.44266557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -471.03256463 eV energy without entropy = -471.04054861 energy(sigma->0) = -471.03522596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) : 0.7372898E+02 (-0.4700994E+01) number of electron 674.0000012 magnetization 57.8611945 augmentation part 201.5521341 magnetization 38.9548115 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.238766 electrons x Angstroem Tr[quadrupol] -14320.111195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044894 eV added-field ion interaction 10.405624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45675E+01 rms(broyden)= 0.45672E+01 rms(prec ) = 0.52975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.3109 0.7454 0.3246 0.2676 0.1054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.01306799 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404793.46767165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.45580677 PAW double counting = 62223.56083066 -60611.58887031 entropy T*S EENTRO = 0.00236306 eigenvalues EBANDS = -2472.95603374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.30358648 eV energy without entropy = -397.30594955 energy(sigma->0) = -397.30437417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9610 total energy-change (2. order) : 0.2177837E+02 (-0.8088945E+00) number of electron 674.0000011 magnetization 56.9263684 augmentation part 201.5090534 magnetization 41.2021026 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.293097 electrons x Angstroem Tr[quadrupol] -14320.328512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002513 eV added-field ion interaction 2.462013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23659E+01 rms(broyden)= 0.23658E+01 rms(prec ) = 0.25704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.9972 0.7802 0.7802 0.2995 0.2995 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11183774 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404836.83714450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.11489784 PAW double counting = 62779.11277135 -61170.69234892 entropy T*S EENTRO = 0.01074297 eigenvalues EBANDS = -2396.02289868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.52522144 eV energy without entropy = -375.53596442 energy(sigma->0) = -375.52880244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) : 0.8158469E-01 (-0.6678571E+00) number of electron 674.0000011 magnetization 55.8813601 augmentation part 201.1833155 magnetization 39.7987516 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.193707 electrons x Angstroem Tr[quadrupol] -14318.367817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001098 eV added-field ion interaction 2.205089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17243E+01 rms(broyden)= 0.17242E+01 rms(prec ) = 0.19688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6849 1.9585 0.8098 0.8098 0.5491 0.2801 0.2801 0.1069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85632929 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404806.12095994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.85377112 PAW double counting = 61968.57915663 -60349.35725438 entropy T*S EENTRO = -0.00030651 eigenvalues EBANDS = -2436.93129371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.44363676 eV energy without entropy = -375.44333025 energy(sigma->0) = -375.44353459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10051 total energy-change (2. order) :-0.1780078E+01 (-0.2171564E+00) number of electron 674.0000011 magnetization 54.1773611 augmentation part 200.9683657 magnetization 38.2804689 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.036915 electrons x Angstroem Tr[quadrupol] -14318.829984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 0.420224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12957E+01 rms(broyden)= 0.12957E+01 rms(prec ) = 0.13655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6806 2.0053 0.9070 0.9070 0.7085 0.2931 0.2931 0.1069 0.2237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07252215 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404828.34058694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.36725317 PAW double counting = 61981.74507123 -60361.84478888 entropy T*S EENTRO = -0.00715594 eigenvalues EBANDS = -2412.89295037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.22371484 eV energy without entropy = -377.21655889 energy(sigma->0) = -377.22132952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10218 total energy-change (2. order) :-0.3535522E+01 (-0.1153778E+00) number of electron 674.0000011 magnetization 51.8968987 augmentation part 200.7769152 magnetization 35.3137909 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.149763 electrons x Angstroem Tr[quadrupol] -14319.791178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000656 eV added-field ion interaction -1.704846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11927E+01 rms(broyden)= 0.11926E+01 rms(prec ) = 0.13595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6632 2.0042 1.0207 1.0207 0.6538 0.1070 0.3631 0.2854 0.2854 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.94683521 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404871.66922624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.68171131 PAW double counting = 62128.58766706 -60509.36613459 entropy T*S EENTRO = -0.00563327 eigenvalues EBANDS = -2367.61137696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75923672 eV energy without entropy = -380.75360345 energy(sigma->0) = -380.75735897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10855 total energy-change (2. order) :-0.5345516E+01 (-0.1693552E+00) number of electron 674.0000011 magnetization 49.3202259 augmentation part 200.5080973 magnetization 33.1139958 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.180991 electrons x Angstroem Tr[quadrupol] -14320.693877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000958 eV added-field ion interaction -3.140360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11238E+01 rms(broyden)= 0.11238E+01 rms(prec ) = 0.13552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7126 1.9494 1.2550 1.2550 0.6434 0.5667 0.5667 0.2858 0.2858 0.1069 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51101965 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404914.77823901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13554130 PAW double counting = 62081.52178382 -60460.54550976 entropy T*S EENTRO = 0.00207541 eigenvalues EBANDS = -2327.62834474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.10475259 eV energy without entropy = -386.10682800 energy(sigma->0) = -386.10544439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11328 total energy-change (2. order) :-0.5021260E+01 (-0.2172518E+00) number of electron 674.0000011 magnetization 46.6441177 augmentation part 200.1888167 magnetization 31.5126795 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.071119 electrons x Angstroem Tr[quadrupol] -14321.496364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -1.021792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83705E+00 rms(broyden)= 0.83702E+00 rms(prec ) = 0.89420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 1.8126 1.5067 1.5067 0.9350 0.5749 0.5749 0.1069 0.2876 0.2876 0.2636 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63039819 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404944.56392266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.00889718 PAW double counting = 61942.02462960 -60318.66959067 entropy T*S EENTRO = 0.00476698 eigenvalues EBANDS = -2304.23811220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.12601283 eV energy without entropy = -391.13077981 energy(sigma->0) = -391.12760182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10675 total energy-change (2. order) :-0.4186799E+01 (-0.8789785E-01) number of electron 674.0000011 magnetization 45.4132357 augmentation part 200.0883082 magnetization 30.8377971 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.011078 electrons x Angstroem Tr[quadrupol] -14322.207403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.093057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67594E+00 rms(broyden)= 0.67591E+00 rms(prec ) = 0.69563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7098 1.7270 1.5482 1.5482 0.9754 0.5357 0.5357 0.5074 0.1069 0.2861 0.2861 0.2557 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74539144 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404965.16942798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.00701634 PAW double counting = 61884.60873461 -60260.36485444 entropy T*S EENTRO = -0.00108609 eigenvalues EBANDS = -2286.81550615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.31281152 eV energy without entropy = -395.31172543 energy(sigma->0) = -395.31244949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) :-0.1165969E+01 (-0.2254993E-01) number of electron 674.0000011 magnetization 41.9128976 augmentation part 200.0717531 magnetization 27.6544440 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.009382 electrons x Angstroem Tr[quadrupol] -14322.415417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.005169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62057E+00 rms(broyden)= 0.62056E+00 rms(prec ) = 0.63774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 2.1041 2.1041 0.8960 0.8960 0.7756 0.7756 0.7614 0.1069 0.2867 0.2867 0.3151 0.2473 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64716652 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404968.65557366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.21585958 PAW double counting = 61882.85889531 -60258.71149725 entropy T*S EENTRO = -0.00439476 eigenvalues EBANDS = -2283.50615665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.47878017 eV energy without entropy = -396.47438541 energy(sigma->0) = -396.47731525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11769 total energy-change (2. order) :-0.3261016E+01 (-0.9096623E-01) number of electron 674.0000011 magnetization 39.0946714 augmentation part 200.1147021 magnetization 26.0868319 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.020483 electrons x Angstroem Tr[quadrupol] -14322.643597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.133515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61349E+00 rms(broyden)= 0.61349E+00 rms(prec ) = 0.63482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7585 2.4146 2.1864 0.9985 0.9985 0.7725 0.7725 0.7163 0.1069 0.3765 0.2868 0.2868 0.2715 0.2045 0.2265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78584057 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404968.40288826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.04960310 PAW double counting = 61851.97371615 -60227.94992290 entropy T*S EENTRO = -0.01435293 eigenvalues EBANDS = -2284.85871265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.73979618 eV energy without entropy = -399.72544326 energy(sigma->0) = -399.73501187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11596 total energy-change (2. order) :-0.2056563E+01 (-0.6279123E-01) number of electron 674.0000011 magnetization 36.5035497 augmentation part 200.1532071 magnetization 24.6099224 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.068170 electrons x Angstroem Tr[quadrupol] -14322.606899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -1.792996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54001E+00 rms(broyden)= 0.54001E+00 rms(prec ) = 0.56273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7430 2.4995 2.2236 1.0476 1.0476 0.8241 0.8241 0.5583 0.1069 0.4211 0.2867 0.2867 0.3398 0.2574 0.2065 0.2158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.85920622 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404964.91897133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.70405789 PAW double counting = 61817.13776945 -60193.04454242 entropy T*S EENTRO = -0.02075415 eigenvalues EBANDS = -2287.19004522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.79635882 eV energy without entropy = -401.77560467 energy(sigma->0) = -401.78944077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11633 total energy-change (2. order) :-0.2340803E+01 (-0.5058140E-01) number of electron 674.0000011 magnetization 31.6061182 augmentation part 200.1468184 magnetization 20.8620449 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.076049 electrons x Angstroem Tr[quadrupol] -14322.627854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction -2.907838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49904E+00 rms(broyden)= 0.49904E+00 rms(prec ) = 0.51117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8055 2.8867 2.0767 1.3047 1.3047 0.9410 0.9410 0.6172 0.5755 0.5755 0.1069 0.2866 0.2866 0.3247 0.2510 0.2068 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74433090 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404959.55482697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.90701380 PAW double counting = 61785.99589344 -60161.76136431 entropy T*S EENTRO = -0.01933203 eigenvalues EBANDS = -2292.12579742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.13716184 eV energy without entropy = -404.11782982 energy(sigma->0) = -404.13071783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12951 total energy-change (2. order) :-0.3612476E+01 (-0.1327165E+00) number of electron 674.0000011 magnetization 23.2529442 augmentation part 200.0810507 magnetization 14.1963965 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.046651 electrons x Angstroem Tr[quadrupol] -14322.803029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -2.062154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44285E+00 rms(broyden)= 0.44284E+00 rms(prec ) = 0.45568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 5.5050 2.0330 1.6083 1.6083 0.9471 0.9471 0.7004 0.5905 0.5905 0.1069 0.4039 0.2866 0.2866 0.3167 0.2501 0.2060 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59011983 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404951.38055363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.95873756 PAW double counting = 61768.23914047 -60144.32160368 entropy T*S EENTRO = -0.00918097 eigenvalues EBANDS = -2301.50321804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.74963770 eV energy without entropy = -407.74045674 energy(sigma->0) = -407.74657738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14140 total energy-change (2. order) :-0.3594403E+01 (-0.2516922E+00) number of electron 674.0000011 magnetization 22.3082016 augmentation part 200.0365193 magnetization 17.2296745 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.003188 electrons x Angstroem Tr[quadrupol] -14322.985468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.121895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61132E+00 rms(broyden)= 0.61130E+00 rms(prec ) = 0.65866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 5.7078 2.0671 1.6367 1.6367 0.9499 0.9499 0.6954 0.5947 0.5947 0.4203 0.1069 0.2865 0.2865 0.3195 0.2500 0.2060 0.2031 0.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77423260 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404929.07116841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98391497 PAW double counting = 61715.21032005 -60091.96719984 entropy T*S EENTRO = -0.02441073 eigenvalues EBANDS = -2325.92665017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34404078 eV energy without entropy = -411.31963006 energy(sigma->0) = -411.33590388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.1281985E+01 (-0.6262292E-02) number of electron 674.0000011 magnetization 22.3696692 augmentation part 200.0132684 magnetization 17.7683945 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.006175 electrons x Angstroem Tr[quadrupol] -14322.861571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.236124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55718E+00 rms(broyden)= 0.55717E+00 rms(prec ) = 0.58380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9024 5.6699 2.0531 1.6261 1.6261 0.9482 0.9482 0.7008 0.5937 0.5937 0.4259 0.2865 0.2865 0.3204 0.1069 0.2500 0.2061 0.2031 0.1518 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41621255 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404923.72517976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.67468486 PAW double counting = 61699.73126584 -60076.56356383 entropy T*S EENTRO = -0.02322191 eigenvalues EBANDS = -2330.81314409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.62602559 eV energy without entropy = -412.60280368 energy(sigma->0) = -412.61828495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.2459261E+00 (-0.1188941E-02) number of electron 674.0000011 magnetization 22.4027362 augmentation part 200.0154614 magnetization 17.7686381 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.005959 electrons x Angstroem Tr[quadrupol] -14322.859328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.227868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55718E+00 rms(broyden)= 0.55718E+00 rms(prec ) = 0.58447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8656 5.6866 2.0440 1.6298 1.6298 0.9495 0.9495 0.6982 0.5941 0.5941 0.4236 0.2866 0.2866 0.3199 0.1069 0.2500 0.2061 0.2031 0.1585 0.1480 0.1480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42446840 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404924.16474451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42779237 PAW double counting = 61700.83420680 -60077.66544780 entropy T*S EENTRO = -0.02342937 eigenvalues EBANDS = -2330.38171831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.87195166 eV energy without entropy = -412.84852230 energy(sigma->0) = -412.86414188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) : 0.3947438E-02 (-0.2158287E-03) number of electron 674.0000011 magnetization 22.0537232 augmentation part 200.0152583 magnetization 17.4023812 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.005844 electrons x Angstroem Tr[quadrupol] -14322.861557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.223470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55689E+00 rms(broyden)= 0.55689E+00 rms(prec ) = 0.58422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8424 5.6908 2.0334 1.6318 1.6318 0.9501 0.9501 0.6977 0.5942 0.5942 0.2778 0.2778 0.4262 0.2866 0.2866 0.3202 0.1069 0.2500 0.2062 0.2032 0.1376 0.1376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42886682 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404924.35429336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43131071 PAW double counting = 61700.63815990 -60077.46267266 entropy T*S EENTRO = -0.02356628 eigenvalues EBANDS = -2330.20273010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86800423 eV energy without entropy = -412.84443795 energy(sigma->0) = -412.86014880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10361 total energy-change (2. order) :-0.1980576E-01 (-0.2517661E-03) number of electron 674.0000011 magnetization 20.7927412 augmentation part 200.0142458 magnetization 16.3018334 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.011305 electrons x Angstroem Tr[quadrupol] -14322.852821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.432272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55916E+00 rms(broyden)= 0.55916E+00 rms(prec ) = 0.58353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8787 5.8552 2.0045 1.6371 1.6371 0.8029 0.8029 0.9517 0.9517 0.7048 0.5944 0.5944 0.4240 0.1069 0.2865 0.2865 0.3196 0.2642 0.2642 0.2499 0.2059 0.2029 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22006232 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404924.15133914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.40781769 PAW double counting = 61716.24506589 -60093.18083719 entropy T*S EENTRO = -0.02199265 eigenvalues EBANDS = -2330.08350765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88780999 eV energy without entropy = -412.86581734 energy(sigma->0) = -412.88047911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12873 total energy-change (2. order) :-0.1225790E+00 (-0.1419010E-02) number of electron 674.0000011 magnetization 19.3368143 augmentation part 200.0209293 magnetization 15.4098984 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.015907 electrons x Angstroem Tr[quadrupol] -14322.782702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.608217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56761E+00 rms(broyden)= 0.56761E+00 rms(prec ) = 0.59231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8805 5.9810 2.0073 1.6378 1.6378 1.0496 1.0496 0.9525 0.9525 0.7080 0.5937 0.5937 0.4233 0.1069 0.3105 0.3105 0.2866 0.2866 0.3199 0.2501 0.2068 0.2036 0.1918 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04411364 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404920.61063883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29370668 PAW double counting = 61730.01701225 -60107.05117193 entropy T*S EENTRO = -0.01545201 eigenvalues EBANDS = -2333.36487950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.01038895 eV energy without entropy = -412.99493694 energy(sigma->0) = -413.00523828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12743 total energy-change (2. order) :-0.1266513E+00 (-0.1665186E-02) number of electron 674.0000011 magnetization 17.5864949 augmentation part 200.0268318 magnetization 14.2717874 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.013359 electrons x Angstroem Tr[quadrupol] -14322.707323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.510800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56765E+00 rms(broyden)= 0.56765E+00 rms(prec ) = 0.59742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 6.1683 2.0761 1.6387 1.6387 1.4039 1.4039 0.9513 0.9513 0.7049 0.5907 0.5907 0.4660 0.4660 0.4390 0.1069 0.2865 0.2865 0.3215 0.2496 0.2552 0.2552 0.2056 0.2024 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14153227 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404915.99036744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17382061 PAW double counting = 61732.16999472 -60109.24354535 entropy T*S EENTRO = -0.00618707 eigenvalues EBANDS = -2338.05920873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13704023 eV energy without entropy = -413.13085316 energy(sigma->0) = -413.13497787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13497 total energy-change (2. order) :-0.1689369E+00 (-0.2549350E-02) number of electron 674.0000011 magnetization 12.3715130 augmentation part 200.0264484 magnetization 9.7062741 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.004673 electrons x Angstroem Tr[quadrupol] -14322.510525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.136855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54660E+00 rms(broyden)= 0.54660E+00 rms(prec ) = 0.57860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0081 7.5017 2.2305 1.9727 1.9727 1.6130 1.6130 0.9420 0.9420 0.6578 0.6578 0.7077 0.5782 0.5782 0.1069 0.3958 0.3958 0.2867 0.2867 0.3632 0.3120 0.2516 0.2393 0.2054 0.2019 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51548209 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404909.06954136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00020609 PAW double counting = 61714.31565148 -60091.36193037 entropy T*S EENTRO = 0.00527511 eigenvalues EBANDS = -2345.38804090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30597712 eV energy without entropy = -413.31125223 energy(sigma->0) = -413.30773549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16976 total energy-change (2. order) :-0.4501764E+00 (-0.1988668E-01) number of electron 674.0000011 magnetization 4.6642239 augmentation part 200.0435160 magnetization 3.0311981 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.002227 electrons x Angstroem Tr[quadrupol] -14321.967621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.058565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45054E+00 rms(broyden)= 0.45054E+00 rms(prec ) = 0.48424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 11.9467 2.1950 2.1950 2.1879 1.5190 1.5190 0.9671 0.9671 0.8107 0.7196 0.7196 0.5541 0.5541 0.5220 0.5220 0.1069 0.2866 0.2866 0.3354 0.3067 0.2544 0.2457 0.2054 0.2021 0.1895 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59377297 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404885.40279365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54214483 PAW double counting = 61648.08671421 -60025.05403714 entropy T*S EENTRO = 0.01681078 eigenvalues EBANDS = -2369.21568628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75615355 eV energy without entropy = -413.77296434 energy(sigma->0) = -413.76175715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17609 total energy-change (2. order) :-0.5009024E+00 (-0.3796328E-01) number of electron 674.0000011 magnetization 4.0466096 augmentation part 200.1377977 magnetization 3.6995186 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.007179 electrons x Angstroem Tr[quadrupol] -14320.918977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.124560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36231E+00 rms(broyden)= 0.36230E+00 rms(prec ) = 0.38477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 14.3383 2.1675 2.1675 2.1114 1.5365 1.5365 1.0268 1.0268 0.8384 0.7178 0.7178 0.5610 0.5610 0.5391 0.5391 0.4120 0.1069 0.2866 0.2866 0.3349 0.2985 0.2552 0.2449 0.2054 0.2020 0.1896 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52777615 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404839.91921767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99939125 PAW double counting = 61568.23126542 -59945.35316825 entropy T*S EENTRO = 0.00400759 eigenvalues EBANDS = -2414.42403122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25705599 eV energy without entropy = -414.26106358 energy(sigma->0) = -414.25839185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16254 total energy-change (2. order) :-0.9151040E-01 (-0.1144102E-01) number of electron 674.0000011 magnetization 3.2173525 augmentation part 200.1570089 magnetization 2.8808110 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.003664 electrons x Angstroem Tr[quadrupol] -14320.510384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.074513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28923E+00 rms(broyden)= 0.28922E+00 rms(prec ) = 0.31275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 17.7051 2.0497 1.9800 1.9800 1.8826 1.8826 1.0737 1.0737 0.7830 0.7830 0.6655 0.6655 0.5726 0.5726 0.5736 0.5736 0.1069 0.2866 0.2866 0.3520 0.3103 0.2834 0.2541 0.2441 0.2054 0.2020 0.1898 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72685000 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404826.51946668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89172074 PAW double counting = 61591.86692497 -59969.26525639 entropy T*S EENTRO = 0.00292223 eigenvalues EBANDS = -2427.72918200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34856639 eV energy without entropy = -414.35148862 energy(sigma->0) = -414.34954046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15503 total energy-change (2. order) :-0.4427565E+00 (-0.4987034E-02) number of electron 674.0000011 magnetization 2.5270202 augmentation part 200.1641304 magnetization 2.2570129 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.037851 electrons x Angstroem Tr[quadrupol] -14319.839932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 0.882615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26236E+00 rms(broyden)= 0.26236E+00 rms(prec ) = 0.29205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 20.1414 1.9655 1.9655 2.0514 2.0514 1.9764 1.2162 1.2162 0.8345 0.8345 0.6939 0.6939 0.5367 0.5367 0.5552 0.5552 0.4913 0.1069 0.2866 0.2866 0.3311 0.3037 0.2557 0.2557 0.2442 0.2054 0.2020 0.1897 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53491032 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404802.03399633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26299396 PAW double counting = 61612.80127856 -59990.70206233 entropy T*S EENTRO = 0.00357512 eigenvalues EBANDS = -2452.33494294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79132288 eV energy without entropy = -414.79489801 energy(sigma->0) = -414.79251459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15164 total energy-change (2. order) :-0.6187773E+00 (-0.3750665E-02) number of electron 674.0000011 magnetization 2.9096939 augmentation part 200.1990353 magnetization 2.7231025 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.066511 electrons x Angstroem Tr[quadrupol] -14319.208728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 1.154032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19299E+00 rms(broyden)= 0.19299E+00 rms(prec ) = 0.21335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 21.1882 2.1272 2.1272 1.9911 1.9911 1.8241 1.3914 1.3914 0.8953 0.8953 0.6850 0.6850 0.5391 0.5391 0.6035 0.5435 0.5435 0.1069 0.2866 0.2866 0.3397 0.3129 0.2900 0.2541 0.2402 0.2362 0.2054 0.2020 0.1897 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80624063 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404776.29808223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37820992 PAW double counting = 61617.60241546 -59996.00467410 entropy T*S EENTRO = 0.00333997 eigenvalues EBANDS = -2477.57447053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41010013 eV energy without entropy = -415.41344011 energy(sigma->0) = -415.41121346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13866 total energy-change (2. order) :-0.7244344E+00 (-0.2169596E-02) number of electron 674.0000011 magnetization 3.0928676 augmentation part 200.2225582 magnetization 2.8011819 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.081741 electrons x Angstroem Tr[quadrupol] -14318.696415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction 0.686625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14551E+00 rms(broyden)= 0.14551E+00 rms(prec ) = 0.15928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 21.5877 2.1677 2.1677 2.0751 2.0751 1.7205 1.4154 1.4154 0.9198 0.9198 0.6873 0.6873 0.5482 0.5482 0.5773 0.5497 0.5497 0.1069 0.3837 0.2866 0.2866 0.3365 0.3021 0.2552 0.2552 0.2472 0.2054 0.2021 0.1897 0.1956 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33876747 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404759.40121249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48177567 PAW double counting = 61617.31459460 -59995.99470932 entropy T*S EENTRO = 0.00164432 eigenvalues EBANDS = -2493.55231553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13453455 eV energy without entropy = -416.13617887 energy(sigma->0) = -416.13508265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12439 total energy-change (2. order) :-0.1896588E+00 (-0.8538470E-03) number of electron 674.0000011 magnetization 3.0460522 augmentation part 200.2265809 magnetization 2.7121477 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.086164 electrons x Angstroem Tr[quadrupol] -14318.370141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction -0.047469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10890E+00 rms(broyden)= 0.10890E+00 rms(prec ) = 0.11490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 22.0113 2.1465 2.1465 2.1405 2.1405 1.6470 1.4420 1.4420 0.9419 0.9419 0.7082 0.7082 0.5952 0.5952 0.5622 0.5622 0.5390 0.5390 0.1069 0.2866 0.2866 0.3462 0.3102 0.2994 0.2539 0.2481 0.2411 0.2054 0.2020 0.1897 0.1709 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60465122 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404750.01871739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21591491 PAW double counting = 61614.95982214 -59993.69685540 entropy T*S EENTRO = 0.00243431 eigenvalues EBANDS = -2502.06836392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32419339 eV energy without entropy = -416.32662770 energy(sigma->0) = -416.32500483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11039 total energy-change (2. order) :-0.7711305E-01 (-0.3705952E-03) number of electron 674.0000011 magnetization 2.4397001 augmentation part 200.2211392 magnetization 2.1012603 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.108143 electrons x Angstroem Tr[quadrupol] -14318.374985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction 4.134991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10135E+00 rms(broyden)= 0.10135E+00 rms(prec ) = 0.10791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 22.3923 2.0926 2.0926 2.1967 2.1967 1.6062 1.4947 1.4947 0.9601 0.9601 0.7792 0.7792 0.6481 0.6481 0.5336 0.5336 0.5454 0.5454 0.4274 0.1069 0.2866 0.2866 0.3371 0.3098 0.2878 0.2546 0.2419 0.2419 0.2054 0.2020 0.1897 0.1703 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.78698624 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404743.42613479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11696591 PAW double counting = 61614.87918787 -59993.55409221 entropy T*S EENTRO = 0.00188071 eigenvalues EBANDS = -2512.88302093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40130644 eV energy without entropy = -416.40318715 energy(sigma->0) = -416.40193335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11423 total energy-change (2. order) :-0.1102610E+00 (-0.5014937E-03) number of electron 674.0000011 magnetization 0.8755683 augmentation part 200.2132379 magnetization 0.6486967 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.125285 electrons x Angstroem Tr[quadrupol] -14318.167124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction 7.033281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84206E-01 rms(broyden)= 0.84206E-01 rms(prec ) = 0.88386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 23.1144 2.3646 2.3646 2.0446 2.0446 1.6047 1.6047 1.5161 1.0303 1.0303 0.8757 0.8757 0.6693 0.6693 0.6304 0.5427 0.5427 0.5291 0.5291 0.1069 0.2866 0.2866 0.3350 0.3350 0.3071 0.2746 0.2556 0.2454 0.2357 0.2054 0.2020 0.1897 0.1702 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.68515962 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404733.93858597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98167607 PAW double counting = 61619.10804594 -59997.69939881 entropy T*S EENTRO = 0.00062090 eigenvalues EBANDS = -2525.32600595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51156746 eV energy without entropy = -416.51218836 energy(sigma->0) = -416.51177443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13326 total energy-change (2. order) :-0.2031909E+00 (-0.1510601E-02) number of electron 674.0000011 magnetization -0.0195846 augmentation part 200.2213481 magnetization 0.0445097 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.132670 electrons x Angstroem Tr[quadrupol] -14317.515948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000515 eV added-field ion interaction 7.843711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71552E-01 rms(broyden)= 0.71550E-01 rms(prec ) = 0.75212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 23.5832 2.3691 2.3691 2.0524 2.0524 1.8054 1.5386 1.5386 1.0767 1.0767 0.9077 0.9077 0.7295 0.6771 0.6771 0.5477 0.5477 0.5270 0.5270 0.4459 0.1069 0.3615 0.2866 0.2866 0.3177 0.2979 0.2645 0.2542 0.2431 0.2364 0.2054 0.2020 0.1897 0.1702 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.49553364 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404713.12881599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71218842 PAW double counting = 61632.90171832 -60011.43104797 entropy T*S EENTRO = -0.00103961 eigenvalues EBANDS = -2546.94021594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71475840 eV energy without entropy = -416.71371879 energy(sigma->0) = -416.71441186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12050 total energy-change (2. order) :-0.4273840E-01 (-0.6930815E-03) number of electron 674.0000011 magnetization -0.0781486 augmentation part 200.2279545 magnetization 0.1444796 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.137037 electrons x Angstroem Tr[quadrupol] -14317.110251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction 8.101895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78614E-01 rms(broyden)= 0.78613E-01 rms(prec ) = 0.82365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 23.6689 2.6617 2.0583 2.0583 2.1240 2.1240 1.4486 1.4486 0.9425 0.9425 0.9861 0.9861 0.9636 0.6776 0.6776 0.5520 0.5520 0.5439 0.5439 0.5346 0.1069 0.3749 0.2866 0.2866 0.3248 0.2991 0.2827 0.2537 0.2435 0.2435 0.2280 0.2054 0.2020 0.1897 0.1701 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.75368352 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404700.35272552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64785042 PAW double counting = 61639.32079052 -60017.76907099 entropy T*S EENTRO = 0.00019029 eigenvalues EBANDS = -2560.03513578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75749680 eV energy without entropy = -416.75768709 energy(sigma->0) = -416.75756023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10821 total energy-change (2. order) :-0.2594844E-01 (-0.2235169E-03) number of electron 674.0000011 magnetization 0.1502778 augmentation part 200.2280611 magnetization 0.3683855 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.133975 electrons x Angstroem Tr[quadrupol] -14316.953027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction 7.521110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68625E-01 rms(broyden)= 0.68625E-01 rms(prec ) = 0.70724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 23.6812 2.7400 2.7400 2.0585 2.0585 2.2203 1.4387 1.4387 1.3260 1.0175 1.0175 0.8948 0.8948 0.6678 0.6678 0.5510 0.5510 0.5891 0.5563 0.5563 0.4696 0.1069 0.2866 0.2866 0.3410 0.3132 0.3013 0.2664 0.2550 0.2442 0.2352 0.2054 0.2020 0.1897 0.1701 0.1649 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.17292301 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404696.40041374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63174815 PAW double counting = 61643.71693266 -60022.11828207 entropy T*S EENTRO = 0.00012308 eigenvalues EBANDS = -2563.46339707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78344524 eV energy without entropy = -416.78356832 energy(sigma->0) = -416.78348627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11879 total energy-change (2. order) :-0.8576882E-01 (-0.5553709E-03) number of electron 674.0000011 magnetization 0.0494486 augmentation part 200.2259386 magnetization 0.1803300 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.127037 electrons x Angstroem Tr[quadrupol] -14316.737497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction 6.752612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57367E-01 rms(broyden)= 0.57366E-01 rms(prec ) = 0.59714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 23.9142 3.6660 2.4472 2.4472 2.0678 2.0678 1.4473 1.4473 1.4047 1.0474 1.0474 0.8998 0.8998 0.6654 0.6654 0.6702 0.6702 0.5537 0.5537 0.5196 0.5196 0.1069 0.3916 0.2866 0.2866 0.3404 0.3122 0.2973 0.2640 0.2545 0.2444 0.2356 0.2054 0.2020 0.1897 0.1647 0.1702 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.40447770 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404691.60601057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58021162 PAW double counting = 61651.23799607 -60029.55120374 entropy T*S EENTRO = -0.00003316 eigenvalues EBANDS = -2567.61157273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86921406 eV energy without entropy = -416.86918090 energy(sigma->0) = -416.86920300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12038 total energy-change (2. order) :-0.7265369E-01 (-0.6775000E-03) number of electron 674.0000011 magnetization -0.0862043 augmentation part 200.2290140 magnetization 0.0248402 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.120726 electrons x Angstroem Tr[quadrupol] -14316.437624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction 6.056946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50505E-01 rms(broyden)= 0.50504E-01 rms(prec ) = 0.52839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4291 24.1457 4.8803 2.0692 2.0692 2.2606 2.2606 1.4669 1.4669 1.4965 1.0928 1.0928 0.9298 0.9298 0.7602 0.7602 0.6644 0.6644 0.5526 0.5526 0.5382 0.5382 0.4729 0.1069 0.2866 0.2866 0.3551 0.3322 0.3053 0.3008 0.2628 0.2545 0.2441 0.2356 0.2054 0.2020 0.1897 0.1648 0.1703 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.70885686 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404683.23985053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49734221 PAW double counting = 61654.40193207 -60032.71467350 entropy T*S EENTRO = -0.00005060 eigenvalues EBANDS = -2575.27234500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94186774 eV energy without entropy = -416.94181715 energy(sigma->0) = -416.94185088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11843 total energy-change (2. order) :-0.6165426E-01 (-0.5316034E-03) number of electron 674.0000011 magnetization -0.1656095 augmentation part 200.2335368 magnetization -0.0545104 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.112115 electrons x Angstroem Tr[quadrupol] -14316.203707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction 5.290401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40945E-01 rms(broyden)= 0.40945E-01 rms(prec ) = 0.42745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 24.3969 6.3289 2.0607 2.0607 2.2474 2.2474 1.6871 1.4709 1.4709 1.1315 1.1315 0.9395 0.9395 0.9290 0.7549 0.6652 0.6652 0.5486 0.5486 0.5874 0.5366 0.5366 0.1069 0.3950 0.2866 0.2866 0.3413 0.3099 0.3007 0.2704 0.2564 0.2553 0.2444 0.2355 0.2054 0.2020 0.1897 0.1648 0.1703 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.94237110 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404676.54355759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41093968 PAW double counting = 61653.98689015 -60032.34843858 entropy T*S EENTRO = -0.00015329 eigenvalues EBANDS = -2581.12849420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00352200 eV energy without entropy = -417.00336871 energy(sigma->0) = -417.00347090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12559 total energy-change (2. order) :-0.8768038E-01 (-0.9542597E-03) number of electron 674.0000011 magnetization -0.0828037 augmentation part 200.2370013 magnetization 0.0071021 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.097870 electrons x Angstroem Tr[quadrupol] -14315.941846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction 4.326190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32778E-01 rms(broyden)= 0.32777E-01 rms(prec ) = 0.37185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 24.3851 7.3123 2.4188 2.4188 2.0551 2.0551 1.7304 1.4451 1.4451 1.1773 1.1773 0.9434 0.9434 0.7991 0.7991 0.7503 0.6613 0.6613 0.5477 0.5477 0.5697 0.5335 0.5335 0.1069 0.3743 0.2866 0.2866 0.3402 0.3113 0.2990 0.2659 0.2548 0.2492 0.2440 0.2356 0.2054 0.2020 0.1897 0.1648 0.1703 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.97824740 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404669.10063354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30051969 PAW double counting = 61650.77065012 -60029.18236548 entropy T*S EENTRO = -0.00012755 eigenvalues EBANDS = -2587.53441376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09120238 eV energy without entropy = -417.09107483 energy(sigma->0) = -417.09115987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11762 total energy-change (2. order) :-0.6286118E-01 (-0.3919742E-03) number of electron 674.0000011 magnetization 0.0710652 augmentation part 200.2370615 magnetization 0.1249978 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.087383 electrons x Angstroem Tr[quadrupol] -14315.851955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction 3.601922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22339E-01 rms(broyden)= 0.22339E-01 rms(prec ) = 0.25630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 24.1869 9.1221 2.5806 2.5806 2.0557 2.0557 1.8682 1.3089 1.3089 1.3458 1.3458 0.9426 0.9426 0.9943 0.9943 0.6623 0.6623 0.7379 0.5505 0.5505 0.5842 0.5464 0.5464 0.1069 0.3987 0.2866 0.2866 0.3426 0.3426 0.3084 0.2995 0.2646 0.2548 0.2448 0.2448 0.2354 0.2054 0.2020 0.1897 0.1648 0.1703 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.25403681 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404667.05450065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24137456 PAW double counting = 61647.41569469 -60025.82796571 entropy T*S EENTRO = 0.00000023 eigenvalues EBANDS = -2588.85962423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15406356 eV energy without entropy = -417.15406379 energy(sigma->0) = -417.15406364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12252 total energy-change (2. order) :-0.8405225E-01 (-0.5195016E-03) number of electron 674.0000011 magnetization 0.0898154 augmentation part 200.2348122 magnetization 0.0936120 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.074619 electrons x Angstroem Tr[quadrupol] -14315.793534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 2.853153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12562E-01 rms(broyden)= 0.12561E-01 rms(prec ) = 0.13729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 24.0428 10.2177 2.5860 2.5860 2.0564 2.0564 2.0770 1.3518 1.3518 1.3499 1.3499 1.0522 1.0522 0.9372 0.9372 0.6636 0.6636 0.7077 0.6156 0.6156 0.5498 0.5498 0.5290 0.5290 0.1069 0.3863 0.2866 0.2866 0.3462 0.3179 0.3101 0.2992 0.2644 0.2547 0.2446 0.2438 0.2355 0.2054 0.2020 0.1897 0.1648 0.1703 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.50532775 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404666.02031329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16431702 PAW double counting = 61642.52985669 -60020.94049755 entropy T*S EENTRO = -0.00000142 eigenvalues EBANDS = -2589.15372575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23811581 eV energy without entropy = -417.23811439 energy(sigma->0) = -417.23811534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10910 total energy-change (2. order) :-0.3926964E-01 (-0.8414137E-04) number of electron 674.0000011 magnetization 0.0459049 augmentation part 200.2318795 magnetization 0.0409848 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.068236 electrons x Angstroem Tr[quadrupol] -14315.780499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction 2.405519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10183E-01 rms(broyden)= 0.10183E-01 rms(prec ) = 0.10993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 24.0611 10.7514 2.6538 2.6538 2.0561 2.0561 2.1935 1.4487 1.3769 1.3769 1.1897 1.0902 1.0902 0.9387 0.9387 0.6624 0.6624 0.7167 0.7036 0.7036 0.5496 0.5496 0.5329 0.5329 0.1069 0.4021 0.3795 0.2866 0.2866 0.3393 0.3092 0.3092 0.2944 0.2645 0.2546 0.2441 0.2441 0.2354 0.2054 0.2020 0.1897 0.1648 0.1703 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.05772068 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404666.17554534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12736680 PAW double counting = 61641.05332428 -60019.46693910 entropy T*S EENTRO = -0.00004391 eigenvalues EBANDS = -2588.55018960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27738545 eV energy without entropy = -417.27734153 energy(sigma->0) = -417.27737081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.3506447E-01 (-0.4740056E-04) number of electron 674.0000011 magnetization 0.0020327 augmentation part 200.2305919 magnetization 0.0032740 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.062512 electrons x Angstroem Tr[quadrupol] -14315.781903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction 2.017211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74971E-02 rms(broyden)= 0.74968E-02 rms(prec ) = 0.79720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5550 24.1176 11.0260 2.6057 2.6057 1.9828 1.9828 1.6840 1.6840 1.3435 1.0741 1.0741 0.7900 0.7900 0.7036 0.7036 0.6000 0.6000 0.5450 0.5450 0.5549 0.3970 0.3776 0.3776 0.1376 0.3366 0.3366 0.3036 0.3036 0.1647 0.1694 0.1699 0.1885 0.2016 0.2071 0.2751 0.2545 0.2356 0.2438 0.2438 0.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.66943456 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404666.67210986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09326085 PAW double counting = 61639.91184688 -60018.33186330 entropy T*S EENTRO = -0.00015255 eigenvalues EBANDS = -2587.65978725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31244992 eV energy without entropy = -417.31229738 energy(sigma->0) = -417.31239907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10014 total energy-change (2. order) :-0.2190611E-01 (-0.1712516E-04) number of electron 674.0000011 magnetization -0.0246642 augmentation part 200.2310474 magnetization -0.0160362 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.058984 electrons x Angstroem Tr[quadrupol] -14315.778977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 1.903352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72141E-02 rms(broyden)= 0.72139E-02 rms(prec ) = 0.83675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5541 24.1333 11.3886 2.6509 2.6509 1.9843 1.9843 1.8005 1.6804 1.6804 1.0863 1.0863 0.8494 0.8494 0.7219 0.7219 0.5946 0.5946 0.5875 0.5497 0.5497 0.4318 0.3792 0.3792 0.1365 0.3692 0.3429 0.3201 0.3044 0.3044 0.1647 0.1698 0.1694 0.1883 0.2017 0.2072 0.2646 0.2598 0.2545 0.2439 0.2439 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.55558834 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404666.70700541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06908245 PAW double counting = 61641.09493213 -60019.53148289 entropy T*S EENTRO = -0.00020806 eigenvalues EBANDS = -2587.49218334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33435603 eV energy without entropy = -417.33414797 energy(sigma->0) = -417.33428668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9710 total energy-change (2. order) :-0.1809873E-01 (-0.1578273E-04) number of electron 674.0000011 magnetization -0.0188768 augmentation part 200.2317410 magnetization -0.0076005 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.053213 electrons x Angstroem Tr[quadrupol] -14315.780402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 1.558371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53486E-02 rms(broyden)= 0.53484E-02 rms(prec ) = 0.67654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5512 24.1214 11.6421 3.0723 1.9833 1.9833 2.2668 2.2668 1.6726 1.6726 1.0981 1.0981 0.9759 0.7447 0.7447 0.6974 0.6974 0.5997 0.5997 0.6460 0.5394 0.5394 0.1347 0.3969 0.3780 0.3780 0.3571 0.1646 0.1694 0.1698 0.3366 0.3075 0.3031 0.3031 0.1883 0.2017 0.2072 0.2644 0.2548 0.2508 0.2439 0.2439 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21062585 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404667.26471024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05522535 PAW double counting = 61641.57751488 -60020.01278944 entropy T*S EENTRO = -0.00019699 eigenvalues EBANDS = -2586.59504491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35245476 eV energy without entropy = -417.35225777 energy(sigma->0) = -417.35238909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8805 total energy-change (2. order) :-0.6338522E-02 (-0.6271815E-05) number of electron 674.0000011 magnetization 0.0013778 augmentation part 200.2323090 magnetization 0.0095931 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.050001 electrons x Angstroem Tr[quadrupol] -14315.778680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 1.315121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38629E-02 rms(broyden)= 0.38627E-02 rms(prec ) = 0.48699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5453 24.0901 11.8147 3.3969 1.9860 1.9860 2.2698 2.2698 1.6804 1.6804 1.2479 1.0972 1.0972 0.8007 0.8007 0.7163 0.7163 0.5936 0.5936 0.6411 0.5441 0.5441 0.4365 0.1396 0.3957 0.3678 0.3678 0.1646 0.1696 0.1696 0.3376 0.3353 0.3060 0.3060 0.2977 0.1883 0.2017 0.2071 0.2643 0.2545 0.2434 0.2434 0.2477 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96738593 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404667.63347708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05122474 PAW double counting = 61642.19406774 -60020.63157183 entropy T*S EENTRO = -0.00015324 eigenvalues EBANDS = -2585.98319029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35879328 eV energy without entropy = -417.35864004 energy(sigma->0) = -417.35874220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8414 total energy-change (2. order) :-0.3081548E-02 (-0.5409836E-05) number of electron 674.0000011 magnetization 0.0170504 augmentation part 200.2325505 magnetization 0.0196787 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.047103 electrons x Angstroem Tr[quadrupol] -14315.863196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 2.925376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23988E-02 rms(broyden)= 0.23986E-02 rms(prec ) = 0.29589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 24.0681 11.9827 3.9150 1.9829 1.9829 2.4579 1.7559 1.7559 1.7373 1.7373 1.1089 1.1089 0.7970 0.7970 0.7352 0.7352 0.7322 0.5918 0.5918 0.5747 0.5506 0.5506 0.4075 0.1450 0.3655 0.3655 0.3600 0.1644 0.1696 0.1696 0.3376 0.1882 0.3214 0.3045 0.3045 0.2019 0.2067 0.2859 0.2643 0.2546 0.2356 0.2436 0.2436 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.57764861 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.04906078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04961541 PAW double counting = 61642.55511440 -60020.99669505 entropy T*S EENTRO = -0.00014438 eigenvalues EBANDS = -2587.17527379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36187483 eV energy without entropy = -417.36173044 energy(sigma->0) = -417.36182670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7971 total energy-change (2. order) :-0.1020268E-02 (-0.3699060E-05) number of electron 674.0000011 magnetization 0.0042543 augmentation part 200.2325079 magnetization 0.0029319 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.043078 electrons x Angstroem Tr[quadrupol] -14315.904617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 3.446566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29349E-02 rms(broyden)= 0.29346E-02 rms(prec ) = 0.41237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 12.4058 12.4058 3.1995 2.4246 1.8926 1.8926 1.8243 1.4111 1.4111 1.2798 1.2798 0.8802 0.8802 0.6461 0.6461 0.5818 0.5818 0.5178 0.5178 0.4252 0.3999 0.3735 0.3372 0.3093 0.3093 0.1633 0.1670 0.1707 0.1707 0.1892 0.2035 0.3173 0.3025 0.2963 0.2655 0.2655 0.2332 0.2388 0.2497 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.09884910 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.43050865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04970452 PAW double counting = 61642.44256307 -60020.88608127 entropy T*S EENTRO = -0.00014038 eigenvalues EBANDS = -2587.31420221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36289509 eV energy without entropy = -417.36275471 energy(sigma->0) = -417.36284830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6724 total energy-change (2. order) :-0.3361798E-03 (-0.1029134E-05) number of electron 674.0000011 magnetization 0.0107238 augmentation part 200.2325377 magnetization 0.0119032 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.042223 electrons x Angstroem Tr[quadrupol] -14315.924845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 3.756077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13095E-02 rms(broyden)= 0.13090E-02 rms(prec ) = 0.16069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 12.9912 12.9912 3.6421 2.3887 1.8601 1.8601 1.9660 1.5875 1.4004 1.4004 1.1665 0.8965 0.8965 0.7326 0.7326 0.5846 0.5846 0.5575 0.4971 0.4971 0.4217 0.1427 0.3706 0.3706 0.3161 0.3161 0.1644 0.1688 0.1699 0.1878 0.2021 0.3216 0.3172 0.2970 0.2891 0.2641 0.2605 0.2328 0.2390 0.2481 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40836298 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.55638295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05059326 PAW double counting = 61642.01390311 -60020.45085121 entropy T*S EENTRO = -0.00012789 eigenvalues EBANDS = -2587.50564932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36323127 eV energy without entropy = -417.36310338 energy(sigma->0) = -417.36318864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6906 total energy-change (2. order) :-0.3608432E-03 (-0.1150196E-05) number of electron 674.0000011 magnetization 0.0124025 augmentation part 200.2322344 magnetization 0.0120477 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.041504 electrons x Angstroem Tr[quadrupol] -14315.934757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 3.815959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13883E-02 rms(broyden)= 0.13879E-02 rms(prec ) = 0.16298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 14.8763 12.4378 3.7109 2.3860 1.8344 1.8344 1.9565 1.7350 1.4371 1.4371 0.8941 0.8941 0.9526 0.8697 0.6465 0.6465 0.6879 0.5662 0.5042 0.5042 0.1173 0.4150 0.3367 0.3367 0.3722 0.3722 0.1644 0.1686 0.1701 0.1864 0.2022 0.3222 0.3153 0.2982 0.2202 0.2884 0.2645 0.2373 0.2542 0.2522 0.2522 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.46824599 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.81192828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05138847 PAW double counting = 61642.05567592 -60020.49322724 entropy T*S EENTRO = -0.00011755 eigenvalues EBANDS = -2587.31055016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36359212 eV energy without entropy = -417.36347456 energy(sigma->0) = -417.36355293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5481 total energy-change (2. order) :-0.7480511E-04 (-0.3215224E-06) number of electron 674.0000011 magnetization 0.0108849 augmentation part 200.2320978 magnetization 0.0101062 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.041213 electrons x Angstroem Tr[quadrupol] -14315.935403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 3.789196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98344E-03 rms(broyden)= 0.98297E-03 rms(prec ) = 0.12412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 14.8814 12.4210 3.7227 2.3676 1.8730 1.8730 2.0600 1.7726 1.4438 1.4438 0.8428 0.8428 0.8815 0.8815 0.8143 0.8143 0.6877 0.5742 0.5403 0.4690 0.4690 0.1228 0.3915 0.3915 0.3603 0.3603 0.1645 0.1700 0.1687 0.1863 0.1931 0.2021 0.3190 0.3190 0.3174 0.2940 0.2940 0.2369 0.2646 0.2556 0.2556 0.2476 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.44148430 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.93053405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05192996 PAW double counting = 61642.19577779 -60020.63441291 entropy T*S EENTRO = -0.00012325 eigenvalues EBANDS = -2587.16470951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36366692 eV energy without entropy = -417.36354367 energy(sigma->0) = -417.36362584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4030 total energy-change (2. order) :-0.6937119E-04 (-0.7687885E-07) number of electron 674.0000011 magnetization 0.0022369 augmentation part 200.2321003 magnetization 0.0016842 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.041005 electrons x Angstroem Tr[quadrupol] -14315.933185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 3.770054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61418E-03 rms(broyden)= 0.61341E-03 rms(prec ) = 0.63494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 16.3814 12.1461 3.8646 1.9143 1.9143 2.3173 2.3173 1.7082 1.4228 1.4228 0.9892 0.9892 0.8744 0.8744 0.8899 0.5841 0.5841 0.6555 0.6555 0.5536 0.5536 0.0940 0.4143 0.4143 0.3865 0.3648 0.1647 0.1685 0.1703 0.1834 0.1904 0.2027 0.3319 0.3168 0.3168 0.2967 0.2967 0.2777 0.2367 0.2646 0.2545 0.2545 0.2435 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.42234237 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.95492218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05201147 PAW double counting = 61642.23123893 -60020.67067849 entropy T*S EENTRO = -0.00012449 eigenvalues EBANDS = -2587.12052464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36373629 eV energy without entropy = -417.36361180 energy(sigma->0) = -417.36369479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4955 total energy-change (2. order) :-0.2531499E-03 (-0.1168493E-06) number of electron 674.0000011 magnetization 0.0006630 augmentation part 200.2321591 magnetization 0.0017939 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.040963 electrons x Angstroem Tr[quadrupol] -14315.929245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 3.766226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54300E-03 rms(broyden)= 0.54216E-03 rms(prec ) = 0.56375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 11.0492 11.0492 3.2629 2.3808 2.3808 1.5889 1.5889 1.3557 1.3557 0.9619 0.9619 1.0659 0.9866 0.6636 0.6636 0.6617 0.6617 0.5701 0.5080 0.5080 0.0897 0.4060 0.4060 0.1645 0.1684 0.1703 0.1805 0.1904 0.3511 0.3433 0.3174 0.2994 0.2899 0.2899 0.2634 0.2370 0.2530 0.2530 0.2428 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.41851418 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.95766110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05169071 PAW double counting = 61642.09445593 -60020.53424642 entropy T*S EENTRO = -0.00012604 eigenvalues EBANDS = -2587.11353745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36398944 eV energy without entropy = -417.36386340 energy(sigma->0) = -417.36394743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4042 total energy-change (2. order) :-0.2268052E-03 (-0.7757991E-07) number of electron 674.0000011 magnetization 0.0013240 augmentation part 200.2321479 magnetization 0.0025783 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.041001 electrons x Angstroem Tr[quadrupol] -14315.925348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 3.769663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42053E-03 rms(broyden)= 0.41945E-03 rms(prec ) = 0.43526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 11.1217 11.1217 3.3354 2.4948 2.4035 1.5931 1.5931 1.4262 1.4262 1.1303 1.0012 1.0012 1.0239 0.6742 0.6742 0.6938 0.6938 0.5848 0.5290 0.5290 0.0935 0.4234 0.4234 0.3713 0.1645 0.1684 0.1703 0.1790 0.1897 0.3429 0.3429 0.3095 0.2971 0.2885 0.2885 0.2634 0.2371 0.2522 0.2522 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.42195157 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.94685754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05142627 PAW double counting = 61641.96634803 -60020.40597468 entropy T*S EENTRO = -0.00012382 eigenvalues EBANDS = -2587.12790684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36421625 eV energy without entropy = -417.36409243 energy(sigma->0) = -417.36417498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3902 total energy-change (2. order) :-0.2450817E-03 (-0.8396511E-07) number of electron 674.0000011 magnetization 0.0007275 augmentation part 200.2321020 magnetization 0.0015574 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.041215 electrons x Angstroem Tr[quadrupol] -14315.901863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 3.420498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37030E-03 rms(broyden)= 0.36907E-03 rms(prec ) = 0.41110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2279 11.0946 11.0946 3.4167 2.6346 2.3913 1.5989 1.5989 1.7155 1.3927 1.2206 0.9941 0.9941 1.0060 0.6871 0.6871 0.7171 0.7171 0.5957 0.5196 0.5196 0.5309 0.0940 0.4137 0.3953 0.3439 0.3439 0.3432 0.1646 0.1685 0.1703 0.1803 0.1885 0.3039 0.2978 0.2898 0.2684 0.2581 0.2514 0.2514 0.2376 0.2395 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.07278645 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.93497595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05122391 PAW double counting = 61641.89563041 -60020.33493341 entropy T*S EENTRO = -0.00012430 eigenvalues EBANDS = -2586.79098919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36446133 eV energy without entropy = -417.36433703 energy(sigma->0) = -417.36441990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3432 total energy-change (2. order) :-0.2229021E-03 (-0.5179103E-07) number of electron 674.0000011 magnetization -0.0000531 augmentation part 200.2320747 magnetization 0.0007039 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.041296 electrons x Angstroem Tr[quadrupol] -14315.884717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 3.180789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31250E-03 rms(broyden)= 0.31104E-03 rms(prec ) = 0.33433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2407 11.1387 11.1387 3.9986 2.7532 2.3799 2.0655 1.6413 1.6413 1.4609 1.1522 1.0028 1.0028 0.9953 0.8194 0.8194 0.6588 0.6588 0.6508 0.5747 0.5235 0.5235 0.0888 0.4252 0.4252 0.3703 0.1645 0.1682 0.1702 0.1805 0.1963 0.1963 0.3403 0.3284 0.3063 0.3036 0.2964 0.2904 0.2645 0.2367 0.2429 0.2520 0.2520 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83307658 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.91870911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05101732 PAW double counting = 61641.86159541 -60020.30078827 entropy T*S EENTRO = -0.00012626 eigenvalues EBANDS = -2586.56767065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36468423 eV energy without entropy = -417.36455798 energy(sigma->0) = -417.36464215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) :-0.2066133E-03 (-0.9258162E-07) number of electron 674.0000011 magnetization -0.0024970 augmentation part 200.2320408 magnetization -0.0018145 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.041340 electrons x Angstroem Tr[quadrupol] -14315.861348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 2.814159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23276E-03 rms(broyden)= 0.23081E-03 rms(prec ) = 0.24900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 10.9044 10.9044 4.8906 2.8542 2.3572 2.3026 1.7368 1.7368 1.4284 1.0260 1.0260 1.0627 1.0627 1.0341 0.6609 0.6609 0.7287 0.6412 0.6412 0.5780 0.5092 0.5092 0.0896 0.4221 0.4221 0.1644 0.1681 0.1702 0.1749 0.1824 0.1924 0.3624 0.3355 0.3355 0.3041 0.2917 0.2917 0.2992 0.2643 0.2365 0.2515 0.2515 0.2474 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.46644637 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.92241223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05091395 PAW double counting = 61641.78801205 -60020.22703160 entropy T*S EENTRO = -0.00012413 eigenvalues EBANDS = -2586.19761598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36489085 eV energy without entropy = -417.36476671 energy(sigma->0) = -417.36484947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3870 total energy-change (2. order) :-0.1736159E-03 (-0.8920169E-07) number of electron 674.0000011 magnetization 0.0031504 augmentation part 200.2320510 magnetization 0.0041956 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.041425 electrons x Angstroem Tr[quadrupol] -14315.838537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 2.449112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24403E-03 rms(broyden)= 0.24216E-03 rms(prec ) = 0.25207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 11.5078 5.2121 3.6716 2.7188 2.1156 1.6366 1.6366 1.4729 1.0712 1.0712 0.8385 0.8385 0.8398 0.8398 0.7183 0.7183 0.6059 0.5861 0.4786 0.4786 0.0580 0.4166 0.4166 0.3732 0.3561 0.1647 0.1735 0.1703 0.1678 0.1948 0.3303 0.3094 0.3070 0.2845 0.2671 0.2336 0.2396 0.2559 0.2522 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10139902 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.90904484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05072619 PAW double counting = 61641.74068869 -60020.17959396 entropy T*S EENTRO = -0.00012469 eigenvalues EBANDS = -2585.84603561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36506446 eV energy without entropy = -417.36493977 energy(sigma->0) = -417.36502290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2839 total energy-change (2. order) :-0.5257122E-04 (-0.1969040E-07) number of electron 674.0000011 magnetization 0.0008088 augmentation part 200.2319997 magnetization 0.0004500 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.041478 electrons x Angstroem Tr[quadrupol] -14315.824337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 2.204732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21438E-03 rms(broyden)= 0.21226E-03 rms(prec ) = 0.23964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1099 11.5850 5.2218 3.3706 2.9046 2.2065 1.8158 1.8158 1.5875 1.0899 1.0899 0.9116 0.9116 0.9240 0.7762 0.7762 0.6616 0.6616 0.6183 0.0606 0.4881 0.4881 0.4615 0.4170 0.1648 0.1734 0.1704 0.1678 0.1929 0.3736 0.3468 0.3468 0.3179 0.3179 0.3098 0.2847 0.2672 0.2340 0.2396 0.2561 0.2515 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85701896 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.91426783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05081309 PAW double counting = 61641.75763751 -60020.19638182 entropy T*S EENTRO = -0.00012466 eigenvalues EBANDS = -2585.59673304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36511703 eV energy without entropy = -417.36499238 energy(sigma->0) = -417.36507548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3271 total energy-change (2. order) :-0.7454841E-04 (-0.4771466E-07) number of electron 674.0000011 magnetization 0.0003478 augmentation part 200.2320222 magnetization 0.0004900 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.041710 electrons x Angstroem Tr[quadrupol] -14315.759475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 0.972598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25093E-03 rms(broyden)= 0.24911E-03 rms(prec ) = 0.34884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1383 11.5880 5.6665 3.5377 3.5377 2.3837 1.7566 1.7566 1.8593 0.9536 0.9536 1.0645 1.0645 1.0131 0.7846 0.7550 0.7550 0.6479 0.6479 0.0514 0.5077 0.5077 0.4980 0.4441 0.4133 0.3736 0.1648 0.1741 0.1704 0.1678 0.1946 0.3464 0.3395 0.3189 0.3189 0.3095 0.2840 0.2674 0.2342 0.2563 0.2403 0.2513 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62488480 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.90125477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05070247 PAW double counting = 61641.76682858 -60020.20568170 entropy T*S EENTRO = -0.00012418 eigenvalues EBANDS = -2584.37746752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36519158 eV energy without entropy = -417.36506740 energy(sigma->0) = -417.36515019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3045 total energy-change (2. order) :-0.4113220E-04 (-0.3382453E-07) number of electron 674.0000011 magnetization -0.0003330 augmentation part 200.2320236 magnetization -0.0001249 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.041578 electrons x Angstroem Tr[quadrupol] -14315.733147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 0.473314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12413E-03 rms(broyden)= 0.12041E-03 rms(prec ) = 0.14768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 11.6580 5.8882 3.7333 3.7333 2.4032 1.9326 1.7000 1.7000 1.2290 0.9897 0.9897 1.1105 1.0375 0.8549 0.7509 0.7509 0.6490 0.6490 0.0326 0.5184 0.5184 0.5010 0.4453 0.4374 0.4099 0.1649 0.1736 0.1703 0.1677 0.1952 0.3699 0.3412 0.3412 0.3200 0.3200 0.3107 0.2809 0.2676 0.2345 0.2416 0.2545 0.2535 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12560102 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.89253265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05064661 PAW double counting = 61641.79345769 -60020.23249563 entropy T*S EENTRO = -0.00012556 eigenvalues EBANDS = -2583.88670493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36523271 eV energy without entropy = -417.36510715 energy(sigma->0) = -417.36519086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2683 total energy-change (2. order) :-0.2017370E-04 (-0.1879429E-07) number of electron 674.0000011 magnetization -0.0007731 augmentation part 200.2320327 magnetization -0.0004746 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.041441 electrons x Angstroem Tr[quadrupol] -14315.726242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 0.348107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20332E-03 rms(broyden)= 0.20108E-03 rms(prec ) = 0.28045E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 11.6889 6.0750 3.8889 3.8889 2.3847 1.9585 1.5846 1.5846 1.6972 1.0043 1.0043 1.1026 1.0404 0.9024 0.7278 0.7278 0.7715 0.0280 0.6625 0.5601 0.5601 0.5576 0.4695 0.4695 0.4136 0.4136 0.1649 0.1736 0.1703 0.1677 0.3708 0.1954 0.3408 0.3253 0.3168 0.3168 0.3082 0.2809 0.2688 0.2347 0.2409 0.2587 0.2479 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00039406 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.88885857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05062263 PAW double counting = 61641.80596436 -60020.24508960 entropy T*S EENTRO = -0.00012608 eigenvalues EBANDS = -2583.76508042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36525289 eV energy without entropy = -417.36512680 energy(sigma->0) = -417.36521086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2377 total energy-change (2. order) :-0.7412324E-05 (-0.8864827E-08) number of electron 674.0000011 magnetization -0.0007731 augmentation part 200.2320327 magnetization -0.0004746 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.041397 electrons x Angstroem Tr[quadrupol] -14315.719728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 0.224218 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87650605 Ewald energy TEWEN = 354802.72628743 -Hartree energ DENC = -404668.88937860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05062845 PAW double counting = 61641.80914569 -60020.24828931 entropy T*S EENTRO = -0.00012531 eigenvalues EBANDS = -2583.64066802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36526030 eV energy without entropy = -417.36513499 energy(sigma->0) = -417.36521853 -------------------------------------------------------------------------------------------------------- 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 -73.9282 2 -73.9177 3 -73.9252 4 -73.9356 5 -73.9246 6 -73.9237 7 -73.9240 8 -73.9198 9 -73.9434 10 -73.9188 11 -73.9301 12 -73.9174 13 -73.9349 14 -73.9363 15 -73.9327 16 -73.9225 17 -74.4468 18 -74.4563 19 -74.4325 20 -74.4400 21 -74.4435 22 -74.4453 23 -74.4347 24 -74.4535 25 -74.4389 26 -74.4411 27 -74.4497 28 -74.4452 29 -74.4554 30 -74.4552 31 -74.4537 32 -74.4444 33 -74.4527 34 -74.4402 35 -74.4640 36 -74.4470 37 -74.4451 38 -74.4333 39 -74.4423 40 -74.4504 41 -74.4334 42 -74.4335 43 -74.4420 44 -74.4300 45 -74.4274 46 -74.4436 47 -74.4834 48 -74.4354 49 -73.9144 50 -73.9292 51 -73.9671 52 -73.9448 53 -74.0932 54 -73.8880 55 -73.9374 56 -73.9405 57 -73.9438 58 -73.9220 59 -73.9371 60 -73.9133 61 -73.9389 62 -73.9574 63 -73.8978 64 -73.9372 65 -40.9684 66 -40.3262 67 -39.4213 68 -40.1508 69 -76.9907 70 -76.6787 71 -77.0820 72 -75.5821 73 -94.9488 E-fermi : -0.2782 XC(G=0): -5.1199 alpha+bet : -5.3835 Fermi energy: -0.2781858235 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6314 1.00000 2 -21.3297 1.00000 3 -21.0100 1.00000 4 -20.3693 1.00000 5 -12.7704 1.00000 6 -10.1432 1.00000 7 -9.8741 1.00000 8 -8.8117 1.00000 9 -8.5177 1.00000 10 -8.0442 1.00000 11 -8.0369 1.00000 12 -8.0349 1.00000 13 -8.0336 1.00000 14 -8.0320 1.00000 15 -8.0266 1.00000 16 -7.4948 1.00000 17 -7.3651 1.00000 18 -7.3306 1.00000 19 -7.1143 1.00000 20 -7.1066 1.00000 21 -7.1010 1.00000 22 -7.0478 1.00000 23 -6.9639 1.00000 24 -6.9635 1.00000 25 -6.9601 1.00000 26 -6.9481 1.00000 27 -6.9441 1.00000 28 -6.9404 1.00000 29 -6.9388 1.00000 30 -6.9363 1.00000 31 -6.9240 1.00000 32 -6.5068 1.00000 33 -6.5012 1.00000 34 -6.4999 1.00000 35 -6.3455 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.75054 E6 (eV) : -19.9638 E8 (eV) : -17.7867 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390219.73986389888.97838************ -258.31366 -225.20778 -10.51009 Hartree400502.66213400199.68543************ -185.40471 -182.82523 22.30777 E(xc) -2991.54609 -2991.51602 -3009.58754 -0.27180 -0.20041 -0.12984 Local ************************809194.31607 429.02647 409.90340 -17.35175 n-local 306.03470 300.74262 240.63335 0.80193 2.53264 1.60939 augment 3337.24236 3339.03697 3448.98601 0.32802 -1.51106 -0.61565 Kinetic 9880.94315 9867.79900 10138.11230 13.48058 -1.21943 4.81882 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.72782 -39.65686 -26.83382 0.02275 0.01825 -0.01399 ------------------------------------------------------------------------------------- Total -68.64388 -66.82082 -0.38865 -0.33043 1.49038 0.11466 in kB -35.56144 -34.61700 -0.20135 -0.17118 0.77210 0.05940 external pressure = -23.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.546E+00 0.209E+00 0.288E+04 0.528E+00 -.187E+00 -.287E+04 0.206E-01 -.190E-01 -.104E+01 0.202E-03 0.123E-03 -.214E-02 0.530E+00 0.586E+00 0.288E+04 -.527E+00 -.567E+00 -.288E+04 0.434E-03 -.191E-01 -.977E+00 0.122E-04 0.378E-04 -.197E-02 0.114E+01 -.229E+00 0.287E+04 -.109E+01 0.243E+00 -.287E+04 -.480E-01 -.129E-01 -.102E+01 0.293E-04 0.292E-03 -.191E-02 0.189E+01 -.144E+00 0.287E+04 -.187E+01 0.173E+00 -.287E+04 -.135E-01 -.273E-01 -.101E+01 -.538E-03 0.344E-03 -.167E-02 0.693E+00 0.596E+00 0.288E+04 -.699E+00 -.586E+00 -.287E+04 0.684E-02 -.815E-02 -.106E+01 -.396E-03 -.224E-03 -.222E-02 0.156E+01 0.195E+01 0.287E+04 -.152E+01 -.188E+01 -.287E+04 -.440E-01 -.643E-01 -.108E+01 -.368E-03 -.433E-03 -.175E-02 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-.180E+02 0.293E-04 -.351E-04 0.120E-02 ----------------------------------------------------------------------------------------------- -.363E+02 -.892E+01 0.201E+02 0.284E-12 0.171E-12 0.750E-11 0.363E+02 0.892E+01 -.198E+02 0.280E-03 -.299E-03 -.275E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99446 6.36315 0.02854 0.002628 0.003410 -0.008708 9.61114 8.76503 0.02276 0.004369 0.000056 0.001240 8.22598 6.36473 0.03417 0.002160 0.001283 -0.006256 6.83829 8.76382 0.03846 0.005059 0.001777 0.003655 12.37927 3.96225 0.03002 0.000602 0.002311 -0.011596 10.99756 1.56023 0.03518 -0.004493 0.001758 -0.006694 9.61115 3.96359 0.03258 0.002620 -0.001210 -0.002974 2.68057 1.56149 0.02166 0.001003 -0.001275 -0.003091 15.15489 8.76428 0.04312 -0.001355 0.000922 -0.000811 13.76579 6.36544 0.02799 0.003043 0.002529 -0.009156 12.38037 8.76447 0.03023 0.000253 0.001922 -0.002850 5.45414 6.36396 0.03293 -0.000743 0.003473 -0.012655 8.22449 1.56182 0.03257 0.004113 -0.000243 -0.003623 6.84118 3.96216 0.03581 0.000926 0.001965 -0.015048 5.45277 1.56067 0.03043 0.005603 0.001482 -0.009215 4.06698 3.96173 0.02697 0.000738 0.004252 -0.022697 12.38000 7.15997 2.32292 0.003591 -0.004402 -0.006479 10.99170 4.75714 2.32954 0.019088 -0.011979 -0.016014 9.60968 7.16239 2.32513 0.002936 -0.004197 -0.013754 13.76520 4.75913 2.31307 -0.004456 -0.012777 -0.022378 10.99515 9.55846 2.32758 0.004515 0.004495 -0.004715 4.06641 2.35565 2.31803 -0.009361 0.000432 -0.025750 8.22702 9.55841 2.32325 -0.001008 0.012181 -0.016448 12.37999 2.35154 2.32361 0.004913 -0.000027 -0.001936 8.22472 4.75983 2.33115 -0.005610 -0.003356 -0.020832 6.83640 7.15709 2.33541 -0.005940 -0.002844 -0.020216 5.45307 4.75757 2.32146 -0.011264 -0.013503 -0.026496 15.15562 7.15709 2.33168 -0.001946 -0.004438 -0.008958 9.61220 2.35392 2.32835 0.001936 -0.008442 -0.001984 13.76633 9.55895 2.33126 0.001315 -0.010861 0.000204 6.84025 2.35654 2.32838 -0.011002 -0.001599 -0.011217 16.54046 9.54718 2.34576 -0.003664 -0.007391 0.001246 5.45622 3.14465 4.57242 -0.011323 -0.011456 0.009067 4.05881 5.54588 4.56032 0.002568 -0.003395 0.031362 2.66369 3.14401 4.56291 0.005153 -0.001574 0.010395 12.37198 5.54693 4.57254 0.012285 -0.006890 0.008211 6.84214 0.75402 4.58778 0.000274 -0.006855 0.017428 10.99489 7.95180 4.58389 -0.006846 -0.008059 0.019188 4.06418 0.75233 4.58251 -0.000206 -0.001815 0.007881 13.76610 7.95968 4.58204 0.000493 -0.014171 0.019780 9.61038 5.54718 4.58689 -0.009140 -0.003583 -0.001790 8.23695 3.14771 4.58701 -0.016159 -0.001976 0.004912 6.83595 5.54529 4.57998 -0.012021 0.009718 0.034546 10.98863 3.14626 4.59214 0.008244 -0.015371 0.016119 8.22366 7.95845 4.58111 -0.001299 -0.015678 0.019954 1.28909 0.74499 4.58794 -0.013872 0.005886 0.014616 5.45206 7.93506 4.61946 -0.000843 -0.036258 0.046662 9.61220 0.74823 4.59369 -0.005197 -0.018181 0.023599 6.84864 3.91520 6.86798 0.005333 0.007894 0.008323 5.44964 1.53201 6.88715 -0.001276 0.008056 -0.035428 4.03457 3.90578 6.81598 0.016032 -0.008683 -0.003332 8.22539 1.53912 6.90229 -0.017344 -0.007217 -0.021427 5.44710 6.32039 6.88163 -0.031819 -0.030692 0.091245 15.14224 8.74943 6.90035 0.001185 -0.019643 -0.021470 13.73750 6.34991 6.84076 0.009030 -0.023036 -0.006020 12.37395 8.74938 6.88822 0.003869 -0.014118 -0.013412 2.66818 1.53040 6.88360 0.001477 0.011714 -0.022793 12.36463 3.94104 6.88508 0.000680 -0.011370 -0.038380 10.98967 1.54199 6.89614 -0.008963 -0.007561 -0.005469 9.60886 3.93891 6.91969 -0.024429 0.004326 -0.026128 9.60813 8.74378 6.88687 -0.015809 -0.011550 -0.021244 8.23315 6.34998 6.85866 -0.026511 -0.050025 0.011772 6.84037 8.74998 6.89847 -0.007286 -0.029547 -0.021727 10.98724 6.34453 6.88958 0.003868 -0.008009 -0.032489 8.47543 3.33926 9.52649 0.050514 -0.539749 -1.612812 8.11301 5.36169 8.94586 -0.050320 -0.288046 -0.475978 5.48896 4.85895 9.59537 -0.124781 0.210395 0.124017 4.85741 6.30014 9.59614 -0.082597 -0.571660 -0.219919 8.01967 5.65010 9.89397 0.337974 0.792473 0.351764 4.86926 5.45657 9.07610 0.170866 0.780737 0.502948 8.55039 3.29562 10.48340 0.068945 -0.058999 0.859909 6.29764 4.34089 11.09189 1.192406 -0.083956 -0.422113 7.77778 4.59111 11.06338 -1.433720 0.122219 1.074441 ----------------------------------------------------------------------------------- total drift: -0.000514 -0.000048 -0.002185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1157960180 eV energy without entropy= -455.1156707115 energy(sigma->0) = -455.11575425 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.213 7.203 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.198 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.200 7.840 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.272 7.199 7.837 42 0.366 0.272 7.199 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.189 7.829 48 0.365 0.273 7.198 7.836 49 0.376 0.216 7.217 7.809 50 0.375 0.214 7.203 7.793 51 0.372 0.214 7.214 7.799 52 0.376 0.217 7.201 7.794 53 0.356 0.222 7.191 7.769 54 0.374 0.211 7.208 7.793 55 0.375 0.213 7.210 7.799 56 0.376 0.215 7.201 7.792 57 0.376 0.215 7.201 7.792 58 0.375 0.214 7.204 7.793 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.207 7.800 61 0.376 0.215 7.202 7.793 62 0.380 0.222 7.213 7.815 63 0.373 0.212 7.207 7.792 64 0.375 0.215 7.202 7.792 65 1.186 0.679 0.375 2.239 66 1.135 0.667 0.337 2.139 67 1.122 0.659 0.332 2.114 68 1.154 0.598 0.337 2.088 69 0.149 0.639 0.000 0.789 70 0.148 0.637 0.000 0.785 71 0.150 0.636 0.000 0.787 72 0.153 0.624 0.000 0.778 73 0.518 0.671 0.101 1.290 -------------------------------------------------- tot 29.40 21.42 462.32 513.14 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): 5856.919 User time (sec): 4737.998 System time (sec): 1118.921 Elapsed time (sec): 5868.657 Maximum memory used (kb): 216516. Average memory used (kb): N/A Minor page faults: 249359 Major page faults: 7 Voluntary context switches: 3296