vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 11:29:52 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 12 2.77 4 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 2 2.77 8 2.77 9 2.77 3 2.77 12 2.77 23 2.80 32 2.80 26 2.81 5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.911 0.163 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.81 32 2.81 7 0.661 0.413 0.001- 5 2.77 3 2.77 1 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.161 0.163 0.001- 5 2.77 6 2.77 16 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 1 2.77 2 2.77 15 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 14 2.77 9 2.77 3 2.77 4 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 6 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 7 2.77 12 2.77 15 2.77 13 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.411 0.163 0.001- 11 2.77 16 2.77 2 2.77 14 2.77 13 2.77 8 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 19 2.77 18 2.77 21 2.77 30 2.77 20 2.77 28 2.77 10 2.80 1 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.77 17 2.77 29 2.77 24 2.77 44 2.77 19 2.77 25 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 27 2.77 22 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 37 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.246 0.080- 31 2.77 39 2.77 24 2.77 27 2.77 35 2.77 33 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.245 0.996 0.080- 39 2.77 21 2.77 46 2.77 24 2.77 45 2.77 19 2.77 32 2.77 22 2.77 26 2.78 4 2.80 8 2.80 2 2.80 24 0.995 0.246 0.080- 46 2.76 44 2.77 20 2.77 35 2.77 22 2.77 23 2.77 18 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77 29 2.78 14 2.80 3 2.80 7 2.80 26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 43 2.77 28 2.77 27 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 22 2.77 20 2.77 31 2.77 25 2.77 26 2.77 33 2.77 14 2.80 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 27 2.77 20 2.77 47 2.77 26 2.77 32 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 48 2.77 30 2.77 25 2.78 31 2.78 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77 28 2.78 9 2.80 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.329 0.158- 31 2.76 43 2.77 22 2.77 35 2.77 37 2.77 27 2.77 42 2.77 34 2.77 39 2.78 49 2.78 51 2.78 50 2.80 34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.77 36 2.78 43 2.78 53 2.78 55 2.79 51 2.80 35 0.079 0.329 0.158- 51 2.76 24 2.77 22 2.77 34 2.77 33 2.77 39 2.77 36 2.77 46 2.78 20 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.158- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 55 2.77 38 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.578 0.079 0.158- 30 2.76 48 2.76 42 2.77 40 2.77 31 2.77 33 2.77 21 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78 37 2.78 56 2.79 61 2.79 64 2.80 39 0.328 0.079 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.578 0.578 0.158- 43 2.77 42 2.77 25 2.77 44 2.77 36 2.77 18 2.77 38 2.78 19 2.78 45 2.78 62 2.79 64 2.79 60 2.82 42 0.579 0.329 0.158- 48 2.76 29 2.76 44 2.76 41 2.77 37 2.77 31 2.77 43 2.77 25 2.77 33 2.77 49 2.78 60 2.82 52 2.83 43 0.329 0.578 0.158- 25 2.76 27 2.77 41 2.77 33 2.77 53 2.77 26 2.77 42 2.77 45 2.77 47 2.77 34 2.78 49 2.80 62 2.80 44 0.828 0.329 0.158- 42 2.76 29 2.77 24 2.77 41 2.77 36 2.77 48 2.77 46 2.77 18 2.77 35 2.78 58 2.79 59 2.80 60 2.82 45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 47 2.77 23 2.77 38 2.77 46 2.77 43 2.77 41 2.78 63 2.80 61 2.80 62 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.76 23 2.77 44 2.77 48 2.77 45 2.77 47 2.77 39 2.77 35 2.78 57 2.79 59 2.79 63 2.80 47 0.078 0.829 0.158- 53 2.76 26 2.77 32 2.77 28 2.77 34 2.77 45 2.77 40 2.77 46 2.77 43 2.77 48 2.78 63 2.79 54 2.80 48 0.828 0.079 0.158- 42 2.76 37 2.76 30 2.77 32 2.77 44 2.77 40 2.77 46 2.77 29 2.77 47 2.78 59 2.79 54 2.80 52 2.82 49 0.414 0.409 0.236- 52 2.75 60 2.76 50 2.77 42 2.78 33 2.78 62 2.80 51 2.80 43 2.80 53 2.80 50 0.412 0.160 0.237- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.78 37 2.79 39 2.79 33 2.80 51 0.161 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.78 55 2.79 34 2.80 53 2.80 49 2.80 52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.235- 68 2.68 47 2.76 63 2.76 43 2.77 54 2.78 62 2.78 34 2.78 51 2.80 55 2.80 49 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80 40 2.80 55 0.909 0.663 0.236- 56 2.75 64 2.75 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79 53 2.80 56 0.661 0.912 0.237- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 37 2.80 40 2.80 57 0.162 0.161 0.237- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.80 59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.79 44 2.80 60 0.662 0.411 0.238- 49 2.76 58 2.76 52 2.76 59 2.76 64 2.77 62 2.78 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.75 63 2.76 50 2.77 64 2.77 56 2.77 57 2.77 38 2.79 45 2.80 39 2.80 62 0.413 0.663 0.237- 66 2.27 64 2.75 61 2.75 63 2.77 53 2.78 60 2.78 41 2.79 49 2.80 45 2.80 43 2.80 63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.76 59 2.77 62 2.77 54 2.78 47 2.79 45 2.80 46 2.80 64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.560 0.373 0.325- 69 1.41 71 1.48 66 1.99 66 0.451 0.574 0.309- 69 1.00 65 1.99 62 2.27 67 0.253 0.495 0.326- 70 0.98 68 1.54 68 0.114 0.634 0.324- 70 0.97 67 1.54 53 2.68 69 0.434 0.501 0.322- 66 1.00 65 1.41 70 0.157 0.537 0.315- 68 0.97 67 0.98 71 0.590 0.360 0.374- 65 1.48 72 0.332 0.478 0.396- 73 0.456 0.494 0.389- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660988450 0.663080580 0.000927890 0.411097080 0.912962450 0.000766930 0.411148830 0.663030760 0.001032590 0.161088810 0.913065730 0.000926610 0.911182010 0.412868180 0.001019370 0.911156320 0.162954800 0.001002780 0.661124890 0.413012760 0.000913300 0.160983140 0.163081400 0.000914940 0.911107010 0.913038140 0.001104410 0.910979620 0.663020740 0.000978430 0.661014340 0.912974560 0.000946100 0.161125520 0.662982530 0.001026350 0.661164910 0.162888560 0.000968930 0.411142370 0.412966070 0.001053420 0.411092510 0.162963360 0.001020620 0.161105870 0.412923870 0.000990310 0.744483560 0.746028800 0.080001110 0.744558290 0.496080310 0.080012730 0.494467230 0.746252250 0.080110820 0.994852210 0.496048880 0.080119200 0.494431740 0.996069150 0.080019900 0.244595370 0.246427430 0.080188460 0.244625920 0.996281120 0.079833290 0.995002950 0.246450640 0.080263550 0.494195690 0.496321910 0.080130280 0.244593560 0.745882300 0.080158880 0.244458370 0.496084310 0.080184160 0.994854670 0.745637050 0.080119880 0.744616790 0.246138690 0.080039310 0.744460190 0.996135810 0.080115890 0.494072790 0.246282790 0.080139370 0.994947230 0.995521890 0.080259000 0.328387980 0.329106370 0.157979650 0.077970510 0.578952760 0.157447030 0.078610660 0.328970740 0.158087400 0.827830530 0.578561220 0.157525000 0.578407590 0.079272150 0.157843750 0.578127990 0.828822810 0.157652400 0.328260650 0.078719340 0.157612790 0.827880340 0.829433670 0.157524930 0.578368020 0.578217660 0.157921750 0.578726440 0.328589090 0.157775640 0.328791710 0.578478140 0.157798560 0.827973180 0.328856850 0.157824820 0.327996380 0.829132230 0.157572160 0.077816020 0.079052170 0.157598640 0.078386520 0.828589320 0.157951480 0.827751140 0.079255880 0.157876810 0.414199020 0.409394860 0.236388150 0.412228090 0.160466490 0.236562450 0.160604940 0.411215370 0.236138540 0.662041980 0.161663470 0.237862640 0.161912300 0.662833070 0.235449370 0.910860730 0.912332670 0.236736700 0.909166850 0.662802470 0.235576430 0.661355610 0.911869750 0.236569330 0.161939370 0.160573970 0.236593910 0.910882200 0.411381280 0.236642910 0.911817060 0.161375350 0.236627090 0.662377010 0.410650530 0.237809630 0.411990160 0.911102180 0.236632370 0.412676000 0.662527790 0.236739670 0.162183160 0.911969440 0.236649250 0.661513940 0.661208550 0.236698050 0.559901970 0.373100550 0.324587320 0.451180830 0.574488850 0.309068230 0.253437150 0.495012830 0.325654680 0.113598540 0.633612040 0.323985780 0.433727770 0.501020620 0.322212160 0.157058610 0.536837320 0.314665760 0.589522080 0.359573660 0.374492900 0.332278590 0.478263350 0.395637150 0.455706340 0.493574740 0.388519320 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66098845 0.66308058 0.00092789 0.41109708 0.91296245 0.00076693 0.41114883 0.66303076 0.00103259 0.16108881 0.91306573 0.00092661 0.91118201 0.41286818 0.00101937 0.91115632 0.16295480 0.00100278 0.66112489 0.41301276 0.00091330 0.16098314 0.16308140 0.00091494 0.91110701 0.91303814 0.00110441 0.91097962 0.66302074 0.00097843 0.66101434 0.91297456 0.00094610 0.16112552 0.66298253 0.00102635 0.66116491 0.16288856 0.00096893 0.41114237 0.41296607 0.00105342 0.41109251 0.16296336 0.00102062 0.16110587 0.41292387 0.00099031 0.74448356 0.74602880 0.08000111 0.74455829 0.49608031 0.08001273 0.49446723 0.74625225 0.08011082 0.99485221 0.49604888 0.08011920 0.49443174 0.99606915 0.08001990 0.24459537 0.24642743 0.08018846 0.24462592 0.99628112 0.07983329 0.99500295 0.24645064 0.08026355 0.49419569 0.49632191 0.08013028 0.24459356 0.74588230 0.08015888 0.24445837 0.49608431 0.08018416 0.99485467 0.74563705 0.08011988 0.74461679 0.24613869 0.08003931 0.74446019 0.99613581 0.08011589 0.49407279 0.24628279 0.08013937 0.99494723 0.99552189 0.08025900 0.32838798 0.32910637 0.15797965 0.07797051 0.57895276 0.15744703 0.07861066 0.32897074 0.15808740 0.82783053 0.57856122 0.15752500 0.57840759 0.07927215 0.15784375 0.57812799 0.82882281 0.15765240 0.32826065 0.07871934 0.15761279 0.82788034 0.82943367 0.15752493 0.57836802 0.57821766 0.15792175 0.57872644 0.32858909 0.15777564 0.32879171 0.57847814 0.15779856 0.82797318 0.32885685 0.15782482 0.32799638 0.82913223 0.15757216 0.07781602 0.07905217 0.15759864 0.07838652 0.82858932 0.15795148 0.82775114 0.07925588 0.15787681 0.41419902 0.40939486 0.23638815 0.41222809 0.16046649 0.23656245 0.16060494 0.41121537 0.23613854 0.66204198 0.16166347 0.23786264 0.16191230 0.66283307 0.23544937 0.91086073 0.91233267 0.23673670 0.90916685 0.66280247 0.23557643 0.66135561 0.91186975 0.23656933 0.16193937 0.16057397 0.23659391 0.91088220 0.41138128 0.23664291 0.91181706 0.16137535 0.23662709 0.66237701 0.41065053 0.23780963 0.41199016 0.91110218 0.23663237 0.41267600 0.66252779 0.23673967 0.16218316 0.91196944 0.23664925 0.66151394 0.66120855 0.23669805 0.55990197 0.37310055 0.32458732 0.45118083 0.57448885 0.30906823 0.25343715 0.49501283 0.32565468 0.11359854 0.63361204 0.32398578 0.43372777 0.50102062 0.32221216 0.15705861 0.53683732 0.31466576 0.58952208 0.35957366 0.37449290 0.33227859 0.47826335 0.39563715 0.45570634 0.49357474 0.38851932 position of ions in cartesian coordinates (Angst): 11.00406578 6.36659235 0.02695744 9.61875284 8.76584223 0.02228117 8.23384295 6.36611400 0.02999923 6.84750891 8.76683388 0.02692026 12.39089680 3.96416888 0.02961516 11.00522984 1.56461645 0.02913318 9.61934021 3.96555707 0.02653357 2.68883729 1.56583200 0.02658121 15.16273206 8.76656897 0.03208577 13.77536094 6.36601780 0.02842575 12.38962742 8.76595851 0.02748649 5.46159238 6.36565092 0.02981794 8.23323310 1.56398044 0.02814975 6.84755041 3.96510877 0.03060439 5.46112029 1.56469864 0.02965147 4.07518704 3.96470358 0.02877089 12.38958689 7.16302271 2.32422519 11.00483865 4.76313317 2.32456278 9.61891975 7.16516817 2.32741253 13.77964785 4.76283140 2.32765599 11.00337358 9.56379424 2.32477109 4.07786213 2.36608195 2.32966816 8.23497671 9.56582948 2.31934962 12.39768391 2.36630480 2.33184971 8.23043306 4.76545290 2.32797789 6.84654479 7.16161608 2.32880879 5.46030347 4.76317158 2.32954324 15.16325447 7.15926131 2.32767575 9.61994855 2.36330960 2.32533500 13.77578330 9.56443428 2.32755983 6.84299131 2.36469318 2.32824198 16.54950460 9.55853970 2.33171752 5.46518885 3.15992680 4.58968985 4.07384641 5.55883602 4.57421596 2.69518105 3.15862455 4.59282025 12.38529831 5.55507664 4.57648117 6.85218772 0.76113444 4.58574163 11.00418386 7.95797241 4.58018245 4.07576937 0.75582661 4.57903168 13.77654924 7.96383761 4.57647914 9.61762812 5.55177793 4.58800772 8.23779858 3.15496012 4.58376287 6.85204472 5.55427894 4.58442875 11.00265635 3.15753103 4.58519167 8.23271520 7.96094332 4.57785128 1.30096005 0.75902229 4.57862059 5.46230627 7.95573055 4.58887144 9.61654431 0.76097822 4.58670210 6.86164236 3.93081967 6.86764588 5.45986908 1.54072485 6.87270972 4.06016229 3.94829936 6.86039411 8.23616587 1.55221770 6.91048337 5.46948681 6.36421588 6.84037206 15.15609084 8.75979538 6.87777210 13.75405297 6.36392207 6.84406346 12.38728658 8.75535063 6.87290960 2.68553911 1.54175682 6.87362371 12.37933028 3.94989235 6.87504728 11.00379979 1.54945130 6.87458767 9.62012744 3.94287603 6.90894331 9.61834202 8.74798078 6.87474106 8.24798634 6.36128472 6.87785839 6.85356463 8.75630781 6.87523147 10.99951433 6.34861799 6.87664923 8.27584060 3.58233853 9.43004449 8.18684611 5.51597563 8.97917750 5.55391060 4.75288373 9.46105387 4.77185173 6.08364909 9.41256830 7.58607839 4.81056774 9.36104037 4.71722339 5.15446309 9.14179925 8.52925014 3.45245960 10.87992195 6.33516780 4.59206298 11.49421341 7.78847672 4.73907585 11.28742328 -------------------------------------------------------------------------------------------------------- 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 4619 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227213E+04 (-0.2538243E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14449.339158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010812 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310427 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404807.40969219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72352157 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00072843 eigenvalues EBANDS = 2481.22271108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.21287204 eV energy without entropy = 4227.21214361 energy(sigma->0) = 4227.21262923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4329969E+04 (-0.3926253E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14449.339158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010812 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310427 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404807.40969219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72352157 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00412832 eigenvalues EBANDS = -1848.74980864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.75624779 eV energy without entropy = -102.76037611 energy(sigma->0) = -102.75762390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3223578E+03 (-0.3018134E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14449.339158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010812 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310427 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404807.40969219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72352157 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00691948 eigenvalues EBANDS = -2171.11035358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.11400157 eV energy without entropy = -425.12092105 energy(sigma->0) = -425.11630806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8628669E+01 (-0.8512755E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14449.339158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010812 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310427 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404807.40969219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72352157 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01214836 eigenvalues EBANDS = -2179.74425125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.74267037 eV energy without entropy = -433.75481872 energy(sigma->0) = -433.74671982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.3019518E+00 (-0.3010270E+00) number of electron 674.0000010 magnetization 69.8713560 augmentation part 188.3098675 magnetization 53.6363174 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14449.339158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98403E+01 rms(broyden)= 0.98400E+01 rms(prec ) = 0.99167E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310427 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404807.40969219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72352157 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01187602 eigenvalues EBANDS = -2180.04593068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.04462213 eV energy without entropy = -434.05649815 energy(sigma->0) = -434.04858081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9679 total energy-change (2. order) : 0.4710143E+02 (-0.1089612E+02) number of electron 674.0000010 magnetization 67.3300263 augmentation part 199.5369616 magnetization 50.1071180 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.787022 electrons x Angstroem Tr[quadrupol] -14436.050829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018121 eV added-field ion interaction 1.859040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73086E+01 rms(broyden)= 0.73078E+01 rms(prec ) = 0.78655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 0.8667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49321158 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -403971.44402525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94953986 PAW double counting = 51964.93400552 -50256.74087942 entropy T*S EENTRO = 0.00791264 eigenvalues EBANDS = -2885.30353585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.94319574 eV energy without entropy = -386.95110838 energy(sigma->0) = -386.94583328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11369 total energy-change (2. order) :-0.4034218E+03 (-0.4207799E+02) number of electron 674.0000009 magnetization 65.9462298 augmentation part 181.7152781 magnetization 47.3802832 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.497733 electrons x Angstroem Tr[quadrupol] -14456.010634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.235186 eV added-field ion interaction -112.282780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15625E+02 rms(broyden)= 0.15625E+02 rms(prec ) = 0.20600E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5613 1.0008 0.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1240.13432686 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404796.15016046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.01623153 PAW double counting = 55580.83383782 -53903.10234954 entropy T*S EENTRO = -0.01828849 eigenvalues EBANDS = -2308.23920821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -790.36503531 eV energy without entropy = -790.34674682 energy(sigma->0) = -790.35893915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9919 total energy-change (2. order) : 0.3051122E+03 (-0.8933736E+01) number of electron 674.0000010 magnetization 62.8469536 augmentation part 195.0123195 magnetization 52.0895614 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.050084 electrons x Angstroem Tr[quadrupol] -14453.958758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032259 eV added-field ion interaction 27.544972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87601E+01 rms(broyden)= 0.87598E+01 rms(prec ) = 0.98615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6112 1.3505 0.3296 0.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.16500506 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404611.43394741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.53748213 PAW double counting = 57403.94680619 -55748.32380072 entropy T*S EENTRO = 0.00746530 eigenvalues EBANDS = -2306.31245838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -485.25287265 eV energy without entropy = -485.26033795 energy(sigma->0) = -485.25536109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) : 0.5235901E+02 (-0.7302558E+01) number of electron 674.0000010 magnetization 60.3444532 augmentation part 199.5716042 magnetization 50.0415134 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.115807 electrons x Angstroem Tr[quadrupol] -14431.662558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036424 eV added-field ion interaction -35.927290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64735E+01 rms(broyden)= 0.64733E+01 rms(prec ) = 0.90091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6984 1.7036 0.6452 0.3273 0.1174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.68857843 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -403919.70599704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.58596538 PAW double counting = 60294.54368360 -58670.81458290 entropy T*S EENTRO = 0.00090655 eigenvalues EBANDS = -2856.35299124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.89386204 eV energy without entropy = -432.89476859 energy(sigma->0) = -432.89416422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.6498081E+02 (-0.3115053E+01) number of electron 674.0000010 magnetization 58.0737508 augmentation part 200.8032482 magnetization 40.8155533 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.712747 electrons x Angstroem Tr[quadrupol] -14459.128307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014862 eV added-field ion interaction -22.949359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25843E+01 rms(broyden)= 0.25836E+01 rms(prec ) = 0.28035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7091 2.0347 0.5182 0.5182 0.3577 0.1168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.68807120 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404533.58971566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64135339 PAW double counting = 60746.89155892 -59120.46100990 entropy T*S EENTRO = -0.02007366 eigenvalues EBANDS = -2197.22380945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.91304997 eV energy without entropy = -367.89297631 energy(sigma->0) = -367.90635875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9954 total energy-change (2. order) :-0.2689268E+01 (-0.1297782E+01) number of electron 674.0000010 magnetization 56.8646425 augmentation part 201.1189649 magnetization 40.9016762 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.483828 electrons x Angstroem Tr[quadrupol] -14453.501116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006848 eV added-field ion interaction -19.909234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20917E+01 rms(broyden)= 0.20915E+01 rms(prec ) = 0.21676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6737 2.0776 0.5743 0.5743 0.1169 0.3496 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.73621039 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404425.06942137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.44827569 PAW double counting = 61703.93247445 -60086.02528420 entropy T*S EENTRO = -0.01794672 eigenvalues EBANDS = -2299.76720122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.60231780 eV energy without entropy = -370.58437108 energy(sigma->0) = -370.59633556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) :-0.2180383E+00 (-0.3582854E+00) number of electron 674.0000010 magnetization 54.9710013 augmentation part 200.9958429 magnetization 38.0452759 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.020749 electrons x Angstroem Tr[quadrupol] -14454.463293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.915704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13994E+01 rms(broyden)= 0.13992E+01 rms(prec ) = 0.15919E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6952 2.0775 0.7432 0.7432 0.5653 0.1168 0.3102 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56798410 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404435.72996697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.97314573 PAW double counting = 61804.37353906 -60186.04635471 entropy T*S EENTRO = -0.00363603 eigenvalues EBANDS = -2310.11564246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.82035609 eV energy without entropy = -370.81672006 energy(sigma->0) = -370.81914408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.4899102E+01 (-0.1877838E+00) number of electron 674.0000010 magnetization 52.8646052 augmentation part 200.8828820 magnetization 37.3546686 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.225013 electrons x Angstroem Tr[quadrupol] -14450.860494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction 7.245088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14857E+01 rms(broyden)= 0.14856E+01 rms(prec ) = 0.16033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 2.0124 0.9283 0.9283 0.5846 0.1168 0.3414 0.3414 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.89589942 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404373.02860941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.00201509 PAW double counting = 61798.58995148 -60179.40105705 entropy T*S EENTRO = -0.00436512 eigenvalues EBANDS = -2381.93386795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.71945836 eV energy without entropy = -375.71509323 energy(sigma->0) = -375.71800331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) :-0.3440097E+01 (-0.1583462E+00) number of electron 674.0000010 magnetization 50.7062947 augmentation part 200.7712739 magnetization 34.6086202 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.276809 electrons x Angstroem Tr[quadrupol] -14448.072052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002242 eV added-field ion interaction 16.345903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10642E+01 rms(broyden)= 0.10641E+01 rms(prec ) = 0.11713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7007 1.6428 1.6428 0.9668 0.5649 0.5649 0.1168 0.3008 0.3008 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.99595359 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404317.97937546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38768591 PAW double counting = 61751.33631073 -60130.71994998 entropy T*S EENTRO = 0.00320597 eigenvalues EBANDS = -2448.34396171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.15955577 eV energy without entropy = -379.16276175 energy(sigma->0) = -379.16062443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10497 total energy-change (2. order) :-0.4932729E+01 (-0.1375390E+00) number of electron 674.0000010 magnetization 48.7809435 augmentation part 200.5677585 magnetization 33.2077858 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.305572 electrons x Angstroem Tr[quadrupol] -14446.916134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002732 eV added-field ion interaction 9.838968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10558E+01 rms(broyden)= 0.10558E+01 rms(prec ) = 0.12079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 1.7878 1.7878 0.8961 0.5373 0.5373 0.4990 0.1168 0.3213 0.3213 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.48852896 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404317.38353133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48478485 PAW double counting = 61673.61320090 -60051.04904562 entropy T*S EENTRO = 0.00407285 eigenvalues EBANDS = -2446.41087046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09228466 eV energy without entropy = -384.09635751 energy(sigma->0) = -384.09364228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10755 total energy-change (2. order) :-0.2497054E+01 (-0.1112907E+00) number of electron 674.0000010 magnetization 46.3900891 augmentation part 200.3678035 magnetization 31.4115715 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.410794 electrons x Angstroem Tr[quadrupol] -14446.974352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004937 eV added-field ion interaction 8.324294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87940E+00 rms(broyden)= 0.87938E+00 rms(prec ) = 0.94946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 1.8469 1.8469 0.8915 0.8915 0.6039 0.6039 0.1168 0.3194 0.3194 0.2607 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.97164982 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404334.11522463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.10561496 PAW double counting = 61673.68057968 -60050.59747403 entropy T*S EENTRO = -0.00152603 eigenvalues EBANDS = -2429.79353375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.58933879 eV energy without entropy = -386.58781276 energy(sigma->0) = -386.58883012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10927 total energy-change (2. order) :-0.3671353E+01 (-0.8777209E-01) number of electron 674.0000010 magnetization 44.2291390 augmentation part 200.3011872 magnetization 29.8327827 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.538950 electrons x Angstroem Tr[quadrupol] -14446.893028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008498 eV added-field ion interaction 7.705193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62023E+00 rms(broyden)= 0.62019E+00 rms(prec ) = 0.63583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 1.9851 1.9851 0.9492 0.9492 0.6165 0.6165 0.4780 0.1168 0.3192 0.3192 0.2496 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.34898758 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404339.89423803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.22240421 PAW double counting = 61700.62173111 -60077.89885310 entropy T*S EENTRO = -0.01161795 eigenvalues EBANDS = -2423.80968051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.26069151 eV energy without entropy = -390.24907356 energy(sigma->0) = -390.25681886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10875 total energy-change (2. order) :-0.3749788E+01 (-0.6022224E-01) number of electron 674.0000010 magnetization 41.4444464 augmentation part 200.3133346 magnetization 27.8348270 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.531075 electrons x Angstroem Tr[quadrupol] -14446.955675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008251 eV added-field ion interaction 21.853419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62080E+00 rms(broyden)= 0.62079E+00 rms(prec ) = 0.64069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7413 2.1439 2.1439 0.9936 0.9936 0.6130 0.6130 0.5757 0.1168 0.3864 0.3117 0.3117 0.2336 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.49746032 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404328.28361757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.33798057 PAW double counting = 61676.55218435 -60053.95679066 entropy T*S EENTRO = -0.01555186 eigenvalues EBANDS = -2450.30271957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.01047923 eV energy without entropy = -393.99492737 energy(sigma->0) = -394.00529528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.3140070E+01 (-0.7994618E-01) number of electron 674.0000010 magnetization 36.8846881 augmentation part 200.3117604 magnetization 24.3495216 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.501654 electrons x Angstroem Tr[quadrupol] -14446.867741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007362 eV added-field ion interaction 23.636278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60733E+00 rms(broyden)= 0.60732E+00 rms(prec ) = 0.63730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 2.7673 2.3644 1.2349 1.2349 0.6157 0.6157 0.5844 0.5844 0.1168 0.3164 0.3164 0.2516 0.2213 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.28120780 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404323.67273573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.19256719 PAW double counting = 61612.37437043 -59989.48603173 entropy T*S EENTRO = -0.01793148 eigenvalues EBANDS = -2457.98257059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.15054893 eV energy without entropy = -397.13261745 energy(sigma->0) = -397.14457177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12491 total energy-change (2. order) :-0.4428687E+01 (-0.1729666E+00) number of electron 674.0000010 magnetization 31.8334461 augmentation part 200.2476717 magnetization 20.9110813 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.454490 electrons x Angstroem Tr[quadrupol] -14447.202451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006043 eV added-field ion interaction 20.058029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53702E+00 rms(broyden)= 0.53701E+00 rms(prec ) = 0.55531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 3.9379 2.1436 1.3633 1.3633 0.6405 0.6405 0.5852 0.5852 0.1168 0.3217 0.3217 0.3226 0.2560 0.2011 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.70427803 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404333.04118788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.10521483 PAW double counting = 61502.93680226 -59879.35338623 entropy T*S EENTRO = -0.01696005 eigenvalues EBANDS = -2447.07457208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.57923594 eV energy without entropy = -401.56227590 energy(sigma->0) = -401.57358260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12443 total energy-change (2. order) :-0.4441472E+01 (-0.1635910E+00) number of electron 674.0000010 magnetization 26.1266151 augmentation part 200.0706879 magnetization 16.7777926 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.395611 electrons x Angstroem Tr[quadrupol] -14448.115659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004579 eV added-field ion interaction 16.279139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41547E+00 rms(broyden)= 0.41546E+00 rms(prec ) = 0.42178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 5.2691 2.1032 1.5506 1.5506 0.7110 0.7110 0.6127 0.6127 0.6037 0.1168 0.3184 0.3184 0.3239 0.2471 0.1981 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.92685258 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404351.37194729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66212754 PAW double counting = 61415.93757975 -59791.89496993 entropy T*S EENTRO = -0.01270837 eigenvalues EBANDS = -2426.42821749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.02070802 eV energy without entropy = -406.00799966 energy(sigma->0) = -406.01647190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12824 total energy-change (2. order) :-0.3963390E+01 (-0.1784421E+00) number of electron 674.0000010 magnetization 22.7106593 augmentation part 199.9495859 magnetization 16.0743035 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.255552 electrons x Angstroem Tr[quadrupol] -14449.269093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001911 eV added-field ion interaction 9.753339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62355E+00 rms(broyden)= 0.62353E+00 rms(prec ) = 0.67476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 5.9363 2.1963 1.5860 1.5860 0.7522 0.7522 0.6051 0.6051 0.6031 0.1168 0.3197 0.3197 0.3329 0.2463 0.2043 0.1969 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.40372135 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404362.74739126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44534453 PAW double counting = 61344.76319006 -59720.99874192 entropy T*S EENTRO = -0.03046408 eigenvalues EBANDS = -2408.98033186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98409799 eV energy without entropy = -409.95363391 energy(sigma->0) = -409.97394330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11460 total energy-change (2. order) :-0.8712895E+00 (-0.4698887E-01) number of electron 674.0000010 magnetization 22.7536914 augmentation part 199.9165802 magnetization 17.7298499 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.130818 electrons x Angstroem Tr[quadrupol] -14450.257182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction 4.602471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61522E+00 rms(broyden)= 0.61521E+00 rms(prec ) = 0.67129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 5.8207 2.1579 1.5862 1.5862 0.7444 0.7444 0.6108 0.6108 0.6115 0.3195 0.3195 0.3325 0.1168 0.2468 0.2098 0.1981 0.1981 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.25426309 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404374.14786758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75387894 PAW double counting = 61271.91580277 -59648.04489926 entropy T*S EENTRO = -0.02735301 eigenvalues EBANDS = -2392.71978765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85538753 eV energy without entropy = -410.82803452 energy(sigma->0) = -410.84626986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) : 0.2418850E+00 (-0.2261655E-02) number of electron 674.0000010 magnetization 22.6158268 augmentation part 199.9180715 magnetization 17.5732744 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.132952 electrons x Angstroem Tr[quadrupol] -14450.226353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction 4.677520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61382E+00 rms(broyden)= 0.61382E+00 rms(prec ) = 0.67041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 5.8894 2.1887 1.5818 1.5818 0.7425 0.7425 0.6119 0.6119 0.6168 0.2160 0.3197 0.3197 0.3325 0.1168 0.2469 0.2041 0.1973 0.1776 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.32929578 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404373.91879475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99486658 PAW double counting = 61273.10602405 -59649.24963411 entropy T*S EENTRO = -0.02760409 eigenvalues EBANDS = -2393.00823115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61350249 eV energy without entropy = -410.58589840 energy(sigma->0) = -410.60430113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) : 0.8790381E-01 (-0.9757274E-03) number of electron 674.0000010 magnetization 23.0991712 augmentation part 199.9150731 magnetization 18.1614606 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.126690 electrons x Angstroem Tr[quadrupol] -14450.259875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction 4.457220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63168E+00 rms(broyden)= 0.63168E+00 rms(prec ) = 0.69099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 5.9267 2.0426 1.6096 1.6096 0.5135 0.5135 0.7363 0.7363 0.6144 0.6144 0.6555 0.1168 0.3510 0.3191 0.3191 0.2523 0.2523 0.2333 0.1982 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.10904337 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404374.06883889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07874959 PAW double counting = 61261.48592255 -59637.57801346 entropy T*S EENTRO = -0.02694642 eigenvalues EBANDS = -2392.68609060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52559868 eV energy without entropy = -410.49865226 energy(sigma->0) = -410.51661654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11038 total energy-change (2. order) : 0.1576206E+00 (-0.2277279E-02) number of electron 674.0000010 magnetization 23.0184055 augmentation part 199.9420801 magnetization 17.7012388 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.149967 electrons x Angstroem Tr[quadrupol] -14449.921253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000658 eV added-field ion interaction 5.276169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63041E+00 rms(broyden)= 0.63041E+00 rms(prec ) = 0.70225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 6.1178 2.0257 1.6106 1.6106 0.7177 0.7177 0.7424 0.7424 0.6650 0.6084 0.6084 0.1168 0.3398 0.3228 0.3228 0.2779 0.2779 0.2466 0.2274 0.1985 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.92780354 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404368.72342281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23821386 PAW double counting = 61307.55260001 -59683.90614739 entropy T*S EENTRO = -0.02755135 eigenvalues EBANDS = -2398.59004915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.36797810 eV energy without entropy = -410.34042675 energy(sigma->0) = -410.35879431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11679 total energy-change (2. order) : 0.8560506E-01 (-0.2977296E-02) number of electron 674.0000010 magnetization 22.3842261 augmentation part 199.9588620 magnetization 16.8907915 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.137869 electrons x Angstroem Tr[quadrupol] -14449.899867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction 4.850529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58259E+00 rms(broyden)= 0.58259E+00 rms(prec ) = 0.65027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 6.3709 2.0130 1.6231 1.6231 0.8746 0.8746 0.7479 0.7479 0.6056 0.6056 0.6497 0.3709 0.3709 0.1168 0.3198 0.3198 0.3296 0.2467 0.2333 0.1982 0.2024 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.50226547 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404368.58210087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34153120 PAW double counting = 61334.20205516 -59710.61038703 entropy T*S EENTRO = -0.02885090 eigenvalues EBANDS = -2398.26746125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28237303 eV energy without entropy = -410.25352213 energy(sigma->0) = -410.27275607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12593 total energy-change (2. order) :-0.6290639E-01 (-0.5116666E-02) number of electron 674.0000010 magnetization 20.7339878 augmentation part 199.9661627 magnetization 15.3381149 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.106415 electrons x Angstroem Tr[quadrupol] -14450.136470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction 3.743892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55057E+00 rms(broyden)= 0.55057E+00 rms(prec ) = 0.60539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 6.7181 1.9088 1.6861 1.6861 1.0374 1.0374 0.6938 0.6938 0.6524 0.6524 0.6247 0.5425 0.5425 0.1168 0.3183 0.3183 0.3365 0.2504 0.2504 0.2187 0.1983 0.2017 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.39585276 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404372.23394924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31666659 PAW double counting = 61356.63115642 -59733.06635796 entropy T*S EENTRO = -0.02854217 eigenvalues EBANDS = -2393.52068100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34527943 eV energy without entropy = -410.31673726 energy(sigma->0) = -410.33576537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14793 total energy-change (2. order) : 0.6206521E+00 (-0.1748488E-01) number of electron 674.0000010 magnetization 20.4757110 augmentation part 199.9935115 magnetization 15.5615127 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.047224 electrons x Angstroem Tr[quadrupol] -14450.626186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 1.379641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60357E+00 rms(broyden)= 0.60356E+00 rms(prec ) = 0.64374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8724 6.6969 1.9405 1.6690 1.6690 0.9881 0.9881 0.7380 0.7380 0.6279 0.6279 0.6229 0.5293 0.5293 0.3181 0.3181 0.3352 0.1168 0.2543 0.2500 0.2214 0.1984 0.2016 0.1899 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03186811 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404378.00017418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97970243 PAW double counting = 61423.48326404 -59800.24152891 entropy T*S EENTRO = -0.02655741 eigenvalues EBANDS = -2385.11177657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.72462731 eV energy without entropy = -409.69806990 energy(sigma->0) = -409.71577484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) : 0.1247079E+00 (-0.4785209E-03) number of electron 674.0000010 magnetization 24.5904467 augmentation part 199.9949089 magnetization 19.7881884 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.038345 electrons x Angstroem Tr[quadrupol] -14450.654882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 1.005829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62047E+00 rms(broyden)= 0.62047E+00 rms(prec ) = 0.66168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9736 6.9910 2.7503 1.9453 1.6946 1.6946 0.8818 0.8818 0.8996 0.8996 0.6499 0.6499 0.5820 0.5820 0.5742 0.1168 0.3470 0.3172 0.3172 0.2810 0.2526 0.2393 0.2282 0.1983 0.2014 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65807850 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404378.34276714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10409604 PAW double counting = 61432.07720086 -59808.89351686 entropy T*S EENTRO = -0.02567796 eigenvalues EBANDS = -2384.33790807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59991943 eV energy without entropy = -409.57424147 energy(sigma->0) = -409.59136011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16893 total energy-change (2. order) :-0.8605599E+00 (-0.3037515E-01) number of electron 674.0000010 magnetization 28.7112159 augmentation part 199.9672271 magnetization 21.7739442 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.128729 electrons x Angstroem Tr[quadrupol] -14449.900677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000485 eV added-field ion interaction 3.760803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49557E+00 rms(broyden)= 0.49556E+00 rms(prec ) = 0.53834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0830 7.4587 5.3175 1.8370 1.8181 1.8181 0.9010 0.9010 0.9727 0.9727 0.6847 0.6847 0.5867 0.5867 0.5631 0.4117 0.1168 0.3157 0.3157 0.3219 0.2906 0.2488 0.2488 0.2201 0.1983 0.2014 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.41261121 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404370.63985873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.40343977 PAW double counting = 61368.55818362 -59745.11981169 entropy T*S EENTRO = -0.02715720 eigenvalues EBANDS = -2395.20846149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.46047934 eV energy without entropy = -410.43332214 energy(sigma->0) = -410.45142694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16438 total energy-change (2. order) : 0.3653507E+00 (-0.2038278E-01) number of electron 674.0000010 magnetization 31.3850321 augmentation part 199.9816565 magnetization 22.4262087 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.186878 electrons x Angstroem Tr[quadrupol] -14449.142920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001022 eV added-field ion interaction 4.902042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54675E+00 rms(broyden)= 0.54674E+00 rms(prec ) = 0.59143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0957 7.3372 6.5592 1.8625 1.8625 1.7593 0.9072 0.9072 0.9967 0.9967 0.6816 0.6816 0.5882 0.5882 0.5562 0.4362 0.1168 0.3149 0.3149 0.3165 0.2853 0.2726 0.2501 0.1983 0.2015 0.2134 0.2134 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.55331322 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404359.98344672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05586529 PAW double counting = 61371.58912026 -59748.36080847 entropy T*S EENTRO = -0.00843523 eigenvalues EBANDS = -2407.10131218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09512865 eV energy without entropy = -410.08669342 energy(sigma->0) = -410.09231691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14573 total energy-change (2. order) : 0.5870750E+00 (-0.5867458E-02) number of electron 674.0000010 magnetization 30.7859473 augmentation part 199.9913462 magnetization 21.0822594 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.210125 electrons x Angstroem Tr[quadrupol] -14448.637993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001292 eV added-field ion interaction 4.884905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62809E+00 rms(broyden)= 0.62809E+00 rms(prec ) = 0.66199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0460 7.6017 5.7246 1.8613 1.8212 1.8212 0.9019 0.9019 0.9932 0.9932 0.6837 0.6837 0.5879 0.5879 0.5568 0.2290 0.4527 0.1168 0.3157 0.3157 0.3250 0.2881 0.2685 0.2495 0.2209 0.2209 0.1983 0.2014 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.53590536 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404352.24696480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.81714161 PAW double counting = 61373.45155221 -59750.29910211 entropy T*S EENTRO = -0.00539750 eigenvalues EBANDS = -2414.92176359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.50805363 eV energy without entropy = -409.50265613 energy(sigma->0) = -409.50625447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10403 total energy-change (2. order) :-0.2291253E+00 (-0.2839115E-03) number of electron 674.0000010 magnetization 21.1360607 augmentation part 199.9862119 magnetization 11.5739329 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.199677 electrons x Angstroem Tr[quadrupol] -14448.782639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001166 eV added-field ion interaction 4.642012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60731E+00 rms(broyden)= 0.60731E+00 rms(prec ) = 0.64294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 10.0357 2.3093 2.3093 2.1235 1.7738 1.7738 0.9057 0.9057 0.9935 0.9935 0.6787 0.6787 0.5874 0.5874 0.5409 0.5409 0.1168 0.3174 0.3174 0.3305 0.3305 0.2958 0.2501 0.2328 0.2313 0.1984 0.2012 0.2042 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.29313852 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404354.53689913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55848111 PAW double counting = 61369.94829258 -59746.76264202 entropy T*S EENTRO = -0.00588001 eigenvalues EBANDS = -2412.39224518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73717895 eV energy without entropy = -409.73129893 energy(sigma->0) = -409.73521894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17359 total energy-change (2. order) :-0.1826536E+01 (-0.4634572E-01) number of electron 674.0000010 magnetization 11.6027697 augmentation part 199.8981751 magnetization 5.9472184 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.057410 electrons x Angstroem Tr[quadrupol] -14451.996317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -0.478188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50888E+00 rms(broyden)= 0.50885E+00 rms(prec ) = 0.53359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2119 13.6031 2.8234 2.8234 2.1181 1.8234 1.8234 0.9212 0.9212 1.0349 1.0349 0.6978 0.6978 0.5844 0.5844 0.5878 0.5878 0.5197 0.1168 0.3166 0.3166 0.3442 0.3079 0.2941 0.2489 0.2392 0.2242 0.2014 0.1984 0.1965 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17400816 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404397.71069561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38499235 PAW double counting = 61258.89291971 -59635.14810808 entropy T*S EENTRO = -0.03235338 eigenvalues EBANDS = -2364.28505322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56371488 eV energy without entropy = -411.53136150 energy(sigma->0) = -411.55293042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17612 total energy-change (2. order) :-0.1074962E+01 (-0.4219574E-01) number of electron 674.0000010 magnetization 5.1846293 augmentation part 199.8329669 magnetization 3.5916396 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.225284 electrons x Angstroem Tr[quadrupol] -14455.108503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001485 eV added-field ion interaction -11.958987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57830E+00 rms(broyden)= 0.57827E+00 rms(prec ) = 0.58862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 14.8243 2.8994 2.8994 2.0785 1.8325 1.8325 0.9238 0.9238 1.0413 1.0413 0.7037 0.7037 0.5836 0.5836 0.6025 0.6025 0.5149 0.1168 0.3163 0.3163 0.3422 0.3069 0.3001 0.2487 0.2362 0.2257 0.2014 0.1986 0.1965 0.1651 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.69182077 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404437.29444002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17935137 PAW double counting = 61126.23069594 -59502.37410822 entropy T*S EENTRO = 0.01009998 eigenvalues EBANDS = -2313.24267183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63867682 eV energy without entropy = -412.64877680 energy(sigma->0) = -412.64204348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16303 total energy-change (2. order) :-0.3886587E+00 (-0.1316242E-01) number of electron 674.0000010 magnetization 4.9320203 augmentation part 199.8490145 magnetization 4.1875786 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.378507 electrons x Angstroem Tr[quadrupol] -14457.242097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004191 eV added-field ion interaction -11.058028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41020E+00 rms(broyden)= 0.41019E+00 rms(prec ) = 0.42053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 14.8264 2.8994 2.8994 2.0750 1.8321 1.8321 0.9238 0.9238 1.0422 1.0422 0.7008 0.7008 0.5833 0.5833 0.6047 0.6047 0.5150 0.3163 0.3163 0.3422 0.1168 0.3071 0.2993 0.2487 0.2371 0.2251 0.2014 0.1985 0.1964 0.1652 0.0736 0.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.59007283 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404454.82451003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68685479 PAW double counting = 61057.68779234 -59433.98636154 entropy T*S EENTRO = 0.00733440 eigenvalues EBANDS = -2296.34909347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.02733550 eV energy without entropy = -413.03466990 energy(sigma->0) = -413.02978030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) : 0.1232143E-01 (-0.2517357E-03) number of electron 674.0000010 magnetization 5.1541043 augmentation part 199.8536193 magnetization 4.4668206 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.392914 electrons x Angstroem Tr[quadrupol] -14457.412785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004517 eV added-field ion interaction -6.789667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38710E+00 rms(broyden)= 0.38710E+00 rms(prec ) = 0.39715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 15.0785 2.9513 2.9513 2.0257 1.8556 1.8556 0.9247 0.9247 1.0411 1.0411 0.5380 0.5380 0.6870 0.6870 0.5827 0.5827 0.6000 0.6000 0.5212 0.1168 0.3446 0.3166 0.3166 0.3141 0.2953 0.2486 0.2359 0.2359 0.2216 0.1652 0.2014 0.1983 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.85810905 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404453.29199172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68865488 PAW double counting = 61065.37475867 -59441.74310008 entropy T*S EENTRO = 0.00583291 eigenvalues EBANDS = -2302.06785296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.01501407 eV energy without entropy = -413.02084698 energy(sigma->0) = -413.01695837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12067 total energy-change (2. order) :-0.1161166E+00 (-0.9069451E-03) number of electron 674.0000010 magnetization 4.0979401 augmentation part 199.8691020 magnetization 3.4087071 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.380817 electrons x Angstroem Tr[quadrupol] -14457.352213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004243 eV added-field ion interaction -4.308196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37263E+00 rms(broyden)= 0.37263E+00 rms(prec ) = 0.38428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 17.9377 3.0134 3.0134 2.2154 2.2154 1.5556 1.2395 1.2395 0.9262 0.9262 0.9277 0.9277 0.7095 0.7095 0.5858 0.5858 0.5451 0.5451 0.5157 0.1168 0.3653 0.3170 0.3170 0.3356 0.3018 0.2776 0.2490 0.2414 0.2236 0.2014 0.1983 0.1960 0.1652 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.33985411 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404446.92134199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55032685 PAW double counting = 61090.32692808 -59466.88410858 entropy T*S EENTRO = 0.00664231 eigenvalues EBANDS = -2310.71000665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13113069 eV energy without entropy = -413.13777300 energy(sigma->0) = -413.13334479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15865 total energy-change (2. order) :-0.5425150E-01 (-0.6112447E-02) number of electron 674.0000010 magnetization 3.6333731 augmentation part 199.9866951 magnetization 3.1978701 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.319927 electrons x Angstroem Tr[quadrupol] -14456.775122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002994 eV added-field ion interaction -16.028428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33500E+00 rms(broyden)= 0.33500E+00 rms(prec ) = 0.36224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 19.1560 2.9849 2.9849 2.3932 2.3932 1.3274 1.3274 1.3730 0.9263 0.9263 0.9780 0.9780 0.7228 0.7228 0.5859 0.5859 0.5419 0.5419 0.4486 0.4486 0.1168 0.3600 0.3170 0.3170 0.3275 0.2995 0.2728 0.2495 0.2415 0.2234 0.2014 0.1983 0.1961 0.1652 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.62087031 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404420.83603583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21802764 PAW double counting = 61157.94791762 -59535.60171415 entropy T*S EENTRO = 0.00355924 eigenvalues EBANDS = -2323.69858220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.18538218 eV energy without entropy = -413.18894142 energy(sigma->0) = -413.18656859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13988 total energy-change (2. order) :-0.2805882E-01 (-0.1984622E-02) number of electron 674.0000010 magnetization 2.5426243 augmentation part 200.0368044 magnetization 2.1935726 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.301853 electrons x Angstroem Tr[quadrupol] -14456.160688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002666 eV added-field ion interaction -20.526642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28260E+00 rms(broyden)= 0.28260E+00 rms(prec ) = 0.29329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 20.7008 2.8917 2.8917 2.5259 2.5259 1.3399 1.3399 1.3568 0.9263 0.9263 1.0854 1.0854 0.7626 0.7626 0.5882 0.5882 0.5856 0.5856 0.4710 0.4710 0.4248 0.1168 0.3170 0.3170 0.3359 0.3108 0.2880 0.2516 0.2516 0.2406 0.2235 0.2014 0.1983 0.1958 0.1652 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.12298450 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404404.04073912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03016734 PAW double counting = 61190.00458563 -59568.12194112 entropy T*S EENTRO = 0.00264787 eigenvalues EBANDS = -2335.37172128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21344101 eV energy without entropy = -413.21608887 energy(sigma->0) = -413.21432363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13708 total energy-change (2. order) :-0.4061546E+00 (-0.1777117E-02) number of electron 674.0000010 magnetization 0.8563142 augmentation part 200.0706510 magnetization 0.6737636 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.309662 electrons x Angstroem Tr[quadrupol] -14455.509043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002805 eV added-field ion interaction -22.905524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22331E+00 rms(broyden)= 0.22331E+00 rms(prec ) = 0.23590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 22.0827 2.7822 2.7822 2.5534 2.5534 1.5876 1.3258 1.3258 0.9262 0.9262 1.1301 1.1301 0.7718 0.7718 0.5881 0.5881 0.6157 0.6157 0.5244 0.4827 0.4827 0.1168 0.3735 0.3169 0.3169 0.3372 0.3006 0.2860 0.2482 0.2420 0.2420 0.2232 0.2014 0.1983 0.1958 0.1652 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.74396352 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404382.83806998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49849740 PAW double counting = 61211.83410205 -59590.15034787 entropy T*S EENTRO = -0.00037044 eigenvalues EBANDS = -2353.86794546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61959560 eV energy without entropy = -413.61922516 energy(sigma->0) = -413.61947212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13043 total energy-change (2. order) :-0.4212370E+00 (-0.1386845E-02) number of electron 674.0000010 magnetization 0.9320298 augmentation part 200.0738266 magnetization 1.0677033 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.305979 electrons x Angstroem Tr[quadrupol] -14455.620997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002739 eV added-field ion interaction -22.633054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18091E+00 rms(broyden)= 0.18091E+00 rms(prec ) = 0.19034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 22.2096 2.7771 2.7771 2.6554 2.6554 1.6925 1.3815 1.3815 0.9261 0.9261 1.0597 1.0597 0.8297 0.8297 0.6712 0.6712 0.5865 0.5865 0.5360 0.5360 0.4521 0.4521 0.1168 0.3168 0.3168 0.3316 0.3316 0.3092 0.2774 0.2494 0.2433 0.2377 0.2234 0.2014 0.1983 0.1958 0.1652 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.01649937 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404376.95857441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04226868 PAW double counting = 61202.94338145 -59581.07970681 entropy T*S EENTRO = 0.00015172 eigenvalues EBANDS = -2360.16542774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04083257 eV energy without entropy = -414.04098429 energy(sigma->0) = -414.04088314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13771 total energy-change (2. order) :-0.4879940E+00 (-0.1964296E-02) number of electron 674.0000010 magnetization 1.5223331 augmentation part 200.0994242 magnetization 1.6072142 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.249833 electrons x Angstroem Tr[quadrupol] -14454.876611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001826 eV added-field ion interaction -17.734569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12176E+00 rms(broyden)= 0.12176E+00 rms(prec ) = 0.14248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 22.3003 2.7738 2.7738 2.8698 2.8698 1.7320 1.3808 1.3808 0.9261 0.9261 0.9897 0.9897 0.9807 0.9807 0.7187 0.7187 0.5838 0.5838 0.5830 0.5830 0.4373 0.4373 0.4276 0.1168 0.3168 0.3168 0.3539 0.3375 0.2999 0.2817 0.2485 0.2404 0.2404 0.2233 0.2014 0.1983 0.1958 0.1652 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.91589725 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404352.29330647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47429824 PAW double counting = 61242.96332576 -59621.19796854 entropy T*S EENTRO = -0.00039428 eigenvalues EBANDS = -2389.55125369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52882654 eV energy without entropy = -414.52843226 energy(sigma->0) = -414.52869511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13676 total energy-change (2. order) :-0.1589612E+00 (-0.1724760E-02) number of electron 674.0000010 magnetization 1.3273418 augmentation part 200.1325108 magnetization 1.2509699 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.184909 electrons x Angstroem Tr[quadrupol] -14453.734588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001000 eV added-field ion interaction -12.574199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75823E-01 rms(broyden)= 0.75819E-01 rms(prec ) = 0.86577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 22.8376 3.0348 3.0348 2.7657 2.7657 1.9465 1.3303 1.3303 0.9261 0.9261 1.2513 1.0475 1.0475 0.8649 0.7401 0.7401 0.5834 0.5834 0.5877 0.5877 0.4621 0.4621 0.4627 0.1168 0.3732 0.3168 0.3168 0.3419 0.2975 0.2975 0.2751 0.2489 0.2411 0.2396 0.2233 0.2014 0.1983 0.1958 0.1652 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.07709366 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404319.21219340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19425042 PAW double counting = 61284.21524139 -59662.62055342 entropy T*S EENTRO = -0.00111343 eigenvalues EBANDS = -2427.50108815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68778774 eV energy without entropy = -414.68667431 energy(sigma->0) = -414.68741660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12488 total energy-change (2. order) :-0.1153046E+00 (-0.9495981E-03) number of electron 674.0000010 magnetization 0.8695052 augmentation part 200.1573506 magnetization 0.7864217 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.131292 electrons x Angstroem Tr[quadrupol] -14452.763584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000504 eV added-field ion interaction -8.144680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66220E-01 rms(broyden)= 0.66217E-01 rms(prec ) = 0.73002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 23.0885 3.0303 3.0303 2.7630 2.7630 2.2693 1.3488 1.3488 0.9261 0.9261 1.1758 1.0467 1.0467 1.0346 0.7344 0.7344 0.6398 0.6398 0.5888 0.5888 0.5127 0.5127 0.4621 0.4621 0.1168 0.3168 0.3168 0.3434 0.3434 0.3042 0.2780 0.2712 0.2483 0.2401 0.2401 0.2233 0.2014 0.1983 0.1958 0.1652 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.50710825 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404289.57084318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97566334 PAW double counting = 61298.07851121 -59676.50890756 entropy T*S EENTRO = -0.00141697 eigenvalues EBANDS = -2461.44378263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80309236 eV energy without entropy = -414.80167539 energy(sigma->0) = -414.80262003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.1145763E+00 (-0.4589213E-03) number of electron 674.0000010 magnetization 0.6835642 augmentation part 200.1630270 magnetization 0.6625809 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.096346 electrons x Angstroem Tr[quadrupol] -14452.145505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction -5.689350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55683E-01 rms(broyden)= 0.55682E-01 rms(prec ) = 0.68603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 23.1648 4.0521 2.7633 2.7633 2.7913 2.7913 0.9261 0.9261 1.4213 1.2930 1.2930 1.0897 1.0897 1.0796 0.7471 0.7471 0.7147 0.7147 0.5856 0.5856 0.5731 0.5731 0.4562 0.4562 0.1168 0.3742 0.3168 0.3168 0.3394 0.3285 0.3011 0.2806 0.2524 0.2487 0.2397 0.2397 0.2233 0.2014 0.1983 0.1958 0.1652 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.96267079 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404272.30663828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81590267 PAW double counting = 61285.31873885 -59663.63369500 entropy T*S EENTRO = -0.00130021 eigenvalues EBANDS = -2481.23392270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91766870 eV energy without entropy = -414.91636849 energy(sigma->0) = -414.91723530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13520 total energy-change (2. order) :-0.1357750E+00 (-0.2151830E-02) number of electron 674.0000010 magnetization 0.4763600 augmentation part 200.1876636 magnetization 0.4244860 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.006324 electrons x Angstroem Tr[quadrupol] -14450.113273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.335721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37821E-01 rms(broyden)= 0.37815E-01 rms(prec ) = 0.40050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 23.3384 5.6627 2.7687 2.7687 2.6820 2.6820 1.6146 1.3079 1.3079 0.9261 0.9261 1.0418 1.0418 1.0491 1.0491 0.7300 0.7300 0.6936 0.5859 0.5859 0.6259 0.6259 0.5142 0.4557 0.4557 0.1168 0.3168 0.3168 0.3510 0.3510 0.3133 0.3009 0.2807 0.2497 0.2477 0.2398 0.2398 0.2233 0.2014 0.1983 0.1958 0.1652 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98801234 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404222.48044760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55634498 PAW double counting = 61291.46940178 -59669.73156524 entropy T*S EENTRO = -0.00154420 eigenvalues EBANDS = -2537.01422089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05344365 eV energy without entropy = -415.05189945 energy(sigma->0) = -415.05292892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11809 total energy-change (2. order) :-0.6730060E-01 (-0.5238019E-03) number of electron 674.0000010 magnetization 0.2159737 augmentation part 200.1932066 magnetization 0.1782989 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.045192 electrons x Angstroem Tr[quadrupol] -14449.185254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction 2.129291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43583E-01 rms(broyden)= 0.43581E-01 rms(prec ) = 0.47127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 23.4706 6.5461 2.7711 2.7711 2.6724 2.6724 1.7896 1.3236 1.3236 0.9261 0.9261 1.1554 1.1554 1.0271 1.0271 0.7375 0.7375 0.6785 0.6542 0.6542 0.5859 0.5859 0.5388 0.4511 0.4511 0.1168 0.3587 0.3587 0.3168 0.3168 0.3365 0.3008 0.3008 0.2790 0.2499 0.2471 0.2396 0.2396 0.2233 0.2014 0.1983 0.1958 0.1652 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78152332 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404201.78326422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44402660 PAW double counting = 61301.08255410 -59679.38613567 entropy T*S EENTRO = -0.00169281 eigenvalues EBANDS = -2559.41833076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12074425 eV energy without entropy = -415.11905144 energy(sigma->0) = -415.12017998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11283 total energy-change (2. order) :-0.5201892E-01 (-0.3463050E-03) number of electron 674.0000010 magnetization -0.1816225 augmentation part 200.1923276 magnetization -0.1823671 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.065187 electrons x Angstroem Tr[quadrupol] -14448.582649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction 2.682394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37709E-01 rms(broyden)= 0.37708E-01 rms(prec ) = 0.41515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 23.8934 4.3209 2.4416 2.4416 2.6611 2.0876 1.0262 1.0262 1.2799 1.2799 1.3260 0.8692 0.8692 0.9016 0.9016 0.6769 0.6769 0.6455 0.5840 0.5840 0.5254 0.5254 0.1289 0.3659 0.3439 0.1653 0.1694 0.3165 0.3026 0.2902 0.1961 0.2014 0.1982 0.2760 0.2727 0.2234 0.2397 0.2397 0.2450 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.33456214 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404190.26534346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37294783 PAW double counting = 61306.17058861 -59684.50874102 entropy T*S EENTRO = -0.00165180 eigenvalues EBANDS = -2571.43570065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.17276317 eV energy without entropy = -415.17111137 energy(sigma->0) = -415.17221257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12100 total energy-change (2. order) : 0.2565101E-01 (-0.5263604E-03) number of electron 674.0000010 magnetization -0.0039728 augmentation part 200.1785097 magnetization 0.0916395 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.022538 electrons x Angstroem Tr[quadrupol] -14449.047221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.927429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32091E-01 rms(broyden)= 0.32088E-01 rms(prec ) = 0.33019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 23.7540 5.1294 2.4267 2.4267 2.6638 2.1695 1.0368 1.0368 1.5321 1.2860 1.2860 1.0485 0.8690 0.8690 0.8147 0.6863 0.6863 0.7064 0.5827 0.5827 0.5319 0.5319 0.1287 0.3908 0.3537 0.3427 0.1653 0.1694 0.3184 0.3020 0.2900 0.2784 0.1961 0.2014 0.1982 0.2232 0.2579 0.2396 0.2396 0.2436 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57970631 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404204.46468673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43823994 PAW double counting = 61285.17048148 -59663.46656442 entropy T*S EENTRO = -0.00100832 eigenvalues EBANDS = -2555.56385560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14711216 eV energy without entropy = -415.14610384 energy(sigma->0) = -415.14677606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.5831602E-01 (-0.2813822E-03) number of electron 674.0000010 magnetization 0.1107875 augmentation part 200.1724279 magnetization 0.1533559 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.040024 electrons x Angstroem Tr[quadrupol] -14448.490184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 1.646971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21742E-01 rms(broyden)= 0.21742E-01 rms(prec ) = 0.23008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 23.6569 6.7348 2.4213 2.4213 2.6306 2.2207 1.8919 1.0385 1.0385 1.2973 1.2973 1.1718 0.8703 0.8703 0.8229 0.8229 0.6693 0.6693 0.5931 0.5931 0.6237 0.5271 0.5271 0.1293 0.3669 0.3467 0.1654 0.3337 0.1694 0.3050 0.3050 0.2898 0.1961 0.2014 0.1981 0.2762 0.2232 0.2574 0.2394 0.2415 0.2415 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29921657 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404195.63389648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38013623 PAW double counting = 61291.62127720 -59669.92885147 entropy T*S EENTRO = -0.00121801 eigenvalues EBANDS = -2565.10266739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20542818 eV energy without entropy = -415.20421017 energy(sigma->0) = -415.20502218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11126 total energy-change (2. order) :-0.6209165E-01 (-0.1532053E-03) number of electron 674.0000010 magnetization 0.0600263 augmentation part 200.1659905 magnetization 0.0651675 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.045345 electrons x Angstroem Tr[quadrupol] -14448.171449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction 1.730641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21007E-01 rms(broyden)= 0.21007E-01 rms(prec ) = 0.22724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 23.7983 8.1969 2.4245 2.4245 2.5198 2.3763 2.0819 1.0449 1.0449 1.2867 1.2867 1.2915 0.8683 0.8683 0.8650 0.8650 0.6800 0.6800 0.5833 0.5833 0.6278 0.5301 0.5301 0.4537 0.1303 0.3648 0.3437 0.1654 0.1694 0.3246 0.3028 0.3028 0.2892 0.1961 0.2014 0.1981 0.2766 0.2229 0.2558 0.2397 0.2412 0.2412 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38287328 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404191.62779271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32659621 PAW double counting = 61292.80479155 -59671.09699790 entropy T*S EENTRO = -0.00132339 eigenvalues EBANDS = -2569.21624205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26751983 eV energy without entropy = -415.26619644 energy(sigma->0) = -415.26707870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10836 total energy-change (2. order) :-0.6495899E-01 (-0.7323900E-04) number of electron 674.0000010 magnetization -0.0118415 augmentation part 200.1649514 magnetization -0.0080792 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.044837 electrons x Angstroem Tr[quadrupol] -14448.009586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 1.577459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17327E-01 rms(broyden)= 0.17327E-01 rms(prec ) = 0.18621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 23.9806 9.5773 2.4081 2.4081 2.5671 2.5671 2.0700 1.0500 1.0500 1.4413 1.2925 1.2925 0.8760 0.8760 0.9325 0.9325 0.6962 0.6962 0.6371 0.6371 0.5826 0.5826 0.5247 0.5247 0.1277 0.3786 0.3633 0.3429 0.1654 0.1693 0.1961 0.2014 0.1982 0.3171 0.3037 0.2904 0.2904 0.2772 0.2227 0.2556 0.2485 0.2393 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.22969309 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404189.63879980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26577329 PAW double counting = 61291.46877133 -59669.75094109 entropy T*S EENTRO = -0.00138807 eigenvalues EBANDS = -2571.06616274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33247881 eV energy without entropy = -415.33109074 energy(sigma->0) = -415.33201612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) :-0.3990508E-01 (-0.4251978E-04) number of electron 674.0000010 magnetization -0.0257293 augmentation part 200.1670764 magnetization -0.0145724 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.039509 electrons x Angstroem Tr[quadrupol] -14447.965670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 1.272141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99998E-02 rms(broyden)= 0.99995E-02 rms(prec ) = 0.10957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 15.1662 9.0362 2.6444 2.6444 2.1758 2.1758 1.2150 1.2150 1.5649 1.0573 1.0573 0.8394 0.8394 0.9108 0.9108 0.6113 0.6113 0.5920 0.5920 0.5225 0.5225 0.1272 0.3906 0.1653 0.1694 0.1960 0.1997 0.3358 0.3358 0.3362 0.3131 0.3042 0.2837 0.2791 0.2215 0.2545 0.2545 0.2354 0.2408 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92438796 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404189.44980331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22898719 PAW double counting = 61292.06578281 -59670.35615350 entropy T*S EENTRO = -0.00133774 eigenvalues EBANDS = -2570.94482250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37238389 eV energy without entropy = -415.37104615 energy(sigma->0) = -415.37193798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10694 total energy-change (2. order) :-0.1707785E-01 (-0.2308441E-04) number of electron 674.0000010 magnetization 0.0291235 augmentation part 200.1680320 magnetization 0.0400846 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.033381 electrons x Angstroem Tr[quadrupol] -14447.964541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 0.975215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59721E-02 rms(broyden)= 0.59717E-02 rms(prec ) = 0.72628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 15.3344 9.1902 2.8572 2.6271 2.1915 2.1915 1.6972 1.2108 1.2108 1.1285 0.9771 0.9771 0.8495 0.8495 0.8427 0.8427 0.6292 0.6292 0.5400 0.5400 0.5510 0.1315 0.4077 0.3635 0.1653 0.1695 0.3469 0.3279 0.3279 0.1960 0.2004 0.3071 0.3071 0.2226 0.2798 0.2767 0.2543 0.2543 0.2335 0.2406 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62747473 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404190.12865025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21669365 PAW double counting = 61293.35768265 -59671.65685920 entropy T*S EENTRO = -0.00132069 eigenvalues EBANDS = -2569.96505782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38946175 eV energy without entropy = -415.38814106 energy(sigma->0) = -415.38902152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10572 total energy-change (2. order) :-0.7302042E-02 (-0.1244636E-04) number of electron 674.0000010 magnetization 0.0357561 augmentation part 200.1679931 magnetization 0.0346563 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.029052 electrons x Angstroem Tr[quadrupol] -14448.008037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 1.715563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50815E-02 rms(broyden)= 0.50812E-02 rms(prec ) = 0.64230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 15.5981 9.3234 3.1086 2.6374 2.1650 2.1650 1.9050 1.2411 1.2411 1.1907 0.8488 0.8488 0.9491 0.9491 0.9246 0.9246 0.6130 0.6130 0.5680 0.5680 0.5215 0.5215 0.1291 0.3904 0.3636 0.3405 0.3405 0.1653 0.1695 0.3130 0.3046 0.1959 0.2014 0.2900 0.2795 0.2228 0.2626 0.2548 0.2548 0.2323 0.2406 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.36783043 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404190.75853848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21342421 PAW double counting = 61293.78516030 -59672.08405613 entropy T*S EENTRO = -0.00127825 eigenvalues EBANDS = -2570.07988105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39676379 eV energy without entropy = -415.39548554 energy(sigma->0) = -415.39633770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9548 total energy-change (2. order) :-0.3039389E-02 (-0.8547894E-05) number of electron 674.0000010 magnetization 0.0172357 augmentation part 200.1679613 magnetization 0.0124035 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.023659 electrons x Angstroem Tr[quadrupol] -14448.045706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.679442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45886E-02 rms(broyden)= 0.45884E-02 rms(prec ) = 0.61586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3111 16.1062 9.3929 3.3411 2.6356 2.1676 2.1676 2.1188 1.2319 1.2319 1.2858 0.9887 0.9887 0.8650 0.8650 0.9189 0.9189 0.7445 0.6188 0.6188 0.5804 0.5323 0.5323 0.1316 0.4078 0.3865 0.1653 0.1695 0.3427 0.3427 0.3161 0.3161 0.3005 0.1961 0.2015 0.2215 0.2215 0.2840 0.2794 0.2569 0.2569 0.2467 0.2397 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.33171842 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404191.73791505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21407900 PAW double counting = 61294.44157807 -59672.74129319 entropy T*S EENTRO = -0.00128689 eigenvalues EBANDS = -2569.06725874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39980318 eV energy without entropy = -415.39851629 energy(sigma->0) = -415.39937422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8087 total energy-change (2. order) :-0.1785340E-02 (-0.3852541E-05) number of electron 674.0000010 magnetization 0.0140604 augmentation part 200.1678983 magnetization 0.0114909 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.018531 electrons x Angstroem Tr[quadrupol] -14448.089983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.370711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34477E-02 rms(broyden)= 0.34475E-02 rms(prec ) = 0.47243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 16.2811 9.5524 3.6291 2.6337 2.1565 2.1565 2.2216 1.2718 1.2718 1.5604 0.8739 0.8739 1.0045 1.0045 0.9059 0.8826 0.8826 0.6106 0.6106 0.6170 0.5385 0.5385 0.4811 0.4122 0.1350 0.3682 0.1653 0.1695 0.3401 0.3296 0.3296 0.3098 0.3019 0.1963 0.2008 0.2205 0.2205 0.2815 0.2793 0.2567 0.2567 0.2452 0.2397 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.02299308 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404192.97858146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21535440 PAW double counting = 61294.20519504 -59672.50377743 entropy T*S EENTRO = -0.00129262 eigenvalues EBANDS = -2567.52205472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40158852 eV energy without entropy = -415.40029590 energy(sigma->0) = -415.40115765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7409 total energy-change (2. order) :-0.9063684E-03 (-0.2317752E-05) number of electron 674.0000010 magnetization -0.0102617 augmentation part 200.1677023 magnetization -0.0123433 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.015074 electrons x Angstroem Tr[quadrupol] -14448.128848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.115020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22136E-02 rms(broyden)= 0.22133E-02 rms(prec ) = 0.28855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 11.4423 6.3639 3.8632 2.3887 2.0566 1.3211 1.3211 1.6074 1.6074 1.2191 1.2191 1.0722 0.8513 0.8513 0.8118 0.8118 0.6063 0.6063 0.4982 0.4982 0.4874 0.4164 0.3845 0.3698 0.1486 0.1654 0.1694 0.1962 0.3297 0.3064 0.3064 0.2217 0.2217 0.2890 0.2742 0.2802 0.2580 0.2445 0.2435 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.76730604 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404194.04503409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21673947 PAW double counting = 61293.77150215 -59672.06912654 entropy T*S EENTRO = -0.00128005 eigenvalues EBANDS = -2566.20317705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40249489 eV energy without entropy = -415.40121483 energy(sigma->0) = -415.40206820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6590 total energy-change (2. order) :-0.2473128E-03 (-0.1156194E-05) number of electron 674.0000010 magnetization -0.0031301 augmentation part 200.1675256 magnetization -0.0005500 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.012213 electrons x Angstroem Tr[quadrupol] -14448.169006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.903355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11411E-02 rms(broyden)= 0.11405E-02 rms(prec ) = 0.13484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1709 11.7105 6.6932 3.9175 2.3769 2.0968 1.3081 1.3081 1.6589 1.6589 1.2165 1.2165 1.1806 0.8442 0.8442 0.7994 0.7994 0.7265 0.6636 0.4883 0.4883 0.4983 0.4983 0.1449 0.3988 0.3817 0.3693 0.1653 0.1694 0.3271 0.1962 0.3056 0.3056 0.2221 0.2221 0.2810 0.2810 0.2592 0.2592 0.2371 0.2430 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55564289 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404195.03452909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21829388 PAW double counting = 61293.59581075 -59671.89444377 entropy T*S EENTRO = -0.00128047 eigenvalues EBANDS = -2565.00281158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40274220 eV energy without entropy = -415.40146173 energy(sigma->0) = -415.40231538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6515 total energy-change (2. order) :-0.4167300E-03 (-0.6427438E-06) number of electron 674.0000010 magnetization -0.0013792 augmentation part 200.1675856 magnetization -0.0007226 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.011053 electrons x Angstroem Tr[quadrupol] -14448.180788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.784599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10612E-02 rms(broyden)= 0.10606E-02 rms(prec ) = 0.11849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 11.7496 7.2412 3.8989 2.3671 2.1417 1.7028 1.7028 1.2897 1.2897 1.3898 1.1754 1.1754 0.8304 0.8304 0.8671 0.8671 0.8282 0.6442 0.5803 0.4948 0.4948 0.4890 0.4134 0.3975 0.1422 0.3642 0.1652 0.1695 0.1961 0.3265 0.3093 0.3093 0.2160 0.2232 0.2232 0.2806 0.2806 0.2738 0.2587 0.2475 0.2429 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43688786 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404195.49939773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21900372 PAW double counting = 61293.71800721 -59672.01798072 entropy T*S EENTRO = -0.00127652 eigenvalues EBANDS = -2564.41897793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40315893 eV energy without entropy = -415.40188240 energy(sigma->0) = -415.40273342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5926 total energy-change (2. order) :-0.3348832E-03 (-0.4280971E-06) number of electron 674.0000010 magnetization 0.0069610 augmentation part 200.1677265 magnetization 0.0071421 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.009932 electrons x Angstroem Tr[quadrupol] -14448.194819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.675428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80039E-03 rms(broyden)= 0.79970E-03 rms(prec ) = 0.88125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 11.7871 7.3282 3.9504 2.4427 2.2870 1.2992 1.2992 1.7032 1.7032 1.4349 1.1866 1.1866 0.9764 0.8441 0.8441 0.8708 0.8708 0.6266 0.6266 0.4947 0.4947 0.4951 0.4951 0.4123 0.3932 0.1431 0.3645 0.1653 0.1694 0.3260 0.3088 0.3088 0.1917 0.1964 0.2221 0.2221 0.2808 0.2808 0.2655 0.2589 0.2466 0.2413 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32771771 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404195.96068232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21948130 PAW double counting = 61293.59603457 -59671.89639594 entropy T*S EENTRO = -0.00127829 eigenvalues EBANDS = -2563.84894602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40349381 eV energy without entropy = -415.40221553 energy(sigma->0) = -415.40306772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6283 total energy-change (2. order) :-0.2676932E-03 (-0.3703694E-06) number of electron 674.0000010 magnetization 0.0070972 augmentation part 200.1676976 magnetization 0.0056514 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.009168 electrons x Angstroem Tr[quadrupol] -14448.205526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.623417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60378E-03 rms(broyden)= 0.60289E-03 rms(prec ) = 0.69057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1785 11.9071 7.3482 4.0384 2.6282 2.3256 1.2903 1.2903 1.6808 1.6808 1.7086 1.2187 1.2187 1.0658 0.8497 0.8497 0.8594 0.8594 0.7906 0.6307 0.5860 0.4998 0.4998 0.4913 0.4122 0.3980 0.1414 0.3663 0.1653 0.1695 0.1854 0.3258 0.3139 0.3042 0.3042 0.1962 0.2209 0.2209 0.2823 0.2778 0.2650 0.2585 0.2410 0.2459 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27570698 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404196.27832275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21972681 PAW double counting = 61293.43815013 -59671.73804033 entropy T*S EENTRO = -0.00127894 eigenvalues EBANDS = -2563.48027860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40376151 eV energy without entropy = -415.40248257 energy(sigma->0) = -415.40333519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4670 total energy-change (2. order) :-0.2145437E-03 (-0.3234999E-06) number of electron 674.0000010 magnetization 0.0061287 augmentation part 200.1676363 magnetization 0.0045238 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.008405 electrons x Angstroem Tr[quadrupol] -14448.216633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.571562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57896E-03 rms(broyden)= 0.57803E-03 rms(prec ) = 0.65573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1175 11.9339 5.6593 3.2466 2.3552 2.2871 2.2871 1.5446 1.0329 0.7947 0.7947 0.8726 0.8726 0.8389 0.8389 0.7076 0.7076 0.7108 0.7108 0.5802 0.5252 0.1159 0.4316 0.4316 0.4000 0.3566 0.1652 0.1689 0.1848 0.1960 0.3238 0.3126 0.2227 0.2888 0.2349 0.2393 0.2472 0.2822 0.2699 0.2638 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22385285 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404196.59446806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22000470 PAW double counting = 61293.34769816 -59671.64712845 entropy T*S EENTRO = -0.00128210 eigenvalues EBANDS = -2563.11322833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40397605 eV energy without entropy = -415.40269395 energy(sigma->0) = -415.40354868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4113 total energy-change (2. order) :-0.1075828E-03 (-0.1934950E-06) number of electron 674.0000010 magnetization 0.0022357 augmentation part 200.1675996 magnetization 0.0007324 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.007990 electrons x Angstroem Tr[quadrupol] -14448.223280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.543369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37976E-03 rms(broyden)= 0.37836E-03 rms(prec ) = 0.41655E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 12.0498 5.6638 3.1620 2.5532 2.5105 2.5105 1.5851 1.2400 0.7919 0.7919 0.8909 0.8909 0.8903 0.8903 0.7024 0.7024 0.7203 0.7203 0.6281 0.5505 0.5217 0.1153 0.4153 0.3977 0.3581 0.1652 0.1688 0.1816 0.1961 0.3435 0.3231 0.3121 0.2225 0.2876 0.2800 0.2351 0.2392 0.2466 0.2676 0.2622 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19565986 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404196.78578554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22022692 PAW double counting = 61293.33990350 -59671.63924665 entropy T*S EENTRO = -0.00128105 eigenvalues EBANDS = -2562.89413585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40408363 eV energy without entropy = -415.40280259 energy(sigma->0) = -415.40365662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4610 total energy-change (2. order) :-0.8795530E-04 (-0.2229432E-06) number of electron 674.0000010 magnetization 0.0019580 augmentation part 200.1676125 magnetization 0.0012787 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.007745 electrons x Angstroem Tr[quadrupol] -14448.228343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.526695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24144E-03 rms(broyden)= 0.23923E-03 rms(prec ) = 0.27222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1304 12.1676 5.5814 3.0506 3.0506 2.4881 2.4881 1.5832 1.5832 0.8040 0.8040 0.9113 0.9113 0.9577 0.7121 0.7121 0.7763 0.7443 0.7443 0.6388 0.5658 0.5286 0.4280 0.4280 0.1117 0.3978 0.3555 0.1652 0.1688 0.1800 0.1959 0.3287 0.3103 0.3103 0.2221 0.2877 0.2800 0.2349 0.2676 0.2622 0.2392 0.2465 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17898599 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404196.92614957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22023348 PAW double counting = 61293.27353379 -59671.57275523 entropy T*S EENTRO = -0.00127980 eigenvalues EBANDS = -2562.73731544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40417159 eV energy without entropy = -415.40289179 energy(sigma->0) = -415.40374499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4686 total energy-change (2. order) :-0.3761773E-04 (-0.1806081E-06) number of electron 674.0000010 magnetization 0.0013044 augmentation part 200.1676278 magnetization 0.0006491 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.009506 electrons x Angstroem Tr[quadrupol] -14448.213944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.249355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17317E-02 rms(broyden)= 0.17313E-02 rms(prec ) = 0.25450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 12.2232 5.5788 3.1186 3.1186 2.4524 2.4524 1.6155 1.6155 1.0480 0.8039 0.8039 0.9122 0.9122 0.7919 0.7919 0.7619 0.7619 0.6781 0.6781 0.0076 0.5618 0.5618 0.5044 0.4680 0.3968 0.3682 0.1651 0.1691 0.1791 0.1956 0.3457 0.3181 0.3105 0.3105 0.2894 0.2225 0.2789 0.2684 0.2353 0.2599 0.2394 0.2465 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90164455 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404197.04943413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22039636 PAW double counting = 61293.24233708 -59671.54155489 entropy T*S EENTRO = -0.00127020 eigenvalues EBANDS = -2562.33690317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40420920 eV energy without entropy = -415.40293901 energy(sigma->0) = -415.40378581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2950 total energy-change (2. order) :-0.1188348E-04 (-0.3551665E-07) number of electron 674.0000010 magnetization 0.0011931 augmentation part 200.1676393 magnetization 0.0006815 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.010111 electrons x Angstroem Tr[quadrupol] -14448.204273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.054049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18354E-02 rms(broyden)= 0.18351E-02 rms(prec ) = 0.27170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1177 12.2513 5.6156 3.1578 3.1578 2.4670 2.4670 1.6392 1.6392 1.1120 0.9152 0.9152 0.7724 0.7724 0.9988 0.8550 0.0022 0.8089 0.7211 0.7211 0.5951 0.5951 0.5965 0.5524 0.4918 0.3974 0.1650 0.1690 0.1784 0.3661 0.1958 0.3282 0.3282 0.3244 0.3183 0.2213 0.2948 0.2918 0.2787 0.2707 0.2349 0.2390 0.2585 0.2464 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70633889 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404197.05718397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22037559 PAW double counting = 61293.24392803 -59671.54333350 entropy T*S EENTRO = -0.00126885 eigenvalues EBANDS = -2562.13365246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40422109 eV energy without entropy = -415.40295224 energy(sigma->0) = -415.40379814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2242 total energy-change (2. order) :-0.2457105E-05 (-0.2610634E-08) number of electron 674.0000010 magnetization 0.0011931 augmentation part 200.1676393 magnetization 0.0006815 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.010237 electrons x Angstroem Tr[quadrupol] -14448.200143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.036905 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61538458 Ewald energy TEWEN = 354312.20994187 -Hartree energ DENC = -404197.05107583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22035287 PAW double counting = 61293.24350831 -59671.54291948 entropy T*S EENTRO = -0.00126979 eigenvalues EBANDS = -2562.04877939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40422355 eV energy without entropy = -415.40295376 energy(sigma->0) = -415.40380028 -------------------------------------------------------------------------------------------------------- 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 -73.9084 2 -73.8973 3 -73.9090 4 -73.9001 5 -73.9057 6 -73.8963 7 -73.9028 8 -73.9019 9 -73.9087 10 -73.9015 11 -73.9082 12 -73.9033 13 -73.9046 14 -73.9076 15 -73.9058 16 -73.9019 17 -74.4312 18 -74.4285 19 -74.4212 20 -74.4242 21 -74.4181 22 -74.4249 23 -74.4168 24 -74.4284 25 -74.4241 26 -74.4219 27 -74.4231 28 -74.4269 29 -74.4290 30 -74.4340 31 -74.4213 32 -74.4328 33 -74.4446 34 -74.4277 35 -74.4572 36 -74.4379 37 -74.4211 38 -74.4257 39 -74.4262 40 -74.4392 41 -74.4159 42 -74.4169 43 -74.4168 44 -74.4140 45 -74.4135 46 -74.4273 47 -74.4652 48 -74.4162 49 -73.9285 50 -73.9052 51 -73.9410 52 -73.8946 53 -73.9723 54 -73.9027 55 -73.9193 56 -73.9306 57 -73.9130 58 -73.9102 59 -73.9301 60 -73.8926 61 -73.9334 62 -73.9045 63 -73.9175 64 -73.9345 65 -38.5506 66 -40.3418 67 -39.8371 68 -40.3533 69 -77.2390 70 -76.5290 71 -76.0156 72 -75.9731 73 -94.8824 E-fermi : -0.2578 XC(G=0): -5.1510 alpha+bet : -5.3839 Fermi energy: -0.2577825516 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9857 1.00000 2 -21.0858 1.00000 3 -20.7497 1.00000 4 -20.0017 1.00000 5 -11.0890 1.00000 6 -9.8605 1.00000 7 -9.2946 1.00000 8 -8.8156 1.00000 9 -8.4957 1.00000 10 -8.0281 1.00000 11 -8.0228 1.00000 12 -8.0219 1.00000 13 -8.0147 1.00000 14 -8.0126 1.00000 15 -8.0107 1.00000 16 -7.4015 1.00000 17 -7.3341 1.00000 18 -7.0965 1.00000 19 -7.0897 1.00000 20 -7.0881 1.00000 21 -6.9997 1.00000 22 -6.9533 1.00000 23 -6.9488 1.00000 24 -6.9453 1.00000 25 -6.9383 1.00000 26 -6.9349 1.00000 27 -6.9274 1.00000 28 -6.9250 1.00000 29 -6.9203 1.00000 30 -6.8131 1.00000 31 -6.6814 1.00000 32 -6.4881 1.00000 33 -6.4848 1.00000 34 -6.4839 1.00000 35 -6.3336 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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) -37.79997 E6 (eV) : -19.9979 E8 (eV) : -17.8020 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389836.85064389132.80953************ -355.98975 -98.39760 52.24745 Hartree400049.48390399475.99442************ -259.48773 -110.82693 68.42833 E(xc) -2990.29751 -2990.63176 -3009.09755 -0.37299 -0.03894 -0.03001 Local ************************807810.75271 603.99841 211.37250 -124.12737 n-local 308.86095 307.29439 242.14814 0.45383 2.63973 -0.73498 augment 3335.88850 3336.52361 3450.89802 0.19315 -1.32905 -0.14118 Kinetic 9857.16169 9854.79817 10164.93911 11.36846 -6.21716 4.16954 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.72159 -39.57175 -26.71426 -0.03969 0.01119 -0.00689 ------------------------------------------------------------------------------------- Total -67.64399 -68.10048 -0.06115 0.12369 -2.78625 -0.19510 in kB -35.04344 -35.27993 -0.03168 0.06408 -1.44344 -0.10107 external pressure = -23.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.465E+00 0.467E+00 0.287E+04 0.451E+00 -.451E+00 -.287E+04 0.559E-02 -.186E-01 -.101E+01 0.153E-02 0.135E-02 0.359E-01 -.192E+00 -.349E+00 0.288E+04 0.176E+00 0.360E+00 -.287E+04 0.166E-01 -.799E-02 -.983E+00 0.858E-03 0.431E-03 0.360E-01 -.100E+00 -.311E+00 0.287E+04 0.118E+00 0.316E+00 -.287E+04 -.149E-01 0.899E-03 -.101E+01 0.645E-03 0.159E-02 0.360E-01 0.113E+01 -.699E+00 0.287E+04 -.111E+01 0.731E+00 -.287E+04 -.219E-01 -.341E-01 -.100E+01 -.550E-03 0.948E-03 0.370E-01 0.672E+00 0.366E+00 0.287E+04 -.678E+00 -.396E+00 -.287E+04 0.533E-02 0.355E-01 -.101E+01 0.316E-03 0.172E-03 0.364E-01 -.268E-02 0.493E+00 0.287E+04 0.336E-02 -.487E+00 -.287E+04 0.630E-02 -.886E-02 -.106E+01 0.903E-04 -.110E-02 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-.980E+01 -.875E+01 -.526E-03 -.299E-03 -.208E-01 ----------------------------------------------------------------------------------------------- -.691E+02 -.555E+02 -.319E+01 -.853E-13 -.568E-13 0.705E-11 0.691E+02 0.554E+02 -.181E+01 -.200E-02 0.863E-03 0.500E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00407 6.36659 0.02696 -0.006505 -0.000990 0.011853 9.61875 8.76584 0.02228 0.001023 0.003571 0.002389 8.23384 6.36611 0.03000 0.004100 0.008058 0.010417 6.84751 8.76683 0.02692 -0.003633 -0.001407 0.021660 12.39090 3.96417 0.02962 -0.000830 0.005771 0.016220 11.00523 1.56462 0.02913 0.007105 -0.004236 0.037198 9.61934 3.96556 0.02653 -0.001841 0.005819 0.020893 2.68884 1.56583 0.02658 0.009357 0.002881 0.010325 15.16273 8.76657 0.03209 0.000867 -0.000501 0.024071 13.77536 6.36602 0.02843 -0.004374 0.003995 0.004057 12.38963 8.76596 0.02749 -0.000132 0.004003 0.009669 5.46159 6.36565 0.02982 0.005097 0.004632 0.008857 8.23323 1.56398 0.02815 -0.002462 0.003976 0.023256 6.84755 3.96511 0.03060 0.004340 0.000092 0.013868 5.46112 1.56470 0.02965 -0.007538 -0.004670 0.008594 4.07519 3.96470 0.02877 0.000149 -0.000884 0.010828 12.38959 7.16302 2.32423 0.001746 0.002094 -0.030578 11.00484 4.76313 2.32456 -0.016937 -0.008883 -0.009706 9.61892 7.16517 2.32741 0.002413 -0.007725 -0.039853 13.77965 4.76283 2.32766 -0.020872 -0.004232 -0.057756 11.00337 9.56379 2.32477 0.013330 0.000168 -0.027180 4.07786 2.36608 2.32967 0.011064 -0.013032 -0.028094 8.23498 9.56583 2.31935 -0.001842 -0.008621 -0.019228 12.39768 2.36630 2.33185 -0.015036 -0.019005 -0.038662 8.23043 4.76545 2.32798 0.024469 -0.024207 -0.021223 6.84654 7.16162 2.32881 0.011260 0.002411 -0.045770 5.46030 4.76317 2.32954 0.013212 -0.013203 -0.079445 15.16325 7.15926 2.32768 -0.009215 0.018594 -0.056065 9.61995 2.36331 2.32533 -0.003103 -0.000953 -0.001010 13.77578 9.56443 2.32756 -0.002914 0.008049 -0.017068 6.84299 2.36469 2.32824 0.030565 -0.014527 -0.020207 16.54950 9.55854 2.33172 -0.001618 0.014456 -0.019533 5.46519 3.15993 4.58969 0.002923 -0.020998 -0.051058 4.07385 5.55884 4.57422 -0.006494 -0.007064 -0.063667 2.69518 3.15862 4.59282 -0.038987 -0.017854 -0.056487 12.38530 5.55508 4.57648 -0.015185 -0.002528 -0.036255 6.85219 0.76113 4.58574 -0.008978 0.000916 -0.002642 11.00418 7.95797 4.58018 0.005844 0.002006 -0.016580 4.07577 0.75583 4.57903 0.002356 0.001962 -0.008973 13.77655 7.96384 4.57648 -0.002225 0.011435 -0.028894 9.61763 5.55178 4.58801 0.009154 -0.006982 -0.028707 8.23780 3.15496 4.58376 0.029305 -0.022419 0.005412 6.85204 5.55428 4.58443 0.017941 0.012172 -0.097890 11.00266 3.15753 4.58519 0.003327 -0.016699 -0.021107 8.23272 7.96094 4.57785 0.004306 0.012271 -0.034324 1.30096 0.75902 4.57862 0.010920 -0.003027 -0.004993 5.46231 7.95573 4.58887 -0.000737 0.038420 -0.050017 9.61654 0.76098 4.58670 0.011436 -0.002092 -0.003428 6.86164 3.93082 6.86765 -0.077964 0.038819 -0.188066 5.45987 1.54072 6.87271 -0.003279 -0.011573 0.068839 4.06016 3.94830 6.86039 -0.021237 -0.020284 -0.041465 8.23617 1.55222 6.91048 0.002299 -0.042694 -0.054907 5.46949 6.36422 6.84037 -0.010793 0.001732 -0.050141 15.15609 8.75980 6.87777 0.001424 0.004138 0.059123 13.75405 6.36392 6.84406 -0.002532 0.009223 0.010417 12.38729 8.75535 6.87291 -0.003984 0.016073 0.053221 2.68554 1.54176 6.87362 -0.001680 0.008773 0.048592 12.37933 3.94989 6.87505 -0.015278 0.007654 0.053230 11.00380 1.54945 6.87459 -0.005610 0.006240 0.066909 9.62013 3.94288 6.90894 0.086646 -0.004318 -0.115278 9.61834 8.74798 6.87474 0.014686 0.035638 0.042618 8.24799 6.36128 6.87786 0.054099 0.134398 -0.219728 6.85356 8.75631 6.87523 -0.005705 0.021322 0.061711 10.99951 6.34862 6.87665 -0.002529 -0.003400 0.056689 8.27584 3.58234 9.43004 -0.742761 1.809953 1.651543 8.18685 5.51598 8.97918 -0.038470 -0.183263 -0.422670 5.55391 4.75288 9.46105 0.012873 0.033472 0.107786 4.77185 6.08365 9.41257 -0.158096 0.357454 0.207206 7.58608 4.81057 9.36104 0.868246 -0.289129 -0.457410 4.71722 5.15446 9.14180 -0.088442 -0.309305 0.160154 8.52925 3.45246 10.87992 0.199592 -0.272407 0.028384 6.33517 4.59206 11.49421 0.965888 0.041202 0.690062 7.78848 4.73908 11.28742 -1.093543 -1.330735 -1.039986 ----------------------------------------------------------------------------------- total drift: -0.000177 -0.000087 0.007760 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.2041919933 eV energy without entropy= -453.2029222055 energy(sigma->0) = -453.20376873 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.203 7.791 8 0.375 0.214 7.203 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.202 7.791 13 0.375 0.213 7.203 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 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.198 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.272 7.196 7.833 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.276 7.195 7.836 34 0.367 0.276 7.200 7.842 35 0.366 0.276 7.193 7.835 36 0.366 0.275 7.197 7.838 37 0.365 0.273 7.198 7.836 38 0.366 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.275 7.197 7.838 41 0.365 0.272 7.199 7.837 42 0.365 0.273 7.198 7.836 43 0.366 0.275 7.200 7.841 44 0.366 0.273 7.199 7.837 45 0.365 0.273 7.201 7.839 46 0.366 0.274 7.197 7.837 47 0.367 0.276 7.192 7.835 48 0.365 0.273 7.198 7.837 49 0.368 0.216 7.221 7.805 50 0.375 0.215 7.205 7.795 51 0.361 0.212 7.212 7.785 52 0.375 0.214 7.204 7.793 53 0.366 0.218 7.215 7.799 54 0.375 0.215 7.205 7.794 55 0.376 0.215 7.211 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.200 7.793 60 0.376 0.216 7.210 7.802 61 0.377 0.217 7.201 7.794 62 0.381 0.222 7.220 7.823 63 0.376 0.216 7.203 7.795 64 0.377 0.217 7.201 7.795 65 0.735 0.341 0.158 1.234 66 1.144 0.642 0.335 2.121 67 1.158 0.650 0.353 2.161 68 1.183 0.643 0.359 2.184 69 0.154 0.624 0.000 0.778 70 0.147 0.640 0.000 0.788 71 0.153 0.623 0.000 0.777 72 0.154 0.623 0.000 0.777 73 0.525 0.674 0.094 1.293 -------------------------------------------------- tot 29.04 21.08 462.17 512.29 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 -0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 -0.000 0.000 -0.000 69 -0.000 -0.000 -0.000 -0.000 70 0.000 0.000 0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6534.775 User time (sec): 5275.107 System time (sec): 1259.669 Elapsed time (sec): 6538.740 Maximum memory used (kb): 216492. Average memory used (kb): N/A Minor page faults: 412151 Major page faults: 7 Voluntary context switches: 3306