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 2024.09.27 21:12:41 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 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 4 2.77 2 2.77 6 2.77 15 2.77 5 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.78 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 17 2.77 27 2.77 24 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 26 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 22 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78 49 2.78 35 2.78 42 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 55 2.77 44 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 21 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78 62 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 42 2.76 46 2.76 29 2.76 35 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 43 2.78 62 2.79 41 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.74 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.80 51 2.80 43 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.236- 66 2.27 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.577 0.362 0.331- 71 0.97 66 1.99 73 2.04 66 0.460 0.551 0.304- 69 1.00 65 1.99 62 2.27 49 2.74 67 0.243 0.508 0.331- 70 0.97 68 1.54 68 0.104 0.646 0.330- 70 0.97 67 1.54 69 0.420 0.563 0.336- 66 1.00 70 0.152 0.555 0.316- 68 0.97 67 0.97 71 0.605 0.342 0.363- 65 0.97 72 0.338 0.466 0.392- 73 0.460 0.478 0.386- 65 2.04 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660723320 0.663014660 0.000713870 0.410957690 0.913064510 0.000577880 0.410910380 0.663111250 0.000771880 0.160742100 0.913075250 0.001013730 0.910667640 0.412902190 0.000736530 0.911046700 0.162707620 0.001081800 0.660965110 0.412919020 0.000849790 0.160908280 0.162959570 0.000670720 0.910797240 0.913029730 0.001173460 0.910496890 0.663201790 0.000615310 0.660677500 0.913003610 0.000820250 0.160770110 0.663089450 0.000650930 0.660948140 0.162748320 0.000951390 0.411093050 0.412825150 0.000770370 0.410998920 0.162794500 0.000868330 0.160877510 0.412854370 0.000553670 0.744308540 0.745789750 0.079788840 0.744604870 0.495424650 0.079840020 0.494357270 0.746118730 0.079715230 0.994326260 0.495706970 0.079393710 0.494498480 0.995696200 0.079993500 0.244615500 0.245749450 0.079726560 0.244556030 0.996139500 0.079709520 0.994911850 0.245295660 0.079901750 0.494520220 0.495737490 0.079696370 0.244248260 0.745751360 0.079787600 0.244458590 0.495550690 0.079454190 0.994572950 0.745524750 0.079856440 0.744948180 0.245176510 0.079964730 0.744366650 0.995642450 0.080126780 0.494571080 0.245574040 0.079930750 0.994942360 0.994877430 0.080480470 0.328414390 0.328037910 0.157333810 0.077821850 0.578059350 0.156771260 0.077630230 0.328042700 0.157256680 0.827829050 0.577934820 0.157247250 0.578131610 0.078599380 0.157879730 0.577942710 0.828504640 0.157697020 0.327773710 0.078806050 0.157684680 0.827678920 0.829050330 0.157588860 0.578529260 0.578164270 0.157279280 0.579214430 0.328002460 0.157407690 0.327992950 0.578375280 0.157016950 0.828541670 0.327508060 0.157723250 0.327342280 0.829797700 0.157191770 0.077882840 0.078261880 0.157901270 0.078564070 0.827414220 0.158324390 0.828435860 0.078053170 0.158077280 0.413019900 0.409562670 0.235710950 0.411688380 0.160465630 0.236942760 0.160483700 0.409260980 0.235186210 0.661816550 0.160831520 0.237189060 0.161626650 0.660089050 0.236342410 0.910878830 0.911398650 0.237312380 0.909339200 0.661838540 0.235463560 0.661060770 0.911529550 0.237042990 0.161168060 0.160527800 0.236934590 0.910705350 0.411006280 0.236712810 0.911325810 0.160989410 0.237305270 0.662049190 0.410977010 0.236983280 0.411312620 0.911626790 0.236844340 0.412142270 0.662259110 0.235525600 0.161578310 0.911653030 0.237092020 0.661311260 0.661522220 0.236780640 0.577296120 0.361888270 0.331194390 0.460375970 0.551193280 0.304261970 0.243368720 0.508124770 0.330924180 0.103575640 0.646443230 0.330370520 0.419613540 0.562807450 0.335928330 0.152063140 0.555309990 0.316281610 0.604531040 0.341796370 0.363246910 0.337514240 0.465612540 0.392007470 0.460205380 0.477936400 0.385629570 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 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 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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) 0.66072332 0.66301466 0.00071387 0.41095769 0.91306451 0.00057788 0.41091038 0.66311125 0.00077188 0.16074210 0.91307525 0.00101373 0.91066764 0.41290219 0.00073653 0.91104670 0.16270762 0.00108180 0.66096511 0.41291902 0.00084979 0.16090828 0.16295957 0.00067072 0.91079724 0.91302973 0.00117346 0.91049689 0.66320179 0.00061531 0.66067750 0.91300361 0.00082025 0.16077011 0.66308945 0.00065093 0.66094814 0.16274832 0.00095139 0.41109305 0.41282515 0.00077037 0.41099892 0.16279450 0.00086833 0.16087751 0.41285437 0.00055367 0.74430854 0.74578975 0.07978884 0.74460487 0.49542465 0.07984002 0.49435727 0.74611873 0.07971523 0.99432626 0.49570697 0.07939371 0.49449848 0.99569620 0.07999350 0.24461550 0.24574945 0.07972656 0.24455603 0.99613950 0.07970952 0.99491185 0.24529566 0.07990175 0.49452022 0.49573749 0.07969637 0.24424826 0.74575136 0.07978760 0.24445859 0.49555069 0.07945419 0.99457295 0.74552475 0.07985644 0.74494818 0.24517651 0.07996473 0.74436665 0.99564245 0.08012678 0.49457108 0.24557404 0.07993075 0.99494236 0.99487743 0.08048047 0.32841439 0.32803791 0.15733381 0.07782185 0.57805935 0.15677126 0.07763023 0.32804270 0.15725668 0.82782905 0.57793482 0.15724725 0.57813161 0.07859938 0.15787973 0.57794271 0.82850464 0.15769702 0.32777371 0.07880605 0.15768468 0.82767892 0.82905033 0.15758886 0.57852926 0.57816427 0.15727928 0.57921443 0.32800246 0.15740769 0.32799295 0.57837528 0.15701695 0.82854167 0.32750806 0.15772325 0.32734228 0.82979770 0.15719177 0.07788284 0.07826188 0.15790127 0.07856407 0.82741422 0.15832439 0.82843586 0.07805317 0.15807728 0.41301990 0.40956267 0.23571095 0.41168838 0.16046563 0.23694276 0.16048370 0.40926098 0.23518621 0.66181655 0.16083152 0.23718906 0.16162665 0.66008905 0.23634241 0.91087883 0.91139865 0.23731238 0.90933920 0.66183854 0.23546356 0.66106077 0.91152955 0.23704299 0.16116806 0.16052780 0.23693459 0.91070535 0.41100628 0.23671281 0.91132581 0.16098941 0.23730527 0.66204919 0.41097701 0.23698328 0.41131262 0.91162679 0.23684434 0.41214227 0.66225911 0.23552560 0.16157831 0.91165303 0.23709202 0.66131126 0.66152222 0.23678064 0.57729612 0.36188827 0.33119439 0.46037597 0.55119328 0.30426197 0.24336872 0.50812477 0.33092418 0.10357564 0.64644323 0.33037052 0.41961354 0.56280745 0.33592833 0.15206314 0.55530999 0.31628161 0.60453104 0.34179637 0.36324691 0.33751424 0.46561254 0.39200747 0.46020538 0.47793640 0.38562957 position of ions in cartesian coordinates (Angst): 11.00076056 6.36595929 0.02073965 9.61777288 8.76682199 0.01678881 8.23164521 6.36688670 0.02242498 6.84371749 8.76692511 0.02945130 12.38538222 3.96449534 0.02139797 11.00264398 1.56224311 0.03142890 9.61704883 3.96465694 0.02468845 2.68733189 1.56466222 0.01948603 15.15925060 8.76648805 0.03409184 13.77101220 6.36775603 0.01787624 12.38605355 8.76623726 0.02383024 5.45824450 6.36667739 0.01891109 8.23005217 1.56263389 0.02764017 6.84622222 3.96375564 0.02238111 5.45914645 1.56307729 0.02522708 4.07226982 3.96403620 0.01608545 12.38632093 7.16072732 2.31805828 11.00172014 4.75683774 2.31954518 9.61696017 7.16388603 2.31591973 13.77192095 4.75954844 2.30657880 11.00204573 9.56021316 2.32400415 4.07432684 2.35957225 2.31624890 8.23341649 9.56446952 2.31575384 12.39027100 2.35521517 2.32133859 8.23079114 4.75984148 2.31537180 6.84199038 7.16035872 2.31802226 5.45734763 4.75804791 2.30833589 15.15950810 7.15818291 2.32002222 9.61828858 2.35407115 2.32316831 13.77201089 9.55969708 2.32787625 6.84458669 2.35788805 2.32218111 16.54587758 9.55235171 2.33815180 5.45955854 3.14966788 4.57092673 4.06724551 5.55025780 4.55458329 2.67916649 3.14971388 4.56868591 12.38180912 5.54906212 4.56841195 6.84539832 0.75467480 4.58678702 11.00036558 7.95491733 4.58147885 4.07085128 0.75665915 4.58112035 13.77219067 7.96015680 4.57833654 9.61911952 5.55126520 4.56934250 8.23995669 3.14932751 4.57307312 6.84261852 5.55329122 4.56172118 11.00148189 3.14458051 4.58224090 8.22915198 7.96733270 4.56680012 1.29731991 0.75143428 4.58741281 5.45776043 7.94444763 4.59970546 9.61746833 0.74943034 4.59252632 6.84949962 3.93243082 6.84797172 5.45388045 1.54071656 6.88375877 4.04798392 3.92953414 6.83272675 8.22905446 1.54422967 6.89091438 5.45110831 6.33786894 6.86631715 15.15111337 8.75082718 6.89449712 13.75061990 6.35466673 6.84078444 12.38213145 8.75208402 6.88667069 2.67673165 1.54131349 6.88352141 12.37529043 3.94629170 6.87707817 10.99621363 1.54574566 6.89429056 9.61830248 3.94601066 6.88493597 9.61373803 8.75301767 6.88089943 8.24057925 6.35870485 6.84258685 6.84510446 8.75326961 6.88809513 10.99900572 6.35162958 6.87904879 8.40653284 3.47468334 9.62199599 8.15965364 5.29230226 8.83954422 5.51496813 4.87877840 9.61414574 4.73185772 6.20684811 9.59806058 7.77210726 5.40381613 9.75952837 4.76424126 5.33182900 9.18874376 8.59710522 3.28177024 10.55319902 6.32308560 4.47059568 11.38876267 7.75166655 4.58892367 11.20346929 -------------------------------------------------------------------------------------------------------- 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 4613 (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 : 9000 total energy-change (2. order) : 0.4227270E+04 (-0.2539076E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.245231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006176 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850304 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404409.16638130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00503274 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00110396 eigenvalues EBANDS = 2471.23239620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.26956639 eV energy without entropy = 4227.27067034 energy(sigma->0) = 4227.26993437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4332026E+04 (-0.3931949E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.245231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006176 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850304 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404409.16638130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00503274 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00107430 eigenvalues EBANDS = -1860.79367812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.75647828 eV energy without entropy = -104.75540398 energy(sigma->0) = -104.75612018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3215110E+03 (-0.3012788E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.245231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006176 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850304 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404409.16638130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00503274 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00603574 eigenvalues EBANDS = -2182.31176957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.26745969 eV energy without entropy = -426.27349543 energy(sigma->0) = -426.26947160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.8491929E+01 (-0.8386037E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.245231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006176 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850304 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404409.16638130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00503274 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00929988 eigenvalues EBANDS = -2190.80696295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.75938892 eV energy without entropy = -434.76868881 energy(sigma->0) = -434.76248888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.2850080E+00 (-0.2842772E+00) number of electron 674.0000010 magnetization 69.7805825 augmentation part 188.7127574 magnetization 54.6743074 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.245231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99399E+01 rms(broyden)= 0.99395E+01 rms(prec ) = 0.10008E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850304 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404409.16638130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00503274 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00936058 eigenvalues EBANDS = -2191.09203166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04439694 eV energy without entropy = -435.05375752 energy(sigma->0) = -435.04751714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9696 total energy-change (2. order) : 0.5750715E+02 (-0.1155327E+02) number of electron 674.0000010 magnetization 66.5510824 augmentation part 198.5659995 magnetization 47.9655983 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.162148 electrons x Angstroem Tr[quadrupol] -14330.899876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000769 eV added-field ion interaction 1.381293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68088E+01 rms(broyden)= 0.68087E+01 rms(prec ) = 0.70299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 1.0527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03285114 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403676.77858553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.67411231 PAW double counting = 52058.15653095 -50349.33970273 entropy T*S EENTRO = 0.00163437 eigenvalues EBANDS = -2785.97328062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.53724416 eV energy without entropy = -377.53887853 energy(sigma->0) = -377.53778895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10119 total energy-change (2. order) :-0.1551819E+03 (-0.1902531E+02) number of electron 674.0000010 magnetization 63.8144271 augmentation part 193.2400563 magnetization 51.6575011 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.487112 electrons x Angstroem Tr[quadrupol] -14351.364197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.180967 eV added-field ion interaction -43.448864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96461E+01 rms(broyden)= 0.96459E+01 rms(prec ) = 0.11299E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8523 1.3792 0.3254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.02249665 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404451.69994256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.70265592 PAW double counting = 57067.04965592 -55403.12164856 entropy T*S EENTRO = -0.01789880 eigenvalues EBANDS = -2062.34367829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -532.71916378 eV energy without entropy = -532.70126498 energy(sigma->0) = -532.71319751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.6939560E+02 (-0.8780487E+01) number of electron 674.0000010 magnetization 62.3747084 augmentation part 199.1209253 magnetization 49.2698536 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.521565 electrons x Angstroem Tr[quadrupol] -14346.017193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.186015 eV added-field ion interaction 74.144464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71717E+01 rms(broyden)= 0.71712E+01 rms(prec ) = 0.90468E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7810 1.6388 0.4736 0.2305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.61077628 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403956.43084482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.71358746 PAW double counting = 60047.46139966 -58416.84621137 entropy T*S EENTRO = -0.00689388 eigenvalues EBANDS = -2576.51457218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.32356291 eV energy without entropy = -463.31666903 energy(sigma->0) = -463.32126495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) : 0.2712045E+02 (-0.4327339E+01) number of electron 674.0000010 magnetization 60.2528049 augmentation part 200.7508781 magnetization 49.8384384 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.894882 electrons x Angstroem Tr[quadrupol] -14333.937322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.105044 eV added-field ion interaction -50.063755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62950E+01 rms(broyden)= 0.62946E+01 rms(prec ) = 0.87683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7891 2.0010 0.7222 0.3034 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.48352752 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403736.37333889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.06251580 PAW double counting = 61004.55120496 -59384.17703809 entropy T*S EENTRO = 0.00538666 eigenvalues EBANDS = -2636.44457159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.20311768 eV energy without entropy = -436.20850434 energy(sigma->0) = -436.20491323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10425 total energy-change (2. order) : 0.3692764E+02 (-0.4487482E+01) number of electron 674.0000010 magnetization 58.0233760 augmentation part 201.1183375 magnetization 40.3501741 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.202493 electrons x Angstroem Tr[quadrupol] -14347.071407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042303 eV added-field ion interaction 38.946082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45705E+01 rms(broyden)= 0.45701E+01 rms(prec ) = 0.55161E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 2.2353 0.7982 0.3487 0.2636 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.55610595 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403972.03666390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.00130654 PAW double counting = 61842.91069973 -60229.09155052 entropy T*S EENTRO = 0.00456573 eigenvalues EBANDS = -2446.30913605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.27547658 eV energy without entropy = -399.28004230 energy(sigma->0) = -399.27699848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9595 total energy-change (2. order) : 0.2135739E+02 (-0.7919550E+00) number of electron 674.0000010 magnetization 56.9981085 augmentation part 200.9231497 magnetization 41.7910636 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.219944 electrons x Angstroem Tr[quadrupol] -14346.468465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001415 eV added-field ion interaction 3.186104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28569E+01 rms(broyden)= 0.28568E+01 rms(prec ) = 0.32539E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7097 1.9380 0.8208 0.8208 0.2833 0.2833 0.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83701571 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404038.22674801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.90458042 PAW double counting = 62447.31959303 -60836.93114441 entropy T*S EENTRO = 0.01296137 eigenvalues EBANDS = -2320.52353916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.91808510 eV energy without entropy = -377.93104647 energy(sigma->0) = -377.92240556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) : 0.2997454E+01 (-0.5417525E+00) number of electron 674.0000010 magnetization 55.9448590 augmentation part 201.0716793 magnetization 40.2139969 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.212873 electrons x Angstroem Tr[quadrupol] -14344.373433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001326 eV added-field ion interaction 4.353943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21710E+01 rms(broyden)= 0.21709E+01 rms(prec ) = 0.26024E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6743 1.8835 0.8837 0.8837 0.4238 0.2668 0.2668 0.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.00494481 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403988.55288114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.24573853 PAW double counting = 61810.75539038 -60191.35244630 entropy T*S EENTRO = -0.00611954 eigenvalues EBANDS = -2378.70445425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.92063155 eV energy without entropy = -374.91451201 energy(sigma->0) = -374.91859170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) :-0.1648464E+00 (-0.2471583E+00) number of electron 674.0000010 magnetization 54.5883232 augmentation part 200.8797576 magnetization 38.5942196 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.031001 electrons x Angstroem Tr[quadrupol] -14343.404189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 0.541571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14129E+01 rms(broyden)= 0.14128E+01 rms(prec ) = 0.15073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6645 1.9786 0.9146 0.9146 0.6424 0.2757 0.2757 0.1116 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19387001 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403980.76507200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.88519775 PAW double counting = 61785.93077957 -60165.18680798 entropy T*S EENTRO = -0.00082081 eigenvalues EBANDS = -2381.83182042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08547793 eV energy without entropy = -375.08465711 energy(sigma->0) = -375.08520432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10227 total energy-change (2. order) :-0.2508094E+01 (-0.1163181E+00) number of electron 674.0000010 magnetization 53.0199933 augmentation part 200.8764129 magnetization 36.7563836 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.207006 electrons x Angstroem Tr[quadrupol] -14343.223500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001254 eV added-field ion interaction -2.381056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12127E+01 rms(broyden)= 0.12126E+01 rms(prec ) = 0.13625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6371 2.0126 0.9529 0.9529 0.6189 0.1117 0.3017 0.3017 0.2407 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.27001743 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403987.29080548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.49828479 PAW double counting = 61958.97983270 -60339.52269159 entropy T*S EENTRO = -0.01314082 eigenvalues EBANDS = -2371.20426525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.59357228 eV energy without entropy = -377.58043146 energy(sigma->0) = -377.58919200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.5006744E+01 (-0.1226445E+00) number of electron 674.0000010 magnetization 50.5975305 augmentation part 200.7834665 magnetization 34.2769860 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.227350 electrons x Angstroem Tr[quadrupol] -14343.486407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001512 eV added-field ion interaction -3.293391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11568E+01 rms(broyden)= 0.11567E+01 rms(prec ) = 0.13444E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6856 2.0374 1.1058 1.1058 0.5811 0.5811 0.5786 0.2749 0.2749 0.1117 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35742435 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404003.44298729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.44989884 PAW double counting = 62001.24311494 -60381.57643562 entropy T*S EENTRO = 0.00194384 eigenvalues EBANDS = -2356.32247117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60031617 eV energy without entropy = -382.60226000 energy(sigma->0) = -382.60096411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11535 total energy-change (2. order) :-0.5638465E+01 (-0.2539106E+00) number of electron 674.0000010 magnetization 47.5708500 augmentation part 200.4814677 magnetization 32.1956490 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.054752 electrons x Angstroem Tr[quadrupol] -14344.261218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -0.793134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10439E+01 rms(broyden)= 0.10438E+01 rms(prec ) = 0.11006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7389 2.1250 1.3896 1.3896 0.9942 0.5620 0.5620 0.1117 0.2776 0.2776 0.2346 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85910573 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404033.72261696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.11547058 PAW double counting = 61962.27161291 -60341.30247932 entropy T*S EENTRO = 0.00248218 eigenvalues EBANDS = -2332.15155183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.23878077 eV energy without entropy = -388.24126295 energy(sigma->0) = -388.23960817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11116 total energy-change (2. order) :-0.5128248E+01 (-0.1506967E+00) number of electron 674.0000010 magnetization 45.9682887 augmentation part 200.2789120 magnetization 31.1919589 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.080267 electrons x Angstroem Tr[quadrupol] -14344.842995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction 1.162738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86859E+00 rms(broyden)= 0.86856E+00 rms(prec ) = 0.92739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7280 2.1653 1.4293 1.4293 1.0263 0.5256 0.5256 0.5344 0.1117 0.2754 0.2754 0.2358 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81487708 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404058.88921687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.84409535 PAW double counting = 61928.23218093 -60306.22173886 entropy T*S EENTRO = -0.00303630 eigenvalues EBANDS = -2311.83338655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.36702927 eV energy without entropy = -393.36399297 energy(sigma->0) = -393.36601717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) :-0.1367140E+01 (-0.3930586E-01) number of electron 674.0000010 magnetization 43.3513885 augmentation part 200.2309301 magnetization 28.9121812 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.047972 electrons x Angstroem Tr[quadrupol] -14344.707097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 0.551789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76401E+00 rms(broyden)= 0.76400E+00 rms(prec ) = 0.79630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7288 1.9677 1.9334 1.0886 1.0886 0.7067 0.7067 0.5994 0.1117 0.2757 0.2757 0.2934 0.2262 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20404919 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404059.80864607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.18216659 PAW double counting = 61885.30326327 -60262.67132589 entropy T*S EENTRO = -0.00176659 eigenvalues EBANDS = -2311.63110524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.73416879 eV energy without entropy = -394.73240221 energy(sigma->0) = -394.73357993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11239 total energy-change (2. order) :-0.2842383E+01 (-0.7129932E-01) number of electron 674.0000010 magnetization 41.4526540 augmentation part 200.2123218 magnetization 27.7916826 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.006627 electrons x Angstroem Tr[quadrupol] -14344.548613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.036681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66495E+00 rms(broyden)= 0.66494E+00 rms(prec ) = 0.71171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 2.1824 2.1824 0.9593 0.9593 0.8303 0.8303 0.5341 0.4200 0.1117 0.2776 0.2776 0.2548 0.2028 0.2231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68900711 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404056.46179862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.46888646 PAW double counting = 61783.48381599 -60159.54952115 entropy T*S EENTRO = -0.00434984 eigenvalues EBANDS = -2316.89178747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.57655157 eV energy without entropy = -397.57220173 energy(sigma->0) = -397.57510162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11045 total energy-change (2. order) :-0.2051820E+01 (-0.3939390E-01) number of electron 674.0000010 magnetization 40.9639917 augmentation part 200.1986090 magnetization 28.0346372 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.020383 electrons x Angstroem Tr[quadrupol] -14344.587368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.720976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61418E+00 rms(broyden)= 0.61417E+00 rms(prec ) = 0.65885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6976 2.1852 2.1852 0.9661 0.9661 0.8509 0.8509 0.4783 0.4311 0.1117 0.2801 0.2801 0.2634 0.2347 0.2058 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93133856 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404055.71250086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.02431366 PAW double counting = 61723.41261658 -60098.71422973 entropy T*S EENTRO = -0.01463765 eigenvalues EBANDS = -2318.24446816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.62837166 eV energy without entropy = -399.61373401 energy(sigma->0) = -399.62349244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.4027497E+00 (-0.5148669E-02) number of electron 674.0000010 magnetization 38.5410514 augmentation part 200.1919285 magnetization 25.8401574 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.025802 electrons x Angstroem Tr[quadrupol] -14344.651983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.220609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59586E+00 rms(broyden)= 0.59586E+00 rms(prec ) = 0.63314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7531 2.2598 2.2598 1.1090 1.1090 0.9817 0.9817 0.5561 0.5561 0.5846 0.1117 0.2763 0.2763 0.3262 0.2435 0.2023 0.2147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43169881 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404056.06208752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.69732616 PAW double counting = 61720.29254838 -60095.56355367 entropy T*S EENTRO = -0.01789288 eigenvalues EBANDS = -2317.49835660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.03112137 eV energy without entropy = -400.01322849 energy(sigma->0) = -400.02515707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12222 total energy-change (2. order) :-0.1803640E+01 (-0.4094736E-01) number of electron 674.0000010 magnetization 33.9760666 augmentation part 200.1770884 magnetization 22.3667643 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.012112 electrons x Angstroem Tr[quadrupol] -14345.024521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.645265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55889E+00 rms(broyden)= 0.55889E+00 rms(prec ) = 0.57751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8136 3.1904 2.0673 1.4203 1.4203 0.9459 0.9459 0.6654 0.5971 0.5971 0.3872 0.1117 0.2767 0.2767 0.2762 0.2392 0.2016 0.2122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00705800 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404059.82022324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.25489533 PAW double counting = 61726.24917108 -60101.73000311 entropy T*S EENTRO = -0.02271391 eigenvalues EBANDS = -2314.46214164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.83476154 eV energy without entropy = -401.81204763 energy(sigma->0) = -401.82719024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13925 total energy-change (2. order) :-0.3182600E+01 (-0.1179236E+00) number of electron 674.0000010 magnetization 28.3465007 augmentation part 200.1331894 magnetization 18.4253681 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.004604 electrons x Angstroem Tr[quadrupol] -14345.416726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.231543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50295E+00 rms(broyden)= 0.50294E+00 rms(prec ) = 0.52310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 4.6641 2.0862 1.5062 1.5062 0.9051 0.9051 0.7370 0.6508 0.6508 0.4959 0.1117 0.2764 0.2764 0.3335 0.2641 0.2366 0.2023 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42078380 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404060.96572196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.71363498 PAW double counting = 61703.41330370 -60079.03588465 entropy T*S EENTRO = -0.01223854 eigenvalues EBANDS = -2314.24043452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.01736124 eV energy without entropy = -405.00512270 energy(sigma->0) = -405.01328173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14429 total energy-change (2. order) :-0.3804153E+01 (-0.1522742E+00) number of electron 674.0000010 magnetization 23.8773789 augmentation part 200.0410814 magnetization 16.0877520 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.027413 electrons x Angstroem Tr[quadrupol] -14345.531676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.133204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59467E+00 rms(broyden)= 0.59466E+00 rms(prec ) = 0.64716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9709 6.5190 2.0773 1.5836 1.5836 0.9381 0.9381 0.6668 0.6668 0.6944 0.4706 0.4706 0.1117 0.2767 0.2767 0.3050 0.2447 0.2178 0.2017 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51910099 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404051.06198157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65029633 PAW double counting = 61629.93304352 -60005.44357549 entropy T*S EENTRO = -0.02324383 eigenvalues EBANDS = -2324.08434965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.82151375 eV energy without entropy = -408.79826992 energy(sigma->0) = -408.81376581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13631 total energy-change (2. order) :-0.2037821E+01 (-0.7517899E-01) number of electron 674.0000010 magnetization 21.5294590 augmentation part 200.0236595 magnetization 15.6981826 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.048861 electrons x Angstroem Tr[quadrupol] -14345.561363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -1.728294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58941E+00 rms(broyden)= 0.58940E+00 rms(prec ) = 0.63851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 7.1876 2.0620 1.6156 1.6156 0.9816 0.9816 0.6765 0.6765 0.6426 0.4739 0.4739 0.1117 0.2770 0.2770 0.3169 0.2505 0.2248 0.2016 0.2057 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92396288 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404037.64463688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79882622 PAW double counting = 61580.53874710 -59956.25322293 entropy T*S EENTRO = -0.02912877 eigenvalues EBANDS = -2336.88307803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85933447 eV energy without entropy = -410.83020570 energy(sigma->0) = -410.84962488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11526 total energy-change (2. order) :-0.9483634E+00 (-0.1644941E-01) number of electron 674.0000010 magnetization 22.2243348 augmentation part 200.0217748 magnetization 17.6090113 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.059350 electrons x Angstroem Tr[quadrupol] -14345.532645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -2.099282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58541E+00 rms(broyden)= 0.58540E+00 rms(prec ) = 0.62572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 7.0578 2.0814 1.5704 1.5704 0.9343 0.9343 0.4209 0.6530 0.6530 0.6784 0.5573 0.5573 0.1117 0.2767 0.2767 0.3206 0.2562 0.2343 0.2021 0.2095 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.55294173 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404028.87780364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81576517 PAW double counting = 61565.38326010 -59941.39964845 entropy T*S EENTRO = -0.02510908 eigenvalues EBANDS = -2344.94629962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80769783 eV energy without entropy = -411.78258875 energy(sigma->0) = -411.79932814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) :-0.1317312E+00 (-0.1693003E-02) number of electron 674.0000010 magnetization 24.5448684 augmentation part 200.0270360 magnetization 19.4936950 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.053954 electrons x Angstroem Tr[quadrupol] -14345.568035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -1.747454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56469E+00 rms(broyden)= 0.56469E+00 rms(prec ) = 0.60243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9562 6.9459 2.0843 1.4630 1.5261 1.5261 0.9168 0.9168 0.7184 0.6262 0.6262 0.6299 0.6299 0.1117 0.3633 0.2765 0.2765 0.3155 0.2542 0.2373 0.2022 0.2101 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90478791 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404031.93638712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.69960786 PAW double counting = 61567.79457814 -59943.69352482 entropy T*S EENTRO = -0.02830728 eigenvalues EBANDS = -2342.36937973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93942908 eV energy without entropy = -411.91112180 energy(sigma->0) = -411.92999332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11463 total energy-change (2. order) : 0.3488777E+00 (-0.7072947E-02) number of electron 674.0000010 magnetization 26.5359514 augmentation part 200.0299074 magnetization 20.0612581 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.042765 electrons x Angstroem Tr[quadrupol] -14345.678891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -1.385076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51884E+00 rms(broyden)= 0.51883E+00 rms(prec ) = 0.54870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9771 6.8063 2.5983 2.0692 1.5057 1.5057 0.9430 0.9430 0.6511 0.6511 0.6716 0.6716 0.6785 0.4340 0.1117 0.2765 0.2765 0.3277 0.2740 0.2531 0.2339 0.2022 0.2096 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26719768 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404040.20129840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14679041 PAW double counting = 61583.12526098 -59958.93482632 entropy T*S EENTRO = -0.02727016 eigenvalues EBANDS = -2334.65560148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59055134 eV energy without entropy = -411.56328119 energy(sigma->0) = -411.58146129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) : 0.5980930E-01 (-0.3888664E-02) number of electron 674.0000010 magnetization 31.9661360 augmentation part 200.0342711 magnetization 24.4151995 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.040371 electrons x Angstroem Tr[quadrupol] -14345.741372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -1.307542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49738E+00 rms(broyden)= 0.49738E+00 rms(prec ) = 0.52475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0536 6.5567 5.0550 2.0239 1.4784 1.4784 1.0583 1.0583 0.7430 0.7430 0.6722 0.6722 0.5852 0.5537 0.1117 0.3664 0.2766 0.2766 0.3084 0.2544 0.2363 0.2100 0.2022 0.1797 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34473778 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404044.15266509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31613026 PAW double counting = 61603.30929338 -59979.31188075 entropy T*S EENTRO = -0.01989551 eigenvalues EBANDS = -2330.70565807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53074205 eV energy without entropy = -411.51084654 energy(sigma->0) = -411.52411021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13240 total energy-change (2. order) : 0.2710068E+00 (-0.1576716E-01) number of electron 674.0000010 magnetization 31.7227344 augmentation part 200.0392489 magnetization 22.1576202 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.038197 electrons x Angstroem Tr[quadrupol] -14345.879252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -1.123152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58417E+00 rms(broyden)= 0.58416E+00 rms(prec ) = 0.60059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0006 6.6509 4.5520 2.0275 1.4736 1.4736 1.0549 1.0549 0.7444 0.7444 0.6782 0.6782 0.5868 0.5634 0.1117 0.3647 0.2766 0.2766 0.3078 0.2543 0.2364 0.2099 0.2022 0.1795 0.1858 0.1264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.52913216 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404049.69542715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.97327312 PAW double counting = 61665.08424323 -60041.93266314 entropy T*S EENTRO = -0.00882079 eigenvalues EBANDS = -2324.89866860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25973522 eV energy without entropy = -411.25091443 energy(sigma->0) = -411.25679495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) :-0.9177890E-01 (-0.3802437E-03) number of electron 674.0000010 magnetization 21.9178263 augmentation part 200.0386491 magnetization 12.4178872 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.037734 electrons x Angstroem Tr[quadrupol] -14345.870001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.109536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57748E+00 rms(broyden)= 0.57748E+00 rms(prec ) = 0.59404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0085 7.9509 2.0097 2.0097 2.0473 1.4995 1.4995 1.1071 1.1071 0.7902 0.7902 0.6739 0.6739 0.5700 0.5700 0.1117 0.3766 0.2765 0.2765 0.3207 0.2950 0.2534 0.2367 0.2100 0.2022 0.1789 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54274961 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404049.22550554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86736589 PAW double counting = 61662.35104069 -60039.16007174 entropy T*S EENTRO = -0.00882333 eigenvalues EBANDS = -2325.40746566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35151412 eV energy without entropy = -411.34269079 energy(sigma->0) = -411.34857301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16276 total energy-change (2. order) :-0.9724964E+00 (-0.4962111E-01) number of electron 674.0000010 magnetization 11.8561997 augmentation part 200.0491378 magnetization 6.0972952 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.019391 electrons x Angstroem Tr[quadrupol] -14345.233690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.628041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48007E+00 rms(broyden)= 0.48004E+00 rms(prec ) = 0.48885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 12.7108 2.3761 2.3761 2.1089 1.4980 1.4980 1.2444 1.2444 0.7499 0.7499 0.6849 0.6849 0.6274 0.6274 0.5422 0.1117 0.3596 0.2765 0.2765 0.3120 0.2701 0.2561 0.2361 0.2099 0.2022 0.1789 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02427514 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -404012.71202404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44790734 PAW double counting = 61559.46053362 -59936.13205871 entropy T*S EENTRO = -0.03109133 eigenvalues EBANDS = -2362.07074847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.32401050 eV energy without entropy = -412.29291917 energy(sigma->0) = -412.31364672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16709 total energy-change (2. order) : 0.3086569E+00 (-0.4176300E-01) number of electron 674.0000010 magnetization 5.2175661 augmentation part 200.0969093 magnetization 3.4873285 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.016280 electrons x Angstroem Tr[quadrupol] -14344.223585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.332978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48286E+00 rms(broyden)= 0.48283E+00 rms(prec ) = 0.49159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 15.8920 2.3512 2.3512 2.1456 1.5319 1.5319 1.2310 1.2310 0.7382 0.7382 0.6447 0.6447 0.6644 0.6644 0.5563 0.1117 0.3551 0.2766 0.2766 0.3148 0.2934 0.2689 0.2406 0.2406 0.2022 0.2100 0.1831 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98529757 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403965.06741888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44875947 PAW double counting = 61469.43844672 -59846.43449770 entropy T*S EENTRO = 0.00821035 eigenvalues EBANDS = -2410.08334706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01535358 eV energy without entropy = -412.02356393 energy(sigma->0) = -412.01809036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15384 total energy-change (2. order) :-0.1033952E+01 (-0.1762295E-01) number of electron 674.0000010 magnetization 5.0666569 augmentation part 200.1374930 magnetization 4.2391462 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.031047 electrons x Angstroem Tr[quadrupol] -14343.661901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 0.727638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32681E+00 rms(broyden)= 0.32680E+00 rms(prec ) = 0.33766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 15.8638 2.3419 2.3419 2.1367 1.5463 1.5463 1.2218 1.2218 0.7321 0.7321 0.6989 0.6309 0.6309 0.6084 0.5678 0.1117 0.3465 0.2766 0.2766 0.3068 0.2747 0.2747 0.2377 0.2377 0.2106 0.2022 0.1770 0.1781 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37993710 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403937.74882950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30176884 PAW double counting = 61420.85119888 -59797.90655197 entropy T*S EENTRO = 0.00761552 eigenvalues EBANDS = -2437.62364043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04930563 eV energy without entropy = -413.05692115 energy(sigma->0) = -413.05184413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10650 total energy-change (2. order) :-0.2505677E+00 (-0.5275891E-03) number of electron 674.0000010 magnetization 5.8264584 augmentation part 200.1378924 magnetization 5.0469336 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.031230 electrons x Angstroem Tr[quadrupol] -14343.616729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.731936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29127E+00 rms(broyden)= 0.29127E+00 rms(prec ) = 0.29867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 15.6564 2.3546 2.3546 2.0982 1.5657 1.5657 1.2229 1.2229 0.7145 0.7145 0.7264 0.6290 0.6290 0.4820 0.4820 0.5835 0.5595 0.1117 0.3562 0.2765 0.2765 0.3087 0.2702 0.2582 0.2357 0.2022 0.2089 0.2079 0.1789 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38423504 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403935.86945562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03593440 PAW double counting = 61428.93936014 -59806.04131766 entropy T*S EENTRO = 0.00630388 eigenvalues EBANDS = -2439.44412941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29987328 eV energy without entropy = -413.30617716 energy(sigma->0) = -413.30197458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.2486631E+00 (-0.5099397E-03) number of electron 674.0000010 magnetization 4.8531328 augmentation part 200.1377915 magnetization 3.9839845 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.031608 electrons x Angstroem Tr[quadrupol] -14343.607552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.740787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27487E+00 rms(broyden)= 0.27487E+00 rms(prec ) = 0.28304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 18.3648 2.3656 2.3656 1.8545 1.7710 1.7710 1.2624 1.2624 0.9604 0.9604 0.6934 0.6934 0.6755 0.6755 0.6438 0.6438 0.5521 0.1117 0.3682 0.2765 0.2765 0.3294 0.3047 0.2581 0.2513 0.2366 0.2100 0.2022 0.1831 0.1789 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39308466 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403935.47777007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76400075 PAW double counting = 61453.40737142 -59830.68687527 entropy T*S EENTRO = 0.00842386 eigenvalues EBANDS = -2439.64596768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54853638 eV energy without entropy = -413.55696024 energy(sigma->0) = -413.55134434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14203 total energy-change (2. order) :-0.8937137E+00 (-0.4360529E-02) number of electron 674.0000010 magnetization 2.5574612 augmentation part 200.1903660 magnetization 1.9164081 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.057094 electrons x Angstroem Tr[quadrupol] -14343.058528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 1.338101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18350E+00 rms(broyden)= 0.18350E+00 rms(prec ) = 0.19028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 20.6099 2.1906 2.1906 2.0470 2.0470 1.6390 1.3506 1.3506 1.0216 1.0216 0.7465 0.7465 0.6631 0.6631 0.6219 0.6219 0.6136 0.4838 0.1117 0.3647 0.2765 0.2765 0.3128 0.2881 0.2518 0.2518 0.2364 0.2099 0.2022 0.1834 0.1789 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99033257 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403911.48028546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59406544 PAW double counting = 61520.73088950 -59899.02034972 entropy T*S EENTRO = 0.00510947 eigenvalues EBANDS = -2462.95120787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44225012 eV energy without entropy = -414.44735959 energy(sigma->0) = -414.44395328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13709 total energy-change (2. order) :-0.6358368E+00 (-0.3427792E-02) number of electron 674.0000010 magnetization 1.7486005 augmentation part 200.2278619 magnetization 1.5390951 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.076726 electrons x Angstroem Tr[quadrupol] -14342.445296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000172 eV added-field ion interaction 1.340365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11438E+00 rms(broyden)= 0.11438E+00 rms(prec ) = 0.12051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 21.1933 2.1431 2.1431 2.1808 2.1808 1.6046 1.4073 1.4073 1.0972 1.0972 0.8028 0.8028 0.6621 0.6621 0.7072 0.6127 0.6127 0.5009 0.1117 0.3679 0.2765 0.2765 0.3393 0.3075 0.2822 0.2545 0.2518 0.2366 0.2099 0.2022 0.1833 0.1789 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99251995 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403888.49753103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78496947 PAW double counting = 61532.16917837 -59910.86431148 entropy T*S EENTRO = -0.00095476 eigenvalues EBANDS = -2485.35115335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07808689 eV energy without entropy = -415.07713213 energy(sigma->0) = -415.07776864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12567 total energy-change (2. order) :-0.6732266E+00 (-0.2157500E-02) number of electron 674.0000010 magnetization 1.6042747 augmentation part 200.2336884 magnetization 1.5397552 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.111314 electrons x Angstroem Tr[quadrupol] -14342.073714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction 5.265825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77280E-01 rms(broyden)= 0.77277E-01 rms(prec ) = 0.84803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 21.6213 2.0846 2.0846 2.3393 2.3393 1.4828 1.4828 1.5542 1.1426 1.1426 0.8551 0.8551 0.6671 0.6671 0.7123 0.6388 0.6388 0.5467 0.5467 0.1117 0.3715 0.2765 0.2765 0.3390 0.3061 0.2776 0.2503 0.2503 0.2365 0.2099 0.2022 0.1833 0.1789 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.91778942 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403870.61093738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04364729 PAW double counting = 61540.47133468 -59919.23479829 entropy T*S EENTRO = -0.00161242 eigenvalues EBANDS = -2507.02593270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75131345 eV energy without entropy = -415.74970103 energy(sigma->0) = -415.75077598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12171 total energy-change (2. order) :-0.3495756E+00 (-0.1823755E-02) number of electron 674.0000010 magnetization 1.3976411 augmentation part 200.2329590 magnetization 1.3486889 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.131189 electrons x Angstroem Tr[quadrupol] -14341.713796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000504 eV added-field ion interaction 7.771681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84747E-01 rms(broyden)= 0.84745E-01 rms(prec ) = 0.96089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 22.0517 2.5203 2.5203 2.0643 2.0643 1.3475 1.3475 1.3229 1.2868 1.2868 0.9204 0.9204 0.6965 0.6965 0.6882 0.6882 0.6558 0.5744 0.5744 0.1117 0.3677 0.3613 0.2765 0.2765 0.3096 0.2843 0.2022 0.2099 0.2541 0.2541 0.2367 0.2436 0.1833 0.1789 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.42350419 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403856.94530462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67262129 PAW double counting = 61549.53275387 -59928.26709355 entropy T*S EENTRO = -0.00161612 eigenvalues EBANDS = -2523.20495007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10088906 eV energy without entropy = -416.09927294 energy(sigma->0) = -416.10035035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11799 total energy-change (2. order) :-0.1054630E-01 (-0.1381022E-02) number of electron 674.0000010 magnetization 1.0706218 augmentation part 200.2345099 magnetization 1.0506858 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.139103 electrons x Angstroem Tr[quadrupol] -14341.280208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000566 eV added-field ion interaction 8.655563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87757E-01 rms(broyden)= 0.87756E-01 rms(prec ) = 0.95591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 22.4220 2.5830 2.5830 2.0643 2.0643 1.5889 1.5889 1.3161 1.3161 0.9645 0.9645 0.9884 0.7558 0.7558 0.6646 0.6646 0.6244 0.5718 0.5718 0.4611 0.1117 0.3784 0.2765 0.2765 0.3293 0.3048 0.2775 0.2526 0.2484 0.2366 0.2099 0.2022 0.1674 0.1833 0.1789 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.30732361 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403843.40790252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63338640 PAW double counting = 61557.81466892 -59936.52904553 entropy T*S EENTRO = -0.00132747 eigenvalues EBANDS = -2537.61773471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11143536 eV energy without entropy = -416.11010788 energy(sigma->0) = -416.11099287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11301 total energy-change (2. order) : 0.1843625E-01 (-0.7880565E-03) number of electron 674.0000010 magnetization 0.7833752 augmentation part 200.2369540 magnetization 0.8106729 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.139069 electrons x Angstroem Tr[quadrupol] -14340.901442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000566 eV added-field ion interaction 8.238540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69991E-01 rms(broyden)= 0.69990E-01 rms(prec ) = 0.72999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 22.7420 2.6206 2.6206 2.3756 2.0718 2.0718 1.3319 1.3319 1.4029 1.0228 1.0228 0.9162 0.8162 0.8162 0.6612 0.6612 0.6452 0.6137 0.6137 0.5174 0.1117 0.3903 0.3557 0.2765 0.2765 0.3116 0.2982 0.2747 0.2517 0.2490 0.2366 0.2099 0.2022 0.1833 0.1789 0.1674 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.89030095 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403832.86025597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63582218 PAW double counting = 61556.33330773 -59934.97011961 entropy T*S EENTRO = -0.00140604 eigenvalues EBANDS = -2547.80984429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09299911 eV energy without entropy = -416.09159307 energy(sigma->0) = -416.09253043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11708 total energy-change (2. order) :-0.1079001E+00 (-0.9971679E-03) number of electron 674.0000010 magnetization 0.6032925 augmentation part 200.2365435 magnetization 0.6480161 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.137489 electrons x Angstroem Tr[quadrupol] -14340.507013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000553 eV added-field ion interaction 8.144938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61352E-01 rms(broyden)= 0.61351E-01 rms(prec ) = 0.65841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 22.9177 2.6781 2.6781 2.6758 2.0840 2.0840 1.3812 1.3812 1.4587 1.0572 1.0572 0.8475 0.8475 0.8191 0.6690 0.6690 0.6483 0.6483 0.6413 0.5372 0.5031 0.1117 0.3714 0.2765 0.2765 0.3441 0.3087 0.2919 0.2693 0.2365 0.2517 0.2486 0.2099 0.2022 0.1833 0.1789 0.1674 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.79671180 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403821.22497170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53424932 PAW double counting = 61543.72355804 -59922.14589588 entropy T*S EENTRO = -0.00068257 eigenvalues EBANDS = -2559.57306414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20089918 eV energy without entropy = -416.20021661 energy(sigma->0) = -416.20067166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11886 total energy-change (2. order) :-0.1167846E+00 (-0.9332212E-03) number of electron 674.0000010 magnetization 0.4741297 augmentation part 200.2343727 magnetization 0.5147483 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.131682 electrons x Angstroem Tr[quadrupol] -14340.120357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction 7.800890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55357E-01 rms(broyden)= 0.55357E-01 rms(prec ) = 0.60246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 23.0520 4.3696 2.0833 2.0833 2.2265 2.2265 1.9346 1.3795 1.3795 1.0810 1.0810 0.8892 0.8892 0.8343 0.8343 0.6775 0.6775 0.6814 0.6317 0.6317 0.5181 0.3918 0.1117 0.3605 0.2765 0.2765 0.3177 0.3032 0.2804 0.2365 0.2545 0.2521 0.2504 0.2099 0.2022 0.1833 0.1789 0.1674 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.45270963 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403810.21418119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41556709 PAW double counting = 61537.49085963 -59915.76796490 entropy T*S EENTRO = -0.00011335 eigenvalues EBANDS = -2570.38375666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31768380 eV energy without entropy = -416.31757044 energy(sigma->0) = -416.31764601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12252 total energy-change (2. order) :-0.9758152E-01 (-0.1122443E-02) number of electron 674.0000010 magnetization 0.4467300 augmentation part 200.2318459 magnetization 0.4570712 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.116943 electrons x Angstroem Tr[quadrupol] -14339.559187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction 6.229958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39638E-01 rms(broyden)= 0.39637E-01 rms(prec ) = 0.44812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 23.1321 5.2910 2.3833 2.3833 2.0729 2.0729 2.0181 1.3352 1.3352 1.0668 1.0668 0.9857 0.9857 0.8268 0.8268 0.7512 0.6711 0.6711 0.6196 0.6196 0.4908 0.4908 0.1117 0.3613 0.3613 0.2765 0.2765 0.3094 0.3016 0.2776 0.2365 0.2535 0.2494 0.2494 0.2099 0.2022 0.1833 0.1789 0.1674 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.88188537 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403795.40846804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28920136 PAW double counting = 61539.26595056 -59917.48200762 entropy T*S EENTRO = -0.00045444 eigenvalues EBANDS = -2583.65056846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41526531 eV energy without entropy = -416.41481087 energy(sigma->0) = -416.41511383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11122 total energy-change (2. order) :-0.7929524E-01 (-0.2858265E-03) number of electron 674.0000010 magnetization 0.3183813 augmentation part 200.2310040 magnetization 0.3033994 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.109038 electrons x Angstroem Tr[quadrupol] -14339.360195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction 5.483495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29864E-01 rms(broyden)= 0.29863E-01 rms(prec ) = 0.34914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 23.2582 5.9768 2.5195 2.5195 2.0707 2.0707 1.9797 1.3429 1.3429 1.1291 1.1291 0.9969 0.9969 0.8282 0.8282 0.8169 0.6703 0.6703 0.6163 0.6163 0.5360 0.5360 0.1117 0.3903 0.3903 0.3488 0.2765 0.2765 0.3076 0.3019 0.2766 0.2022 0.2099 0.2366 0.2507 0.2507 0.2466 0.1833 0.1789 0.1674 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.13547476 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403789.82987558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18786286 PAW double counting = 61540.72834910 -59918.95835133 entropy T*S EENTRO = -0.00055965 eigenvalues EBANDS = -2588.44665666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49456056 eV energy without entropy = -416.49400091 energy(sigma->0) = -416.49437401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.7097574E-01 (-0.1311096E-03) number of electron 674.0000010 magnetization 0.0331728 augmentation part 200.2327702 magnetization 0.0236570 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.101278 electrons x Angstroem Tr[quadrupol] -14339.272525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction 4.791043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21589E-01 rms(broyden)= 0.21589E-01 rms(prec ) = 0.24485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4815 23.4346 8.1051 2.6037 2.6037 2.0709 2.0709 1.8362 1.8362 1.3540 1.3540 1.3166 1.0051 1.0051 0.8376 0.8376 0.6728 0.6728 0.7395 0.7395 0.6416 0.6416 0.6293 0.5000 0.1117 0.3934 0.3626 0.2765 0.2765 0.3273 0.3052 0.2967 0.2737 0.2022 0.2099 0.2365 0.2522 0.2477 0.2471 0.1833 0.1789 0.1674 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.44306978 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403787.52974833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10046924 PAW double counting = 61541.72919957 -59919.99502455 entropy T*S EENTRO = -0.00078016 eigenvalues EBANDS = -2590.00191781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56553630 eV energy without entropy = -416.56475614 energy(sigma->0) = -416.56527624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11677 total energy-change (2. order) :-0.1495551E+00 (-0.2830472E-03) number of electron 674.0000010 magnetization -0.0974455 augmentation part 200.2330407 magnetization -0.0776215 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.085331 electrons x Angstroem Tr[quadrupol] -14339.142932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction 3.782090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15232E-01 rms(broyden)= 0.15231E-01 rms(prec ) = 0.17352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 23.5301 9.6662 2.6053 2.6053 2.0701 2.0701 2.0132 2.0132 1.3567 1.3567 1.2995 1.0113 1.0113 0.8393 0.8393 0.7993 0.7993 0.6719 0.6719 0.6211 0.6211 0.5962 0.4971 0.4971 0.1117 0.3808 0.3662 0.2765 0.2765 0.3234 0.3004 0.3004 0.2737 0.2022 0.2099 0.2365 0.2518 0.2486 0.2465 0.1833 0.1789 0.1674 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.43420396 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403784.99318636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95111048 PAW double counting = 61543.92031195 -59922.20145490 entropy T*S EENTRO = -0.00086020 eigenvalues EBANDS = -2591.51441228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71509140 eV energy without entropy = -416.71423121 energy(sigma->0) = -416.71480467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10922 total energy-change (2. order) :-0.6543576E-01 (-0.8863955E-04) number of electron 674.0000010 magnetization -0.1011327 augmentation part 200.2344083 magnetization -0.0644517 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.076767 electrons x Angstroem Tr[quadrupol] -14339.086275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000172 eV added-field ion interaction 3.173441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11809E-01 rms(broyden)= 0.11808E-01 rms(prec ) = 0.13372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5112 23.4663 10.6590 2.6057 2.6057 2.0722 2.0722 2.1278 1.8319 1.3627 1.3627 1.3892 1.0128 1.0128 0.9177 0.9177 0.8319 0.8319 0.6712 0.6712 0.6364 0.6364 0.6239 0.6239 0.5099 0.1117 0.3898 0.3674 0.2765 0.2765 0.3388 0.3154 0.3050 0.2946 0.2728 0.2022 0.2099 0.2365 0.2520 0.2488 0.2459 0.1833 0.1789 0.1674 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82559602 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403784.01785942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88918783 PAW double counting = 61544.60476749 -59922.88795702 entropy T*S EENTRO = -0.00083946 eigenvalues EBANDS = -2591.88261855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78052717 eV energy without entropy = -416.77968770 energy(sigma->0) = -416.78024734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) :-0.1322109E-01 (-0.2924505E-04) number of electron 674.0000010 magnetization -0.0643265 augmentation part 200.2355303 magnetization -0.0312154 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.070606 electrons x Angstroem Tr[quadrupol] -14339.089100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 2.708097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94070E-02 rms(broyden)= 0.94068E-02 rms(prec ) = 0.10117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5379 23.4710 10.9833 2.5983 2.2954 1.8199 1.8199 1.6125 1.6125 1.3280 1.3280 1.2666 0.8487 0.8487 0.7804 0.7804 0.6107 0.6107 0.5320 0.5320 0.5443 0.4512 0.3935 0.3638 0.3309 0.1665 0.1674 0.1804 0.1804 0.1905 0.2004 0.2095 0.2996 0.2996 0.3069 0.2919 0.2731 0.2492 0.2492 0.2414 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36027806 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403784.50929827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87888562 PAW double counting = 61544.76876157 -59923.06749224 entropy T*S EENTRO = -0.00076759 eigenvalues EBANDS = -2590.91331135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79374825 eV energy without entropy = -416.79298066 energy(sigma->0) = -416.79349239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10023 total energy-change (2. order) :-0.2128331E-02 (-0.1250004E-04) number of electron 674.0000010 magnetization -0.0189088 augmentation part 200.2362988 magnetization 0.0055758 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.066200 electrons x Angstroem Tr[quadrupol] -14339.122078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction 2.539111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62580E-02 rms(broyden)= 0.62578E-02 rms(prec ) = 0.66911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 23.3211 11.3863 2.6070 2.4583 1.8107 1.8107 1.6426 1.6426 1.3461 1.3461 1.4126 0.8825 0.8825 0.8030 0.8030 0.6191 0.5864 0.5864 0.5351 0.5351 0.4986 0.3980 0.3708 0.3624 0.3057 0.3057 0.3171 0.3057 0.1665 0.1674 0.1806 0.1806 0.1965 0.1965 0.2092 0.2756 0.2679 0.2488 0.2488 0.2430 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.19131024 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403785.64081999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87802599 PAW double counting = 61545.70431505 -59924.03501302 entropy T*S EENTRO = -0.00084081 eigenvalues EBANDS = -2589.58204999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79587658 eV energy without entropy = -416.79503577 energy(sigma->0) = -416.79559631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9650 total energy-change (2. order) :-0.2149956E-02 (-0.9445195E-05) number of electron 674.0000010 magnetization 0.0094289 augmentation part 200.2352128 magnetization 0.0216410 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.060616 electrons x Angstroem Tr[quadrupol] -14339.145670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 2.144078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46172E-02 rms(broyden)= 0.46169E-02 rms(prec ) = 0.57271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 23.2016 11.7140 2.7441 1.8182 1.8182 2.2923 1.6799 1.6799 1.3222 1.3222 1.3636 0.9219 0.9219 0.9109 0.9109 0.6402 0.6227 0.6227 0.5363 0.5363 0.5733 0.4802 0.3947 0.3642 0.3407 0.3168 0.3033 0.3033 0.3053 0.1665 0.1674 0.1806 0.1806 0.1964 0.1964 0.2091 0.2728 0.2555 0.2428 0.2489 0.2489 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79629769 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403786.98709236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88356905 PAW double counting = 61545.32590903 -59923.66159633 entropy T*S EENTRO = -0.00089644 eigenvalues EBANDS = -2587.84341313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79802654 eV energy without entropy = -416.79713010 energy(sigma->0) = -416.79772773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8413 total energy-change (2. order) :-0.1588710E-02 (-0.4773541E-05) number of electron 674.0000010 magnetization 0.0129721 augmentation part 200.2340384 magnetization 0.0163192 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.057241 electrons x Angstroem Tr[quadrupol] -14339.169467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 2.024688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32795E-02 rms(broyden)= 0.32792E-02 rms(prec ) = 0.41786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 23.1891 11.9145 2.8138 1.8171 1.8171 1.9928 1.9928 1.5941 1.5941 1.2201 1.2201 1.1072 1.1072 0.9051 0.9051 0.8025 0.6385 0.6059 0.6059 0.5366 0.5366 0.5046 0.4060 0.3931 0.3643 0.1665 0.1674 0.1794 0.1794 0.1873 0.1998 0.2093 0.3298 0.2987 0.2987 0.3110 0.3051 0.2727 0.2400 0.2458 0.2505 0.2500 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.67691962 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403788.02698652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88868173 PAW double counting = 61544.23668265 -59922.56799447 entropy T*S EENTRO = -0.00091235 eigenvalues EBANDS = -2586.69520186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79961525 eV energy without entropy = -416.79870290 energy(sigma->0) = -416.79931113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7853 total energy-change (2. order) :-0.1695859E-02 (-0.3352016E-05) number of electron 674.0000010 magnetization 0.0019790 augmentation part 200.2334439 magnetization 0.0021996 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.053720 electrons x Angstroem Tr[quadrupol] -14339.183117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 1.739876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23340E-02 rms(broyden)= 0.23337E-02 rms(prec ) = 0.27364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 23.2261 11.9868 2.8939 1.8317 1.8317 2.3012 2.3012 1.6267 1.6267 1.3202 1.3202 0.9047 0.9047 1.0009 1.0009 0.8963 0.5479 0.5479 0.6107 0.6107 0.6147 0.6147 0.4773 0.3959 0.3608 0.3608 0.1665 0.1675 0.1785 0.1785 0.1864 0.2000 0.2093 0.3220 0.3001 0.3001 0.3047 0.2892 0.2723 0.2402 0.2489 0.2489 0.2491 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39211850 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403788.90823767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89168940 PAW double counting = 61542.90146954 -59921.22907335 entropy T*S EENTRO = -0.00090537 eigenvalues EBANDS = -2585.53756811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80131111 eV energy without entropy = -416.80040574 energy(sigma->0) = -416.80100932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7272 total energy-change (2. order) :-0.1143411E-02 (-0.2004465E-05) number of electron 674.0000010 magnetization 0.0119650 augmentation part 200.2335007 magnetization 0.0138806 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.050922 electrons x Angstroem Tr[quadrupol] -14339.190427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 1.497304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20598E-02 rms(broyden)= 0.20595E-02 rms(prec ) = 0.24219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 15.6244 11.9570 2.6105 2.4214 2.0937 1.6363 1.6363 1.5593 1.5593 1.2046 0.9255 0.9255 0.8495 0.8495 0.7682 0.6613 0.5582 0.5582 0.4945 0.4945 0.4123 0.4123 0.3914 0.1413 0.3421 0.1662 0.1668 0.1788 0.1840 0.2108 0.3248 0.3026 0.2990 0.2784 0.2741 0.2616 0.2344 0.2441 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14955569 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403789.51613824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89246917 PAW double counting = 61542.07571477 -59920.40405091 entropy T*S EENTRO = -0.00090537 eigenvalues EBANDS = -2584.68829558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80245452 eV energy without entropy = -416.80154915 energy(sigma->0) = -416.80215273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6888 total energy-change (2. order) :-0.5333303E-03 (-0.1468821E-05) number of electron 674.0000010 magnetization -0.0062139 augmentation part 200.2331291 magnetization -0.0060829 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.048451 electrons x Angstroem Tr[quadrupol] -14339.201550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 1.280109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13407E-02 rms(broyden)= 0.13402E-02 rms(prec ) = 0.15583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 16.1065 11.9764 2.8353 2.4814 2.1834 1.5899 1.5899 1.6437 1.6437 0.9521 0.9521 1.0425 0.8947 0.8947 0.7679 0.6844 0.6844 0.5462 0.5462 0.4925 0.4925 0.4022 0.4022 0.1414 0.3786 0.1668 0.1663 0.1788 0.1841 0.2107 0.3302 0.3218 0.3002 0.3002 0.2755 0.2712 0.2613 0.2346 0.2434 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93236733 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403790.30772757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89523216 PAW double counting = 61541.86941248 -59920.19800835 entropy T*S EENTRO = -0.00090290 eigenvalues EBANDS = -2583.68255695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80298785 eV energy without entropy = -416.80208495 energy(sigma->0) = -416.80268688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6617 total energy-change (2. order) :-0.8133926E-03 (-0.6836979E-06) number of electron 674.0000010 magnetization -0.0173456 augmentation part 200.2331509 magnetization -0.0141407 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.047081 electrons x Angstroem Tr[quadrupol] -14339.190468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 0.962966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13738E-02 rms(broyden)= 0.13734E-02 rms(prec ) = 0.17098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 16.0925 12.0364 2.8917 2.5051 2.2731 1.6211 1.6211 1.6628 1.6628 0.9132 0.9132 0.9773 0.9773 0.9782 0.8667 0.8667 0.7084 0.5458 0.5458 0.5098 0.5098 0.4108 0.4108 0.3836 0.1490 0.3685 0.1662 0.1668 0.1843 0.1787 0.2109 0.3296 0.3142 0.2993 0.2993 0.2345 0.2753 0.2613 0.2696 0.2434 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61522822 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403790.52311767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89516046 PAW double counting = 61541.57571771 -59919.90437089 entropy T*S EENTRO = -0.00090111 eigenvalues EBANDS = -2583.15071393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80380124 eV energy without entropy = -416.80290013 energy(sigma->0) = -416.80350087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6375 total energy-change (2. order) :-0.6296255E-03 (-0.4332736E-06) number of electron 674.0000010 magnetization -0.0123188 augmentation part 200.2331849 magnetization -0.0072393 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.046348 electrons x Angstroem Tr[quadrupol] -14339.177467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 0.671391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13809E-02 rms(broyden)= 0.13805E-02 rms(prec ) = 0.15446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 16.2697 12.1492 3.0239 2.5829 2.2770 1.5925 1.5925 1.7606 1.7606 1.1532 1.1532 1.0121 1.0121 0.8741 0.8741 0.7869 0.6855 0.5804 0.5804 0.5369 0.4754 0.4754 0.4100 0.4100 0.3809 0.1562 0.1662 0.1668 0.1786 0.1847 0.3354 0.3234 0.2121 0.2993 0.2993 0.2937 0.2756 0.2660 0.2615 0.2346 0.2426 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32365577 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403790.66653460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89512237 PAW double counting = 61541.54557971 -59919.87475873 entropy T*S EENTRO = -0.00089652 eigenvalues EBANDS = -2582.71579483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80443087 eV energy without entropy = -416.80353435 energy(sigma->0) = -416.80413203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5818 total energy-change (2. order) :-0.4014440E-03 (-0.4728964E-06) number of electron 674.0000010 magnetization -0.0063292 augmentation part 200.2331152 magnetization -0.0024469 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.043906 electrons x Angstroem Tr[quadrupol] -14339.266672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 2.339038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16977E-02 rms(broyden)= 0.16973E-02 rms(prec ) = 0.23594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 16.3434 12.1603 3.4169 2.5891 2.0794 1.9548 1.9548 1.5540 1.5540 1.0681 1.0681 1.1195 1.1195 0.8727 0.8727 0.8006 0.7122 0.7122 0.5704 0.5704 0.4738 0.4738 0.4983 0.0977 0.4195 0.3741 0.3741 0.1674 0.1665 0.1788 0.1836 0.2114 0.3340 0.3143 0.2983 0.2983 0.2940 0.2337 0.2757 0.2607 0.2658 0.2431 0.2484 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.99130892 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403790.91772569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89580206 PAW double counting = 61541.65690971 -59919.98721293 entropy T*S EENTRO = -0.00089761 eigenvalues EBANDS = -2584.13221273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80483231 eV energy without entropy = -416.80393470 energy(sigma->0) = -416.80453311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5187 total energy-change (2. order) :-0.1527662E-03 (-0.2604234E-06) number of electron 674.0000010 magnetization -0.0092246 augmentation part 200.2330740 magnetization -0.0068407 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.042474 electrons x Angstroem Tr[quadrupol] -14339.301317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 2.896348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12488E-02 rms(broyden)= 0.12483E-02 rms(prec ) = 0.18331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 11.1412 11.1412 3.7405 2.6059 1.5962 1.5962 1.8690 1.3929 1.3033 1.3033 1.1097 0.7910 0.7910 0.8445 0.6435 0.6435 0.6872 0.6872 0.5420 0.5420 0.5172 0.4443 0.1333 0.3968 0.3737 0.1665 0.1674 0.1787 0.1836 0.3432 0.3231 0.3097 0.3035 0.2926 0.2364 0.2714 0.2682 0.2431 0.2484 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.54862281 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.09225600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89637890 PAW double counting = 61541.66942969 -59920.00035181 entropy T*S EENTRO = -0.00089768 eigenvalues EBANDS = -2584.51510694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80498508 eV energy without entropy = -416.80408740 energy(sigma->0) = -416.80468585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5709 total energy-change (2. order) : 0.6671897E-04 (-0.2745997E-06) number of electron 674.0000010 magnetization -0.0023883 augmentation part 200.2330727 magnetization 0.0007357 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.042214 electrons x Angstroem Tr[quadrupol] -14339.318988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 3.004551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11276E-02 rms(broyden)= 0.11270E-02 rms(prec ) = 0.14224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 11.3131 11.3131 3.7566 2.6078 1.5909 1.5909 1.8286 1.8286 1.4134 1.0805 1.0805 0.7963 0.7963 0.8880 0.6613 0.6613 0.6966 0.6966 0.0507 0.5393 0.5393 0.5221 0.4733 0.4118 0.3833 0.1666 0.1674 0.1787 0.1834 0.3439 0.3328 0.3147 0.3076 0.2926 0.2361 0.2408 0.2549 0.2475 0.2462 0.2709 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.65682571 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.42976715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89760552 PAW double counting = 61541.47705782 -59919.80954388 entropy T*S EENTRO = -0.00089633 eigenvalues EBANDS = -2584.28539600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80491836 eV energy without entropy = -416.80402203 energy(sigma->0) = -416.80461958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4611 total energy-change (2. order) :-0.7427551E-04 (-0.8718362E-07) number of electron 674.0000010 magnetization -0.0081525 augmentation part 200.2330093 magnetization -0.0064057 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.041971 electrons x Angstroem Tr[quadrupol] -14339.321806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 3.112508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50888E-03 rms(broyden)= 0.50771E-03 rms(prec ) = 0.54895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 11.2694 11.2694 3.7547 2.6336 1.6331 1.6331 2.0973 1.8680 1.4186 1.0395 1.0395 0.7962 0.7962 0.9476 0.6947 0.6947 0.6977 0.6977 0.0493 0.6275 0.5346 0.5346 0.5110 0.4108 0.3830 0.1674 0.1665 0.1785 0.1830 0.2101 0.3439 0.3328 0.3152 0.3077 0.2938 0.2847 0.2719 0.2669 0.2404 0.2480 0.2447 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76478325 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.38821988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89739118 PAW double counting = 61541.60034881 -59919.93210911 entropy T*S EENTRO = -0.00089785 eigenvalues EBANDS = -2584.43548497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80499263 eV energy without entropy = -416.80409479 energy(sigma->0) = -416.80469335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2779 total energy-change (2. order) :-0.1503391E-03 (-0.1552607E-07) number of electron 674.0000010 magnetization -0.0066851 augmentation part 200.2330923 magnetization -0.0037005 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.042466 electrons x Angstroem Tr[quadrupol] -14339.319166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 3.149190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68893E-03 rms(broyden)= 0.68808E-03 rms(prec ) = 0.85616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 11.3099 11.3099 3.7567 2.6581 2.3817 1.5632 1.5632 1.9021 1.4502 1.0021 1.0021 0.9918 0.7856 0.7856 0.8226 0.8226 0.7027 0.7027 0.6387 0.0552 0.5289 0.5289 0.4867 0.4867 0.4122 0.3822 0.1674 0.1665 0.1785 0.1829 0.3432 0.2125 0.3302 0.3152 0.3077 0.2947 0.2843 0.2726 0.2661 0.2403 0.2449 0.2476 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80146472 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.31335816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89685878 PAW double counting = 61541.61551381 -59919.94688731 entropy T*S EENTRO = -0.00089514 eigenvalues EBANDS = -2584.54703563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80514297 eV energy without entropy = -416.80424783 energy(sigma->0) = -416.80484459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3146 total energy-change (2. order) :-0.9984166E-04 (-0.3105117E-07) number of electron 674.0000010 magnetization -0.0019498 augmentation part 200.2331127 magnetization 0.0004897 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.042592 electrons x Angstroem Tr[quadrupol] -14339.317630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 3.158543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77629E-03 rms(broyden)= 0.77554E-03 rms(prec ) = 0.10308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2360 11.2423 11.2423 3.7097 2.6659 2.5382 1.7061 1.7061 1.9105 1.4355 1.1661 1.1661 0.7595 0.7595 0.8827 0.8620 0.8620 0.7228 0.7228 0.6578 0.5266 0.5266 0.5505 0.5505 0.0493 0.4204 0.4050 0.3798 0.3473 0.1674 0.1665 0.1776 0.1818 0.1995 0.3311 0.3141 0.3079 0.2922 0.2722 0.2722 0.2415 0.2415 0.2531 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.81081689 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.32689373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89681816 PAW double counting = 61541.62695950 -59919.95818327 entropy T*S EENTRO = -0.00089238 eigenvalues EBANDS = -2584.54306393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80524281 eV energy without entropy = -416.80435043 energy(sigma->0) = -416.80494535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3749 total energy-change (2. order) :-0.4684814E-04 (-0.6995216E-07) number of electron 674.0000010 magnetization -0.0041247 augmentation part 200.2330783 magnetization -0.0029206 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.042736 electrons x Angstroem Tr[quadrupol] -14339.309169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 3.041736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46402E-03 rms(broyden)= 0.46277E-03 rms(prec ) = 0.63186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1076 11.8265 4.0069 4.0069 2.4402 2.1941 2.0531 1.2679 1.2679 1.4075 1.4075 1.1312 0.6520 0.6520 0.9092 0.7105 0.0498 0.6456 0.5609 0.5609 0.5218 0.5128 0.5128 0.4438 0.4016 0.3730 0.1665 0.1678 0.1816 0.2004 0.3437 0.3200 0.3083 0.2964 0.2626 0.2481 0.2481 0.2458 0.2458 0.2763 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.69400978 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.34813359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89687196 PAW double counting = 61541.64459561 -59919.97563892 entropy T*S EENTRO = -0.00089341 eigenvalues EBANDS = -2584.40529703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80528966 eV energy without entropy = -416.80439625 energy(sigma->0) = -416.80499186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1106665E-03 (-0.4001488E-07) number of electron 674.0000010 magnetization -0.0029459 augmentation part 200.2330774 magnetization -0.0014578 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.042927 electrons x Angstroem Tr[quadrupol] -14339.294094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 2.799172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43440E-03 rms(broyden)= 0.43307E-03 rms(prec ) = 0.53192E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 11.9459 4.4239 4.4239 2.8222 2.2791 2.1375 1.2943 1.2943 1.4213 1.4213 1.1311 0.9230 0.6556 0.6556 0.7605 0.7309 0.6588 0.0428 0.5787 0.5287 0.5287 0.4903 0.4903 0.4018 0.3761 0.1665 0.1678 0.1816 0.1990 0.3450 0.3160 0.3160 0.2968 0.2948 0.2771 0.2736 0.2630 0.2484 0.2484 0.2448 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45144490 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.37160847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89690204 PAW double counting = 61541.58318530 -59919.91394970 entropy T*S EENTRO = -0.00089390 eigenvalues EBANDS = -2584.13967645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80540033 eV energy without entropy = -416.80450643 energy(sigma->0) = -416.80510236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3450 total energy-change (2. order) :-0.9436315E-04 (-0.5526055E-07) number of electron 674.0000010 magnetization -0.0003496 augmentation part 200.2330861 magnetization 0.0007393 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.043192 electrons x Angstroem Tr[quadrupol] -14339.278165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 2.558729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49215E-03 rms(broyden)= 0.49098E-03 rms(prec ) = 0.66769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 12.0105 4.4066 4.4066 2.9313 2.2790 2.1786 1.3811 1.3811 1.4461 1.4461 1.1326 0.9978 0.6629 0.6629 0.8363 0.0464 0.7123 0.6567 0.6567 0.4779 0.4779 0.5183 0.5183 0.4643 0.1665 0.1678 0.1818 0.3962 0.3683 0.2023 0.3398 0.3162 0.3162 0.2964 0.2939 0.2767 0.2734 0.2620 0.2441 0.2464 0.2464 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21100152 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.37714138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89681104 PAW double counting = 61541.61531041 -59919.94609520 entropy T*S EENTRO = -0.00089332 eigenvalues EBANDS = -2583.89368372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80549469 eV energy without entropy = -416.80460137 energy(sigma->0) = -416.80519692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2893 total energy-change (2. order) :-0.4613218E-04 (-0.2613566E-07) number of electron 674.0000010 magnetization -0.0013242 augmentation part 200.2330479 magnetization -0.0009567 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.043269 electrons x Angstroem Tr[quadrupol] -14339.269761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 2.434163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31680E-03 rms(broyden)= 0.31497E-03 rms(prec ) = 0.43449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1456 12.0801 4.6147 4.6147 3.1390 2.3176 2.1840 1.3535 1.3535 1.6204 1.3274 1.3274 1.1371 0.6785 0.6785 0.8985 0.7170 0.7170 0.0464 0.6606 0.5566 0.5566 0.5358 0.4942 0.4942 0.4019 0.3719 0.1679 0.1665 0.1931 0.1819 0.3504 0.3265 0.3265 0.3035 0.3035 0.2401 0.2446 0.2477 0.2477 0.2573 0.2694 0.2804 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.08643489 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.38968590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89688601 PAW double counting = 61541.63363745 -59919.96441139 entropy T*S EENTRO = -0.00089462 eigenvalues EBANDS = -2583.75670321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80554082 eV energy without entropy = -416.80464621 energy(sigma->0) = -416.80524262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3085 total energy-change (2. order) :-0.5839343E-04 (-0.4150076E-07) number of electron 674.0000010 magnetization -0.0009970 augmentation part 200.2330355 magnetization -0.0005343 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.043357 electrons x Angstroem Tr[quadrupol] -14339.260930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 2.309791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15739E-03 rms(broyden)= 0.15367E-03 rms(prec ) = 0.16832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 12.1706 4.5730 4.5730 3.6193 2.3176 2.1896 1.8329 1.3964 1.3964 1.3796 1.3796 1.1716 0.6621 0.6621 0.9107 0.7781 0.7344 0.0471 0.6559 0.6090 0.6090 0.5313 0.5026 0.5026 0.4497 0.3887 0.3745 0.1665 0.1678 0.1819 0.1992 0.1992 0.3362 0.3362 0.3169 0.3025 0.2852 0.2759 0.2737 0.2588 0.2499 0.2499 0.2444 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.96206274 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.38486199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89684340 PAW double counting = 61541.62536137 -59919.95608682 entropy T*S EENTRO = -0.00089638 eigenvalues EBANDS = -2583.63721750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80559922 eV energy without entropy = -416.80470284 energy(sigma->0) = -416.80530042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.3359943E-04 (-0.3167317E-07) number of electron 674.0000010 magnetization -0.0007101 augmentation part 200.2330274 magnetization -0.0003926 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.043503 electrons x Angstroem Tr[quadrupol] -14339.246177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 2.057970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10943E-03 rms(broyden)= 0.10403E-03 rms(prec ) = 0.11705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2001 12.0271 6.3572 4.2611 3.1546 2.0825 2.0825 1.8342 1.2163 1.2163 1.1962 0.7718 0.7718 0.8756 0.8005 0.8005 0.0449 0.6768 0.6405 0.6405 0.5762 0.4532 0.4532 0.4898 0.3672 0.3672 0.1678 0.1665 0.1883 0.2043 0.3397 0.3224 0.3224 0.3041 0.2777 0.2777 0.2728 0.2545 0.2545 0.2452 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71024131 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.37770917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89679171 PAW double counting = 61541.63138969 -59919.96211370 entropy T*S EENTRO = -0.00089570 eigenvalues EBANDS = -2583.39253291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80563282 eV energy without entropy = -416.80473712 energy(sigma->0) = -416.80533425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.1343283E-04 (-0.1511504E-07) number of electron 674.0000010 magnetization -0.0005583 augmentation part 200.2330176 magnetization -0.0003479 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.043548 electrons x Angstroem Tr[quadrupol] -14339.238961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 1.930158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71830E-04 rms(broyden)= 0.63286E-04 rms(prec ) = 0.66722E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2085 12.0482 6.6801 4.5245 3.2183 2.1076 2.1076 1.8521 1.2957 1.1946 1.1660 1.1660 0.7642 0.7642 0.8495 0.0394 0.7215 0.7215 0.6379 0.6379 0.6041 0.4613 0.4613 0.5052 0.5052 0.3661 0.3661 0.1677 0.1665 0.1858 0.2085 0.3264 0.3248 0.3079 0.2797 0.2797 0.2723 0.2531 0.2531 0.2647 0.2456 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.58242942 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.37871312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89678261 PAW double counting = 61541.62561940 -59919.95637721 entropy T*S EENTRO = -0.00089647 eigenvalues EBANDS = -2583.26368682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80564625 eV energy without entropy = -416.80474978 energy(sigma->0) = -416.80534743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2775 total energy-change (2. order) :-0.1419642E-04 (-0.2263919E-07) number of electron 674.0000010 magnetization -0.0004056 augmentation part 200.2330168 magnetization -0.0002689 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.043694 electrons x Angstroem Tr[quadrupol] -14339.185205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 0.893679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61335E-04 rms(broyden)= 0.51066E-04 rms(prec ) = 0.57731E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2331 12.1521 7.4838 4.5955 3.2975 2.4112 2.0157 2.0157 1.4138 1.2160 1.2160 1.1957 0.8003 0.8003 0.8660 0.7356 0.7356 0.7090 0.6356 0.6356 0.0471 0.5407 0.5407 0.4328 0.4328 0.4382 0.3629 0.3629 0.1676 0.1665 0.1848 0.1876 0.2194 0.3232 0.3055 0.3055 0.2556 0.2556 0.2459 0.2475 0.2737 0.2787 0.2832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54595007 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.37378801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89674686 PAW double counting = 61541.62271205 -59919.95346495 entropy T*S EENTRO = -0.00089630 eigenvalues EBANDS = -2582.23211611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80566045 eV energy without entropy = -416.80476414 energy(sigma->0) = -416.80536168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2795 total energy-change (2. order) :-0.1154244E-04 (-0.2262579E-07) number of electron 674.0000010 magnetization -0.0006160 augmentation part 200.2330144 magnetization -0.0005416 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.043626 electrons x Angstroem Tr[quadrupol] -14339.171300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 0.631967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13553E-03 rms(broyden)= 0.13120E-03 rms(prec ) = 0.18948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 12.1491 7.6737 4.6404 3.4692 2.5496 2.0216 2.0216 1.6447 1.2180 1.2180 1.1872 1.0179 0.8182 0.8182 0.7414 0.7414 0.7436 0.0421 0.6514 0.6514 0.5448 0.5448 0.4927 0.4308 0.4308 0.3680 0.3680 0.1676 0.1664 0.1852 0.1852 0.3392 0.2163 0.3147 0.3089 0.2971 0.2862 0.2779 0.2736 0.2551 0.2551 0.2453 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28423802 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.36657673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89670849 PAW double counting = 61541.62312452 -59919.95389919 entropy T*S EENTRO = -0.00089682 eigenvalues EBANDS = -2581.97756623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80567199 eV energy without entropy = -416.80477517 energy(sigma->0) = -416.80537305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2451 total energy-change (2. order) :-0.5006950E-05 (-0.1267282E-07) number of electron 674.0000010 magnetization -0.0006160 augmentation part 200.2330144 magnetization -0.0005416 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.043613 electrons x Angstroem Tr[quadrupol] -14339.164589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 0.501653 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15392485 Ewald energy TEWEN = 353923.73856264 -Hartree energ DENC = -403791.36782605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89670547 PAW double counting = 61541.61744012 -59919.94822367 entropy T*S EENTRO = -0.00089665 eigenvalues EBANDS = -2581.84599701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80567700 eV energy without entropy = -416.80478035 energy(sigma->0) = -416.80537811 -------------------------------------------------------------------------------------------------------- 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 -73.9374 2 -73.9275 3 -73.9319 4 -73.9427 5 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-1.8528 1.00000 257 -1.8412 1.00000 258 -1.8388 1.00000 259 -1.8309 1.00000 260 -1.8282 1.00000 261 -1.8268 1.00000 262 -1.8242 1.00000 263 -1.8017 1.00000 264 -1.8004 1.00000 265 -1.7952 1.00000 266 -1.7939 1.00000 267 -1.7929 1.00000 268 -1.7858 1.00000 269 -1.6286 1.00000 270 -1.6242 1.00000 271 -1.6200 1.00000 272 -1.6160 1.00000 273 -1.6124 1.00000 274 -1.6073 1.00000 275 -1.5630 1.00000 276 -1.5556 1.00000 277 -1.5541 1.00000 278 -1.5516 1.00000 279 -1.5441 1.00000 280 -1.5181 1.00000 281 -1.5096 1.00000 282 -1.5016 1.00000 283 -1.5003 1.00000 284 -1.4943 1.00000 285 -1.4852 1.00000 286 -1.4742 1.00000 287 -1.4612 1.00000 288 -1.3685 1.00000 289 -1.3476 1.00000 290 -1.3473 1.00000 291 -1.3404 1.00000 292 -1.3369 1.00000 293 -1.3306 1.00000 294 -1.3245 1.00000 295 -1.2322 1.00000 296 -1.2282 1.00000 297 -1.2234 1.00000 298 -1.0567 1.00000 299 -1.0400 1.00000 300 -1.0246 1.00000 301 -0.8284 1.00000 302 -0.8222 1.00000 303 -0.8197 1.00000 304 -0.8185 1.00000 305 -0.8147 1.00000 306 -0.8137 1.00000 307 -0.7545 1.00000 308 -0.7501 1.00000 309 -0.6772 1.00000 310 -0.6346 1.00000 311 -0.6275 1.00000 312 -0.6213 1.00000 313 -0.6167 1.00000 314 -0.6050 1.00000 315 -0.5648 1.00000 316 -0.5054 1.00000 317 -0.4971 1.00000 318 -0.4686 1.00000 319 -0.4200 1.00054 320 -0.4175 1.00069 321 -0.4154 1.00084 322 -0.3149 0.90214 323 -0.2985 0.69148 324 -0.2568 0.07923 325 -0.2553 0.06675 326 -0.2519 0.04064 327 -0.2498 0.02670 328 -0.2469 0.01010 329 -0.2449 0.00067 330 -0.2409 -0.01455 331 -0.2385 -0.02125 332 -0.2378 -0.02300 333 -0.2315 -0.03292 334 -0.2300 -0.03415 335 -0.2213 -0.03445 336 -0.1848 -0.00700 337 -0.1838 -0.00653 338 -0.1797 -0.00490 339 -0.0426 -0.00000 340 -0.0311 -0.00000 341 -0.0177 -0.00000 342 -0.0151 -0.00000 343 -0.0063 -0.00000 344 -0.0057 -0.00000 345 -0.0033 -0.00000 346 0.0018 -0.00000 347 0.0109 -0.00000 348 0.0137 -0.00000 349 0.0175 -0.00000 350 0.0185 -0.00000 351 0.0233 -0.00000 352 0.0256 -0.00000 353 0.1028 -0.00000 354 0.2997 -0.00000 355 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| | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71891 E6 (eV) : -19.9448 E8 (eV) : -17.7741 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389398.16361388851.48939************ -352.28906 -215.25635 -37.70166 Hartree399636.33422399224.71828************ -241.92564 -172.84777 10.02320 E(xc) -2991.25227 -2991.57831 -3009.47045 -0.44258 -0.20378 -0.23638 Local ************************807247.97226 572.25647 386.16129 20.41958 n-local 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-.185E+02 0.785E-05 -.450E-04 0.731E-03 ----------------------------------------------------------------------------------------------- -.608E+02 -.159E+02 0.193E+02 -.597E-12 -.711E-13 0.216E-10 0.608E+02 0.159E+02 -.192E+02 0.141E-03 -.266E-03 -.170E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00076 6.36596 0.02074 0.001513 -0.002840 -0.002631 9.61777 8.76682 0.01679 0.001939 -0.001276 0.006700 8.23165 6.36689 0.02242 -0.000353 -0.002155 -0.012087 6.84372 8.76693 0.02945 0.000967 -0.001305 -0.004531 12.38538 3.96450 0.02140 0.003972 -0.000800 -0.001340 11.00264 1.56224 0.03143 0.001296 -0.000165 0.000433 9.61705 3.96466 0.02469 -0.000228 -0.001575 -0.009388 2.68733 1.56466 0.01949 -0.000282 0.001676 -0.005808 15.15925 8.76649 0.03409 0.003805 -0.001499 0.002401 13.77101 6.36776 0.01788 0.004168 -0.002241 -0.000921 12.38605 8.76624 0.02383 0.002882 0.000278 0.006711 5.45824 6.36668 0.01891 0.003029 -0.003467 -0.005771 8.23005 1.56263 0.02764 0.001054 0.002283 -0.001966 6.84622 3.96376 0.02238 -0.000576 0.001802 -0.002665 5.45915 1.56308 0.02523 0.001348 -0.000633 -0.005597 4.07227 3.96404 0.01609 0.002426 0.001556 -0.008441 12.38632 7.16073 2.31806 0.002641 -0.003326 -0.006580 11.00172 4.75684 2.31955 -0.000027 -0.003869 -0.012662 9.61696 7.16389 2.31592 -0.004741 -0.002146 -0.007072 13.77192 4.75955 2.30658 0.004171 -0.002338 -0.001569 11.00205 9.56021 2.32400 0.000203 0.000907 -0.002194 4.07433 2.35957 2.31625 -0.008500 -0.001493 -0.021570 8.23342 9.56447 2.31575 -0.005888 -0.001661 -0.006598 12.39027 2.35522 2.32134 0.000943 0.003737 -0.000534 8.23079 4.75984 2.31537 -0.005913 0.002450 -0.002392 6.84199 7.16036 2.31802 0.003017 -0.000854 0.000989 5.45735 4.75805 2.30834 0.000340 0.003661 -0.005456 15.15951 7.15818 2.32002 0.003679 -0.000439 -0.001685 9.61829 2.35407 2.32317 0.001183 0.002781 -0.004113 13.77201 9.55970 2.32788 0.004687 -0.001896 -0.003430 6.84459 2.35789 2.32218 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7.77211 5.40382 9.75953 -0.830148 1.237489 0.782717 4.76424 5.33183 9.18874 -0.328460 0.034264 -0.462397 8.59711 3.28177 10.55320 -0.828057 0.161165 1.011234 6.32309 4.47060 11.38876 -0.528136 -0.878025 0.133325 7.75167 4.58892 11.20347 1.590119 0.625189 -0.952049 ----------------------------------------------------------------------------------- total drift: -0.000332 -0.000069 -0.001684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5245831951 eV energy without entropy= -454.5236865470 energy(sigma->0) = -454.52428431 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.272 7.198 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.807 50 0.375 0.214 7.204 7.792 51 0.369 0.213 7.211 7.792 52 0.375 0.215 7.202 7.792 53 0.360 0.216 7.202 7.778 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.206 7.800 61 0.376 0.215 7.202 7.792 62 0.380 0.223 7.212 7.815 63 0.374 0.212 7.205 7.791 64 0.375 0.215 7.203 7.792 65 1.186 0.682 0.380 2.248 66 1.112 0.670 0.328 2.110 67 1.165 0.663 0.358 2.186 68 1.187 0.640 0.360 2.187 69 0.148 0.640 0.000 0.789 70 0.147 0.641 0.000 0.788 71 0.152 0.629 0.000 0.781 72 0.154 0.628 0.000 0.782 73 0.525 0.665 0.099 1.289 -------------------------------------------------- tot 29.46 21.46 462.36 513.28 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): 4973.089 User time (sec): 4692.581 System time (sec): 280.508 Elapsed time (sec): 4976.260 Maximum memory used (kb): 213332. Average memory used (kb): N/A Minor page faults: 127743 Major page faults: 0 Voluntary context switches: 3140