vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 06:37:19 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 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 26 2.79 23 2.79 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 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80 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 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 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 28 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 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 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 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 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 17 2.77 29 2.77 24 2.77 19 2.78 44 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 23 2.77 38 2.77 25 2.78 26 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 22 2.77 37 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 35 2.76 33 2.76 27 2.77 31 2.77 23 2.77 39 2.77 21 2.77 24 2.77 20 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.77 18 2.77 42 2.77 31 2.77 27 2.77 29 2.77 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.994 0.746 0.080- 34 2.76 32 2.77 26 2.77 40 2.77 20 2.77 17 2.77 30 2.77 27 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.77 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.77 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.78 42 2.78 35 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.76 27 2.76 36 2.77 35 2.77 33 2.78 47 2.78 40 2.78 43 2.78 53 2.79 55 2.80 51 2.80 35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 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 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 44 2.77 55 2.77 38 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 21 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77 38 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 2.77 45 2.77 40 2.77 46 2.77 34 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.829 0.078 0.158- 42 2.76 44 2.76 40 2.76 32 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.72 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 60 2.79 51 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.75 57 2.76 35 2.76 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 49 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 34 2.79 62 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 62 2.80 42 2.80 41 2.80 61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.664 0.235- 66 2.22 61 2.75 64 2.75 41 2.76 45 2.76 63 2.76 43 2.79 53 2.79 60 2.80 49 2.82 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.562 0.377 0.323- 69 1.52 71 1.52 66 1.85 66 0.452 0.558 0.302- 69 0.90 65 1.85 62 2.22 49 2.72 67 0.247 0.503 0.329- 70 0.94 68 1.56 68 0.104 0.641 0.328- 70 0.94 67 1.56 69 0.437 0.522 0.328- 66 0.90 65 1.52 70 0.153 0.546 0.319- 68 0.94 67 0.94 71 0.596 0.371 0.374- 65 1.52 72 0.331 0.493 0.394- 73 0.471 0.439 0.397- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660781520 0.663092190 0.000692700 0.411002990 0.913081680 0.000511510 0.410999290 0.663166740 0.000732370 0.160801630 0.913141980 0.000904660 0.910764410 0.412949800 0.000741770 0.911165580 0.162743950 0.001042870 0.661071780 0.412947000 0.000814870 0.161079220 0.163008460 0.000736970 0.910816040 0.913061080 0.001031840 0.910544680 0.663210030 0.000577300 0.660786350 0.912981390 0.000742670 0.160776160 0.663156210 0.000574300 0.661063890 0.162687690 0.000911980 0.411195200 0.412801370 0.000699800 0.411047270 0.162828540 0.000918130 0.160965580 0.412833340 0.000644840 0.744394610 0.745901060 0.079776690 0.744817490 0.495560210 0.079783450 0.494554030 0.746187280 0.079658530 0.994406760 0.495794080 0.079420830 0.494661420 0.995783550 0.079942580 0.244907670 0.246040020 0.079964660 0.244659610 0.996380430 0.079644110 0.995130160 0.245560260 0.079920340 0.494770520 0.495700970 0.079565930 0.244318740 0.745900760 0.079565300 0.244672170 0.495563300 0.079375780 0.994499300 0.745707900 0.079693490 0.744993020 0.245335670 0.079883570 0.744375340 0.995773460 0.080071530 0.494639680 0.245759130 0.079946980 0.994832230 0.995361080 0.080296790 0.328614410 0.328556320 0.157662020 0.077776220 0.578365360 0.156733430 0.077936840 0.328363020 0.157483750 0.827992050 0.578148270 0.157321070 0.578082080 0.078734270 0.157923570 0.577998630 0.828763280 0.157731840 0.327890300 0.079145680 0.157782100 0.827741040 0.829400780 0.157532170 0.578829960 0.578465650 0.157148840 0.579462140 0.328070610 0.157235960 0.328154570 0.578955160 0.156669500 0.829292010 0.327402730 0.157579020 0.327068970 0.830634240 0.156985610 0.077995170 0.078825870 0.157929520 0.078193440 0.828550290 0.157891760 0.828508300 0.078405620 0.158025080 0.412317100 0.410302480 0.235250610 0.411642250 0.160554730 0.237090210 0.159636980 0.410785080 0.235666240 0.662046550 0.160921500 0.236981000 0.161208770 0.662031880 0.235481090 0.910959720 0.911869460 0.237235550 0.909512420 0.662458400 0.235507120 0.661226630 0.911842510 0.237088790 0.161202450 0.161111860 0.237096720 0.910977140 0.411443240 0.236814510 0.911603790 0.161273510 0.237335310 0.663400720 0.411361560 0.236170280 0.411345230 0.912406190 0.236926830 0.412023930 0.664498680 0.234662290 0.161438350 0.912388440 0.237056850 0.661499050 0.662042770 0.236889000 0.562200100 0.377492970 0.323113280 0.452175500 0.557916500 0.302397420 0.247092690 0.503241550 0.328509930 0.103908370 0.640562430 0.327600300 0.436612660 0.522128070 0.328212180 0.153171320 0.545917140 0.319272780 0.595737450 0.370620380 0.374127130 0.331026570 0.493180910 0.394051450 0.471167950 0.439179410 0.396820140 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 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) 0.66078152 0.66309219 0.00069270 0.41100299 0.91308168 0.00051151 0.41099929 0.66316674 0.00073237 0.16080163 0.91314198 0.00090466 0.91076441 0.41294980 0.00074177 0.91116558 0.16274395 0.00104287 0.66107178 0.41294700 0.00081487 0.16107922 0.16300846 0.00073697 0.91081604 0.91306108 0.00103184 0.91054468 0.66321003 0.00057730 0.66078635 0.91298139 0.00074267 0.16077616 0.66315621 0.00057430 0.66106389 0.16268769 0.00091198 0.41119520 0.41280137 0.00069980 0.41104727 0.16282854 0.00091813 0.16096558 0.41283334 0.00064484 0.74439461 0.74590106 0.07977669 0.74481749 0.49556021 0.07978345 0.49455403 0.74618728 0.07965853 0.99440676 0.49579408 0.07942083 0.49466142 0.99578355 0.07994258 0.24490767 0.24604002 0.07996466 0.24465961 0.99638043 0.07964411 0.99513016 0.24556026 0.07992034 0.49477052 0.49570097 0.07956593 0.24431874 0.74590076 0.07956530 0.24467217 0.49556330 0.07937578 0.99449930 0.74570790 0.07969349 0.74499302 0.24533567 0.07988357 0.74437534 0.99577346 0.08007153 0.49463968 0.24575913 0.07994698 0.99483223 0.99536108 0.08029679 0.32861441 0.32855632 0.15766202 0.07777622 0.57836536 0.15673343 0.07793684 0.32836302 0.15748375 0.82799205 0.57814827 0.15732107 0.57808208 0.07873427 0.15792357 0.57799863 0.82876328 0.15773184 0.32789030 0.07914568 0.15778210 0.82774104 0.82940078 0.15753217 0.57882996 0.57846565 0.15714884 0.57946214 0.32807061 0.15723596 0.32815457 0.57895516 0.15666950 0.82929201 0.32740273 0.15757902 0.32706897 0.83063424 0.15698561 0.07799517 0.07882587 0.15792952 0.07819344 0.82855029 0.15789176 0.82850830 0.07840562 0.15802508 0.41231710 0.41030248 0.23525061 0.41164225 0.16055473 0.23709021 0.15963698 0.41078508 0.23566624 0.66204655 0.16092150 0.23698100 0.16120877 0.66203188 0.23548109 0.91095972 0.91186946 0.23723555 0.90951242 0.66245840 0.23550712 0.66122663 0.91184251 0.23708879 0.16120245 0.16111186 0.23709672 0.91097714 0.41144324 0.23681451 0.91160379 0.16127351 0.23733531 0.66340072 0.41136156 0.23617028 0.41134523 0.91240619 0.23692683 0.41202393 0.66449868 0.23466229 0.16143835 0.91238844 0.23705685 0.66149905 0.66204277 0.23688900 0.56220010 0.37749297 0.32311328 0.45217550 0.55791650 0.30239742 0.24709269 0.50324155 0.32850993 0.10390837 0.64056243 0.32760030 0.43661266 0.52212807 0.32821218 0.15317132 0.54591714 0.31927278 0.59573745 0.37062038 0.37412713 0.33102657 0.49318091 0.39405145 0.47116795 0.43917941 0.39682014 position of ions in cartesian coordinates (Angst): 11.00183582 6.36670379 0.02012461 9.61837051 8.76698697 0.01486060 8.23293873 6.36741958 0.02127711 6.84474757 8.76756594 0.02628256 12.38671925 3.96495253 0.02155021 11.00416357 1.56259196 0.03029789 9.61838676 3.96492564 0.02367394 2.68949815 1.56513166 0.02141076 15.15963312 8.76678918 0.02997744 13.77158799 6.36783523 0.01677196 12.38713744 8.76602403 0.02157635 5.45868178 6.36731848 0.01668480 8.23099952 1.56205177 0.02649522 6.84722306 3.96352737 0.02033088 5.45987130 1.56340415 0.02667389 4.07312976 3.96383433 0.01873416 12.38789246 7.16179616 2.31770527 11.00482911 4.75813938 2.31790166 9.61952183 7.16454432 2.31427243 13.77329659 4.76038490 2.30736667 11.00433669 9.56105198 2.32252477 4.07917694 2.36236220 2.32316625 8.23590064 9.56678295 2.31385350 12.39415839 2.35775577 2.32187864 8.23336391 4.75949090 2.31158218 6.84360014 7.16179328 2.31156388 5.45978560 4.75816905 2.30605786 15.15970713 7.15994153 2.31528811 9.61966818 2.35559936 2.32081039 13.77283376 9.56095510 2.32627108 6.84637342 2.35966523 2.32265260 16.54733800 9.55699562 2.33281543 5.46465003 3.15464546 4.58046196 4.06843606 5.55319604 4.55348418 2.68434158 3.15278948 4.57528279 12.38479977 5.55111165 4.57055654 6.84559706 0.75596996 4.58806062 11.00241954 7.95740078 4.58249040 4.07402669 0.75992013 4.58395058 13.77482237 7.96352176 4.57668951 9.62412423 5.55415898 4.56555285 8.24308097 3.14998190 4.56808389 6.84762507 5.55885903 4.55162686 11.00921714 3.14356922 4.57805061 8.23075932 7.97536487 4.56081062 1.30169178 0.75684946 4.58823348 5.45994918 7.95535575 4.58713646 9.62022541 0.75281441 4.59100973 6.84580898 3.93953419 6.83459764 5.45386303 1.54157208 6.88804246 4.04704528 3.94416789 6.84667270 8.23210339 1.54509364 6.88486965 5.45724542 6.35652318 6.84129364 15.15462040 8.75534779 6.89226494 13.75597680 6.36061843 6.84204988 12.38570546 8.75508903 6.88800121 2.68035069 1.54692139 6.88823159 12.38072623 3.95048724 6.88003271 11.00087065 1.54847347 6.89516321 9.63541867 3.94970298 6.86131628 9.61842035 8.76050123 6.88329588 8.25168235 6.38020825 6.81750553 6.84762961 8.76033080 6.88707327 11.00397359 6.35662774 6.88219683 8.32566881 3.62451248 9.38722013 8.10600585 5.35685557 8.78537443 5.52918565 4.83189205 9.54400583 4.70294687 6.15038348 9.51757889 7.73507087 5.01323166 9.53535548 4.72445887 5.24164328 9.27564434 8.65939617 3.55852506 10.86929552 6.40398145 4.73529445 11.44814507 7.65836021 4.21679708 11.52858220 -------------------------------------------------------------------------------------------------------- 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 : 9016 total energy-change (2. order) : 0.4235178E+04 (-0.2539698E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14399.877654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636417 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403804.34494076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47469672 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00009113 eigenvalues EBANDS = 2462.73484639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.17772818 eV energy without entropy = 4235.17781930 energy(sigma->0) = 4235.17775855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4334935E+04 (-0.3936683E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14399.877654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636417 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403804.34494076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47469672 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00068007 eigenvalues EBANDS = -1872.19989609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.75760326 eV energy without entropy = -99.75692318 energy(sigma->0) = -99.75737656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3236142E+03 (-0.3023687E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14399.877654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636417 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403804.34494076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47469672 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01067934 eigenvalues EBANDS = -2195.82549212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.37183987 eV energy without entropy = -423.38251921 energy(sigma->0) = -423.37539965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.8535933E+01 (-0.8422696E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14399.877654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636417 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403804.34494076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47469672 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01022090 eigenvalues EBANDS = -2204.36096676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.90777295 eV energy without entropy = -431.91799385 energy(sigma->0) = -431.91117991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2897854E+00 (-0.2891362E+00) number of electron 674.0000009 magnetization 69.8686278 augmentation part 188.2805534 magnetization 53.6019108 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14399.877654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10435E+02 rms(broyden)= 0.10434E+02 rms(prec ) = 0.10513E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636417 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403804.34494076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47469672 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01025306 eigenvalues EBANDS = -2204.65078429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.19755832 eV energy without entropy = -432.20781138 energy(sigma->0) = -432.20097601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9676 total energy-change (2. order) : 0.4071219E+02 (-0.1080633E+02) number of electron 674.0000010 magnetization 67.4911362 augmentation part 200.4053000 magnetization 51.7430932 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 1.086141 electrons x Angstroem Tr[quadrupol] -14385.823881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034512 eV added-field ion interaction 12.384890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79547E+01 rms(broyden)= 0.79537E+01 rms(prec ) = 0.87498E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8096 0.8096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.00268066 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -402940.56824751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.27231202 PAW double counting = 52440.34673089 -50732.57083062 entropy T*S EENTRO = 0.01445973 eigenvalues EBANDS = -2954.78740218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.48536794 eV energy without entropy = -391.49982766 energy(sigma->0) = -391.49018785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11839 total energy-change (2. order) :-0.5166823E+03 (-0.5602188E+02) number of electron 674.0000008 magnetization 66.0783126 augmentation part 179.9805328 magnetization 46.8512883 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -7.575197 electrons x Angstroem Tr[quadrupol] -14395.867111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.678770 eV added-field ion interaction -334.994272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15774E+02 rms(broyden)= 0.15773E+02 rms(prec ) = 0.21655E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5453 0.9604 0.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1016.97926189 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403825.56242589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.42055119 PAW double counting = 55975.56428370 -54293.58969986 entropy T*S EENTRO = 0.01075884 eigenvalues EBANDS = -2203.79533761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -908.16767867 eV energy without entropy = -908.17843751 energy(sigma->0) = -908.17126495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) : 0.4122367E+03 (-0.1193433E+02) number of electron 674.0000010 magnetization 62.7638508 augmentation part 194.0474339 magnetization 50.3590558 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.221463 electrons x Angstroem Tr[quadrupol] -14403.234492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043648 eV added-field ion interaction 50.371802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91973E+01 rms(broyden)= 0.91969E+01 rms(prec ) = 0.10382E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6106 1.3627 0.3176 0.1516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.98045746 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403648.24418805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.91050917 PAW double counting = 57914.77818605 -56256.02077513 entropy T*S EENTRO = 0.00169792 eigenvalues EBANDS = -2332.14174703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.93093052 eV energy without entropy = -495.93262844 energy(sigma->0) = -495.93149649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) : 0.7215742E+02 (-0.8210390E+01) number of electron 674.0000009 magnetization 59.4713336 augmentation part 200.1511662 magnetization 50.5467576 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.716447 electrons x Angstroem Tr[quadrupol] -14377.139135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015017 eV added-field ion interaction -33.820693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63134E+01 rms(broyden)= 0.63131E+01 rms(prec ) = 0.86692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7279 1.7962 0.6693 0.3272 0.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.81659430 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -402848.79538682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93235322 PAW double counting = 61511.20502994 -59888.75172248 entropy T*S EENTRO = -0.01762437 eigenvalues EBANDS = -2944.96767962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.77350675 eV energy without entropy = -423.75588238 energy(sigma->0) = -423.76763196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10287 total energy-change (2. order) : 0.5552055E+02 (-0.3624418E+01) number of electron 674.0000010 magnetization 57.4023734 augmentation part 199.7427315 magnetization 42.1069895 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.094516 electrons x Angstroem Tr[quadrupol] -14410.948261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.128343 eV added-field ion interaction -67.627771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32459E+01 rms(broyden)= 0.32456E+01 rms(prec ) = 0.44028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7230 1.8747 0.6562 0.6562 0.3068 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.89619054 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403615.26395174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.95517296 PAW double counting = 62793.04199175 -61168.67112850 entropy T*S EENTRO = -0.00691915 eigenvalues EBANDS = -2097.00924369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.25295873 eV energy without entropy = -368.24603959 energy(sigma->0) = -368.25065235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10397 total energy-change (2. order) :-0.6043813E+00 (-0.1756572E+01) number of electron 674.0000010 magnetization 56.1339282 augmentation part 201.3052614 magnetization 39.3723799 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.444563 electrons x Angstroem Tr[quadrupol] -14411.831789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005782 eV added-field ion interaction -11.701242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32603E+01 rms(broyden)= 0.32595E+01 rms(prec ) = 0.40594E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 2.1690 0.5543 0.5543 0.5769 0.2909 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.94528000 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403556.56455614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.77027894 PAW double counting = 63362.30228084 -61741.55082009 entropy T*S EENTRO = 0.00720304 eigenvalues EBANDS = -2205.57193574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85734008 eV energy without entropy = -368.86454311 energy(sigma->0) = -368.85974109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) : 0.7442309E+00 (-0.8886829E+00) number of electron 674.0000010 magnetization 54.8336792 augmentation part 201.2232706 magnetization 39.3888038 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.271995 electrons x Angstroem Tr[quadrupol] -14406.752128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002164 eV added-field ion interaction 9.593696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22014E+01 rms(broyden)= 0.22013E+01 rms(prec ) = 0.27170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6897 2.1181 0.6105 0.6105 0.5399 0.5399 0.1212 0.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.24383550 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403463.51567263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86643245 PAW double counting = 63973.99340510 -62359.20378832 entropy T*S EENTRO = -0.01366623 eigenvalues EBANDS = -2311.28858418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.11310922 eV energy without entropy = -368.09944300 energy(sigma->0) = -368.10855382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) : 0.3109993E+00 (-0.2858981E+00) number of electron 674.0000010 magnetization 53.7683138 augmentation part 201.1274161 magnetization 38.9407062 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.470722 electrons x Angstroem Tr[quadrupol] -14400.921196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006482 eV added-field ion interaction 12.389757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16871E+01 rms(broyden)= 0.16870E+01 rms(prec ) = 0.19051E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 2.0265 0.6856 0.6856 0.6322 0.6322 0.1212 0.2851 0.2941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.03557794 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403366.28084569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.76011478 PAW double counting = 63843.41020556 -62226.90803580 entropy T*S EENTRO = -0.01461133 eigenvalues EBANDS = -2411.60944444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.80210990 eV energy without entropy = -367.78749857 energy(sigma->0) = -367.79723946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10220 total energy-change (2. order) :-0.2064405E+01 (-0.1328992E+00) number of electron 674.0000010 magnetization 52.5901643 augmentation part 201.0224678 magnetization 36.8053927 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.517305 electrons x Angstroem Tr[quadrupol] -14399.217856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007829 eV added-field ion interaction 12.072417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12731E+01 rms(broyden)= 0.12731E+01 rms(prec ) = 0.14195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6560 2.0163 0.8596 0.8596 0.5719 0.5719 0.1212 0.3963 0.2902 0.2166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.71689157 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403335.22219563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.39833041 PAW double counting = 63640.96572512 -62021.58258873 entropy T*S EENTRO = -0.01032500 eigenvalues EBANDS = -2444.93728177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.86651495 eV energy without entropy = -369.85618995 energy(sigma->0) = -369.86307328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) :-0.3085889E+01 (-0.8352588E-01) number of electron 674.0000010 magnetization 48.3674003 augmentation part 200.9715931 magnetization 32.6259492 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.581364 electrons x Angstroem Tr[quadrupol] -14397.660355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009888 eV added-field ion interaction 13.567388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96579E+00 rms(broyden)= 0.96576E+00 rms(prec ) = 0.10281E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7355 2.1162 1.2916 1.2916 0.5693 0.5693 0.5613 0.1212 0.3468 0.2874 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.20980383 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403312.82528135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.72990064 PAW double counting = 63637.36691265 -62017.31277087 entropy T*S EENTRO = -0.01083703 eigenvalues EBANDS = -2469.91506049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.95240354 eV energy without entropy = -372.94156651 energy(sigma->0) = -372.94879120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12382 total energy-change (2. order) :-0.1170474E+02 (-0.3720523E+00) number of electron 674.0000010 magnetization 46.0582630 augmentation part 200.8915366 magnetization 30.9650978 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.736370 electrons x Angstroem Tr[quadrupol] -14391.870195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015863 eV added-field ion interaction 34.761173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13640E+01 rms(broyden)= 0.13639E+01 rms(prec ) = 0.16573E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7493 2.2219 1.3638 1.3638 0.6119 0.6119 0.6966 0.4793 0.1212 0.2862 0.2862 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.39761367 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403222.65689246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.00515538 PAW double counting = 63882.23522512 -62263.18565557 entropy T*S EENTRO = -0.00588920 eigenvalues EBANDS = -2584.25163136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.65714534 eV energy without entropy = -384.65125615 energy(sigma->0) = -384.65518228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.2240105E+01 (-0.2046420E+00) number of electron 674.0000010 magnetization 45.1306877 augmentation part 200.5033580 magnetization 30.4618857 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.639098 electrons x Angstroem Tr[quadrupol] -14393.802296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011949 eV added-field ion interaction 37.796678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10854E+01 rms(broyden)= 0.10854E+01 rms(prec ) = 0.13090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7177 2.1579 1.2155 1.2155 1.0426 0.6296 0.6296 0.4838 0.1212 0.2880 0.3168 0.3168 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.43703233 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403279.14578817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.56835554 PAW double counting = 63857.30092726 -62236.55334545 entropy T*S EENTRO = -0.00722473 eigenvalues EBANDS = -2534.30213571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.89724986 eV energy without entropy = -386.89002513 energy(sigma->0) = -386.89484161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10365 total energy-change (2. order) :-0.1032330E+01 (-0.4671433E-01) number of electron 674.0000010 magnetization 43.9697438 augmentation part 200.3281197 magnetization 29.8633696 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.591225 electrons x Angstroem Tr[quadrupol] -14395.513081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010226 eV added-field ion interaction 36.729402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75342E+00 rms(broyden)= 0.75340E+00 rms(prec ) = 0.83792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 2.3116 1.6000 0.9680 0.9680 0.6449 0.6449 0.4823 0.4823 0.1212 0.3345 0.2916 0.1981 0.2237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.37147969 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403316.11179171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.74365929 PAW double counting = 63777.30524158 -62155.54006280 entropy T*S EENTRO = -0.00602796 eigenvalues EBANDS = -2497.49700704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.92957986 eV energy without entropy = -387.92355190 energy(sigma->0) = -387.92757054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) :-0.1844791E+01 (-0.2177972E-01) number of electron 674.0000010 magnetization 42.5497469 augmentation part 200.3616267 magnetization 28.8596750 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.601340 electrons x Angstroem Tr[quadrupol] -14395.795747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010579 eV added-field ion interaction 39.151979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65074E+00 rms(broyden)= 0.65073E+00 rms(prec ) = 0.70880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 2.4678 1.5952 0.9554 0.9554 0.7310 0.7310 0.5539 0.5539 0.4233 0.1212 0.3067 0.2904 0.2377 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.79370383 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403315.63010501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.12958849 PAW double counting = 63741.33752763 -62119.64203422 entropy T*S EENTRO = -0.01175444 eigenvalues EBANDS = -2500.55622578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.77437042 eV energy without entropy = -389.76261597 energy(sigma->0) = -389.77045227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.1817539E+01 (-0.2256949E-01) number of electron 674.0000010 magnetization 40.3904902 augmentation part 200.4275113 magnetization 27.2920633 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.601843 electrons x Angstroem Tr[quadrupol] -14395.409518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010597 eV added-field ion interaction 39.184749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71599E+00 rms(broyden)= 0.71598E+00 rms(prec ) = 0.81271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7356 2.5438 1.7851 0.9537 0.9537 0.8693 0.8693 0.5954 0.5954 0.4658 0.1212 0.2859 0.2924 0.2924 0.1957 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.82645625 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403305.65306197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.70929700 PAW double counting = 63721.04416652 -62099.57376722 entropy T*S EENTRO = -0.01247487 eigenvalues EBANDS = -2510.73745420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.59190941 eV energy without entropy = -391.57943453 energy(sigma->0) = -391.58775111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11667 total energy-change (2. order) :-0.2148455E+01 (-0.4605514E-01) number of electron 674.0000010 magnetization 37.4618454 augmentation part 200.4348097 magnetization 25.1962886 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.546008 electrons x Angstroem Tr[quadrupol] -14395.684788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008722 eV added-field ion interaction 33.920361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69824E+00 rms(broyden)= 0.69824E+00 rms(prec ) = 0.81039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7632 2.7140 1.9736 1.2350 1.2350 0.7695 0.7695 0.6190 0.6190 0.4346 0.4346 0.1212 0.3383 0.2881 0.2545 0.1949 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.56394247 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403313.63786680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.28554797 PAW double counting = 63646.61884659 -62024.73421706 entropy T*S EENTRO = -0.01418828 eigenvalues EBANDS = -2498.62735810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.74036413 eV energy without entropy = -393.72617584 energy(sigma->0) = -393.73563470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12394 total energy-change (2. order) :-0.2775296E+01 (-0.7299226E-01) number of electron 674.0000010 magnetization 31.6023796 augmentation part 200.3735365 magnetization 20.3783284 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.438230 electrons x Angstroem Tr[quadrupol] -14397.067268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005618 eV added-field ion interaction 25.917180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61684E+00 rms(broyden)= 0.61683E+00 rms(prec ) = 0.70495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8444 3.6618 2.2413 1.4695 1.4695 0.6476 0.6476 0.6585 0.6585 0.5888 0.5888 0.1212 0.3636 0.3066 0.2909 0.2430 0.1956 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.56386573 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403344.14251073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.32711890 PAW double counting = 63554.35599663 -61931.73656668 entropy T*S EENTRO = -0.01393794 eigenvalues EBANDS = -2461.67455502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.51566002 eV energy without entropy = -396.50172208 energy(sigma->0) = -396.51101404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13858 total energy-change (2. order) :-0.5460534E+01 (-0.2297682E+00) number of electron 674.0000010 magnetization 27.3310409 augmentation part 200.1524709 magnetization 18.2205869 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.180869 electrons x Angstroem Tr[quadrupol] -14400.297923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000957 eV added-field ion interaction 8.538109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48085E+00 rms(broyden)= 0.48083E+00 rms(prec ) = 0.51587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8920 4.5462 2.2822 1.5758 1.5758 0.6600 0.6600 0.7234 0.7234 0.5970 0.5970 0.4314 0.1212 0.3378 0.3001 0.2888 0.2397 0.1953 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.18945518 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403409.61494978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.19295133 PAW double counting = 63403.07877961 -61779.27257491 entropy T*S EENTRO = -0.01598898 eigenvalues EBANDS = -2381.33879554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.97619402 eV energy without entropy = -401.96020504 energy(sigma->0) = -401.97086436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13024 total energy-change (2. order) :-0.3398107E+01 (-0.1003840E+00) number of electron 674.0000010 magnetization 23.5875189 augmentation part 200.0373339 magnetization 16.3186918 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.025702 electrons x Angstroem Tr[quadrupol] -14402.552108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.059936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53115E+00 rms(broyden)= 0.53114E+00 rms(prec ) = 0.57348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 5.1223 2.3104 1.6650 1.6650 0.7581 0.7581 0.6676 0.6676 0.6113 0.6113 0.3852 0.3852 0.1212 0.3036 0.2859 0.2382 0.2209 0.1966 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59234843 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403443.88237734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42370516 PAW double counting = 63320.62425828 -61696.53992313 entropy T*S EENTRO = -0.02523544 eigenvalues EBANDS = -2338.37200600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.37430095 eV energy without entropy = -405.34906551 energy(sigma->0) = -405.36588914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12247 total energy-change (2. order) :-0.1777019E+01 (-0.5792980E-01) number of electron 674.0000010 magnetization 21.9095702 augmentation part 200.0117735 magnetization 16.3680711 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.231232 electrons x Angstroem Tr[quadrupol] -14404.575423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001564 eV added-field ion interaction -5.396306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56775E+00 rms(broyden)= 0.56774E+00 rms(prec ) = 0.62805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8690 5.2070 2.3167 1.6831 1.6831 0.7570 0.7570 0.6712 0.6712 0.6089 0.6089 0.3756 0.3756 0.1212 0.3032 0.2828 0.2306 0.2306 0.1961 0.1961 0.1034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.25443353 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403467.57506400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98574094 PAW double counting = 63262.96006955 -61638.88279956 entropy T*S EENTRO = -0.02680580 eigenvalues EBANDS = -2310.67182349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.15131976 eV energy without entropy = -407.12451396 energy(sigma->0) = -407.14238449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10962 total energy-change (2. order) :-0.3560291E+00 (-0.1027857E-01) number of electron 674.0000010 magnetization 22.3600663 augmentation part 200.0026309 magnetization 17.6149309 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.267149 electrons x Angstroem Tr[quadrupol] -14404.973427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002088 eV added-field ion interaction -17.393519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54726E+00 rms(broyden)= 0.54725E+00 rms(prec ) = 0.59462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8507 5.1050 2.3126 1.6567 1.6567 0.7651 0.7651 0.6670 0.6670 0.6221 0.6221 0.4297 0.3954 0.3954 0.1212 0.3019 0.2855 0.2855 0.2427 0.1961 0.1997 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.25669621 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403477.35961002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70081575 PAW double counting = 63241.45284876 -61617.39081164 entropy T*S EENTRO = -0.02602343 eigenvalues EBANDS = -2288.94619357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.50734886 eV energy without entropy = -407.48132543 energy(sigma->0) = -407.49867438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) : 0.1277524E-01 (-0.1007179E-02) number of electron 674.0000010 magnetization 23.6600976 augmentation part 200.0087693 magnetization 18.6648533 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.294341 electrons x Angstroem Tr[quadrupol] -14405.260765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002535 eV added-field ion interaction -7.747287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55441E+00 rms(broyden)= 0.55441E+00 rms(prec ) = 0.61430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 5.3279 2.3475 1.5085 1.6417 1.6417 0.7625 0.7625 0.7265 0.7265 0.6249 0.6249 0.4732 0.4732 0.1212 0.3298 0.3298 0.2944 0.2805 0.2413 0.1954 0.2013 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.90248242 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403475.21373789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71788564 PAW double counting = 63246.11615387 -61622.05689835 entropy T*S EENTRO = -0.02636499 eigenvalues EBANDS = -2300.73902340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.49457362 eV energy without entropy = -407.46820863 energy(sigma->0) = -407.48578529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12104 total energy-change (2. order) : 0.6938665E-01 (-0.6362988E-02) number of electron 674.0000010 magnetization 26.6670003 augmentation part 200.0159330 magnetization 20.8143679 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.228718 electrons x Angstroem Tr[quadrupol] -14405.725568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction -4.655221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52384E+00 rms(broyden)= 0.52383E+00 rms(prec ) = 0.54814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 6.0899 3.5479 2.3917 1.6429 1.6429 0.8902 0.8902 0.6981 0.6981 0.6334 0.6334 0.5637 0.5637 0.1212 0.4055 0.3047 0.3047 0.3013 0.2465 0.2465 0.1955 0.2011 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.99555269 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403485.36689976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86658360 PAW double counting = 63239.36711892 -61615.14509196 entropy T*S EENTRO = -0.03146975 eigenvalues EBANDS = -2293.91590978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.42518697 eV energy without entropy = -407.39371722 energy(sigma->0) = -407.41469705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14825 total energy-change (2. order) :-0.7144523E+00 (-0.2623486E-01) number of electron 674.0000010 magnetization 29.1092803 augmentation part 200.0499535 magnetization 21.6164414 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.055971 electrons x Angstroem Tr[quadrupol] -14406.181737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -0.972215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93249E+00 rms(broyden)= 0.93247E+00 rms(prec ) = 0.12041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0280 5.9549 4.7170 2.4211 1.6383 1.6383 0.9234 0.9234 0.6874 0.6874 0.6337 0.6337 0.5611 0.5611 0.3932 0.1212 0.3155 0.2989 0.2989 0.2333 0.2304 0.2304 0.1954 0.2008 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67999680 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403495.99656557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.99683061 PAW double counting = 63210.72456219 -61586.32549895 entropy T*S EENTRO = -0.03032194 eigenvalues EBANDS = -2287.99357144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.13963923 eV energy without entropy = -408.10931729 energy(sigma->0) = -408.12953191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11898 total energy-change (2. order) : 0.1484548E+01 (-0.5852027E-02) number of electron 674.0000010 magnetization 28.8039977 augmentation part 200.0562065 magnetization 19.9999615 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.033663 electrons x Angstroem Tr[quadrupol] -14405.218286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 0.484291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90487E+00 rms(broyden)= 0.90486E+00 rms(prec ) = 0.11796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 5.9077 4.9399 2.4303 1.6345 1.6345 0.9215 0.9215 0.6846 0.6846 0.6342 0.6342 0.5635 0.5635 0.3888 0.3177 0.2976 0.2976 0.1212 0.2371 0.2371 0.1956 0.2012 0.1686 0.1412 0.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13656173 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403484.55204980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57114380 PAW double counting = 63224.68024752 -61600.29649029 entropy T*S EENTRO = -0.01937224 eigenvalues EBANDS = -2300.98006150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.65509168 eV energy without entropy = -406.63571944 energy(sigma->0) = -406.64863427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) : 0.1228085E+00 (-0.3946240E-03) number of electron 674.0000010 magnetization 28.8587846 augmentation part 200.0554797 magnetization 20.2094796 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.027160 electrons x Angstroem Tr[quadrupol] -14405.354541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.390737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91686E+00 rms(broyden)= 0.91686E+00 rms(prec ) = 0.11964E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 5.9613 4.7406 2.4179 1.6380 1.6380 0.9221 0.9221 0.6868 0.6868 0.6337 0.6337 0.5619 0.5619 0.1759 0.3862 0.1212 0.3191 0.2966 0.2966 0.2140 0.2140 0.2378 0.2378 0.1955 0.2010 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04301928 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403486.12059437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69752545 PAW double counting = 63222.15012549 -61597.75473877 entropy T*S EENTRO = -0.02195959 eigenvalues EBANDS = -2299.33058974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.53228317 eV energy without entropy = -406.51032358 energy(sigma->0) = -406.52496331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11420 total energy-change (2. order) : 0.6223976E-01 (-0.1131242E-03) number of electron 674.0000010 magnetization 29.6413256 augmentation part 200.0568561 magnetization 20.9671246 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.028003 electrons x Angstroem Tr[quadrupol] -14405.340862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.402862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91651E+00 rms(broyden)= 0.91651E+00 rms(prec ) = 0.11963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9771 5.9534 5.3125 2.3799 1.6403 1.6403 0.9285 0.9285 0.6835 0.6835 0.6339 0.6339 0.4467 0.4467 0.5599 0.5599 0.3989 0.1212 0.3220 0.2972 0.2972 0.2577 0.2577 0.2400 0.2010 0.1954 0.1724 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05514231 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403485.97006236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.76309806 PAW double counting = 63222.31106384 -61597.91635627 entropy T*S EENTRO = -0.02155928 eigenvalues EBANDS = -2299.49629879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.47004341 eV energy without entropy = -406.44848413 energy(sigma->0) = -406.46285698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13722 total energy-change (2. order) : 0.6321509E-01 (-0.1376209E-02) number of electron 674.0000010 magnetization 28.1575817 augmentation part 200.0346837 magnetization 19.1229749 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.006634 electrons x Angstroem Tr[quadrupol] -14405.305916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.095444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94183E+00 rms(broyden)= 0.94183E+00 rms(prec ) = 0.12206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9401 5.9662 5.1808 2.3861 1.6399 1.6399 0.9284 0.9284 0.6817 0.6817 0.6344 0.6344 0.5605 0.5605 0.3927 0.3927 0.1589 0.3999 0.1212 0.3223 0.2979 0.2979 0.2597 0.2597 0.2404 0.2010 0.1954 0.1725 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74774672 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403488.94206235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.99704689 PAW double counting = 63260.05295028 -61635.73704703 entropy T*S EENTRO = -0.01639057 eigenvalues EBANDS = -2296.31400134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.40682832 eV energy without entropy = -406.39043775 energy(sigma->0) = -406.40136479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13171 total energy-change (2. order) :-0.2287830E+00 (-0.1045060E-02) number of electron 674.0000010 magnetization 27.2892784 augmentation part 200.0444371 magnetization 18.9733479 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000447 electrons x Angstroem Tr[quadrupol] -14405.689353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.006425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96217E+00 rms(broyden)= 0.96217E+00 rms(prec ) = 0.12537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 5.9288 5.7167 2.3798 1.6408 1.6408 0.9283 0.9283 0.7039 0.7039 0.6848 0.6848 0.6338 0.6338 0.5588 0.5588 0.4030 0.3302 0.3302 0.1212 0.3218 0.3018 0.3018 0.2630 0.2630 0.2417 0.2010 0.1955 0.1725 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64587854 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403491.77591951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.68616148 PAW double counting = 63219.68961402 -61595.22524341 entropy T*S EENTRO = -0.02634047 eigenvalues EBANDS = -2293.43469108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.63561135 eV energy without entropy = -406.60927088 energy(sigma->0) = -406.62683120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10748 total energy-change (2. order) :-0.1384326E-01 (-0.3014628E-03) number of electron 674.0000010 magnetization 35.3130387 augmentation part 200.0444181 magnetization 27.4492602 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.001767 electrons x Angstroem Tr[quadrupol] -14405.837570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.025419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96576E+00 rms(broyden)= 0.96576E+00 rms(prec ) = 0.12585E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 12.3630 5.8124 2.3635 1.6836 1.6836 1.4088 1.4088 0.9383 0.9383 0.6974 0.6974 0.5981 0.5981 0.5842 0.5842 0.5392 0.5392 0.4508 0.1212 0.3437 0.3060 0.3060 0.2873 0.2487 0.2487 0.2369 0.2009 0.1955 0.1762 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62688411 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403492.82569184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60516798 PAW double counting = 63203.89845370 -61579.38108758 entropy T*S EENTRO = -0.02961352 eigenvalues EBANDS = -2292.34849653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.64945461 eV energy without entropy = -406.61984108 energy(sigma->0) = -406.63958343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17755 total energy-change (2. order) : 0.1653289E+01 (-0.2476369E-01) number of electron 674.0000010 magnetization 34.0616553 augmentation part 200.0303037 magnetization 23.8392359 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.036479 electrons x Angstroem Tr[quadrupol] -14404.690032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -0.524793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10591E+01 rms(broyden)= 0.10591E+01 rms(prec ) = 0.12862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 13.1024 5.7337 2.3760 1.6802 1.6802 1.4218 1.4218 0.9389 0.9389 0.6985 0.6985 0.5888 0.5888 0.5994 0.5994 0.5402 0.5402 0.4505 0.1212 0.3430 0.3061 0.3061 0.2872 0.2489 0.2489 0.2373 0.2009 0.1955 0.1723 0.1762 0.0287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.12747171 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403482.00820531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.89321894 PAW double counting = 63330.95315069 -61707.00644136 entropy T*S EENTRO = 0.00368508 eigenvalues EBANDS = -2302.76397415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.99616533 eV energy without entropy = -404.99985041 energy(sigma->0) = -404.99739369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12268 total energy-change (2. order) :-0.8530518E+00 (-0.7176894E-03) number of electron 674.0000010 magnetization 32.2448679 augmentation part 200.0332347 magnetization 22.1081646 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.051301 electrons x Angstroem Tr[quadrupol] -14404.970254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -0.738034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10049E+01 rms(broyden)= 0.10049E+01 rms(prec ) = 0.12386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1915 12.1683 6.7589 2.2355 1.7987 1.7987 1.3823 1.3823 0.9494 0.9494 0.7021 0.7021 0.6024 0.6024 0.5937 0.5937 0.5167 0.5167 0.4895 0.2825 0.1212 0.3596 0.3094 0.3094 0.2894 0.2636 0.2518 0.2434 0.1955 0.2009 0.2101 0.1724 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.91419285 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403485.01611453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.93626938 PAW double counting = 63318.01752343 -61694.01064361 entropy T*S EENTRO = 0.00324355 eigenvalues EBANDS = -2299.49861729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.84921713 eV energy without entropy = -405.85246068 energy(sigma->0) = -405.85029831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17882 total energy-change (2. order) : 0.2562824E+00 (-0.3899934E-01) number of electron 674.0000010 magnetization 24.5781191 augmentation part 200.0499000 magnetization 14.6786062 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.344956 electrons x Angstroem Tr[quadrupol] -14406.551711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003481 eV added-field ion interaction -4.962629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74960E+00 rms(broyden)= 0.74959E+00 rms(prec ) = 0.84582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1437 9.8636 7.8020 2.1832 1.9120 1.9120 1.1307 1.1307 0.7646 1.0228 1.0228 0.7405 0.7405 0.6154 0.6154 0.6299 0.6299 0.5342 0.5342 0.4446 0.4446 0.1212 0.3558 0.3036 0.3036 0.2938 0.2543 0.2543 0.2413 0.2010 0.1955 0.1973 0.1723 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.68619332 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403496.98279356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.88543432 PAW double counting = 63379.73551072 -61756.52611695 entropy T*S EENTRO = -0.01039895 eigenvalues EBANDS = -2282.18569271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.59293473 eV energy without entropy = -405.58253577 energy(sigma->0) = -405.58946841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17763 total energy-change (2. order) :-0.2584770E+01 (-0.2824651E-01) number of electron 674.0000010 magnetization 11.9952991 augmentation part 200.0834439 magnetization 4.4094080 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.494673 electrons x Angstroem Tr[quadrupol] -14407.517276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007159 eV added-field ion interaction -27.779347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45341E+00 rms(broyden)= 0.45338E+00 rms(prec ) = 0.46261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0706 10.9079 2.8220 2.8220 2.0740 2.0253 2.0253 1.1230 1.1230 0.9658 0.9658 0.7424 0.7424 0.6155 0.6155 0.6272 0.6272 0.5362 0.5362 0.5098 0.5098 0.1212 0.3991 0.3698 0.3043 0.3043 0.2919 0.2615 0.2496 0.2426 0.2010 0.1955 0.1962 0.1724 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.86579747 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403499.18710262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50662091 PAW double counting = 63291.89052387 -61669.05618686 entropy T*S EENTRO = -0.01402675 eigenvalues EBANDS = -2255.98825954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.17770444 eV energy without entropy = -408.16367769 energy(sigma->0) = -408.17302886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17909 total energy-change (2. order) :-0.7322669E+00 (-0.4684992E-01) number of electron 674.0000010 magnetization 4.9226223 augmentation part 200.0582690 magnetization 3.2146203 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.667615 electrons x Angstroem Tr[quadrupol] -14410.999275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013039 eV added-field ion interaction -25.539792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56012E+00 rms(broyden)= 0.56006E+00 rms(prec ) = 0.56515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 14.8955 2.5687 2.5687 2.1830 2.1830 2.0089 1.1714 1.1714 0.9100 0.9100 0.7562 0.7562 0.6169 0.6169 0.6382 0.6382 0.5144 0.5144 0.5293 0.5293 0.4731 0.1212 0.3593 0.3029 0.3029 0.2948 0.2707 0.2491 0.2491 0.2407 0.2010 0.1954 0.1954 0.1724 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.09947244 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403522.27459485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25707945 PAW double counting = 63142.18698653 -61519.27897810 entropy T*S EENTRO = 0.00192951 eigenvalues EBANDS = -2234.70679536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.90997130 eV energy without entropy = -408.91190080 energy(sigma->0) = -408.91061447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17201 total energy-change (2. order) :-0.4695710E+00 (-0.1340753E-01) number of electron 674.0000010 magnetization 5.3821786 augmentation part 200.1093651 magnetization 4.5658713 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.797222 electrons x Angstroem Tr[quadrupol] -14413.522775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018594 eV added-field ion interaction -23.362123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31611E+00 rms(broyden)= 0.31610E+00 rms(prec ) = 0.34497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 14.8328 2.5682 2.5682 2.2147 2.2147 1.9695 1.1780 1.1780 0.9072 0.9072 0.7554 0.7554 0.6168 0.6168 0.6347 0.6347 0.5057 0.5057 0.5232 0.5232 0.4776 0.3578 0.1212 0.3020 0.3020 0.2940 0.2688 0.2439 0.2439 0.2244 0.2010 0.1954 0.1944 0.1724 0.1767 0.1417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.27158661 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403538.96606522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70791309 PAW double counting = 63091.28520348 -61468.52668280 entropy T*S EENTRO = 0.01153581 eigenvalues EBANDS = -2219.96796231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.37954226 eV energy without entropy = -409.39107807 energy(sigma->0) = -409.38338753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11667 total energy-change (2. order) :-0.1872495E+00 (-0.4295861E-03) number of electron 674.0000010 magnetization 6.2956094 augmentation part 200.1091060 magnetization 5.4333834 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.798537 electrons x Angstroem Tr[quadrupol] -14413.433364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018655 eV added-field ion interaction -21.018113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28952E+00 rms(broyden)= 0.28952E+00 rms(prec ) = 0.31262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 14.7668 2.5989 2.5989 2.2701 2.2701 1.9261 1.2043 1.2043 0.8908 0.8908 0.7596 0.7596 0.6200 0.6200 0.6076 0.6076 0.4392 0.4392 0.5267 0.5267 0.4785 0.4785 0.4775 0.1212 0.3602 0.3040 0.3040 0.2938 0.2654 0.2461 0.2461 0.2367 0.2010 0.1954 0.1954 0.1724 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.61553540 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403534.92689026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48989403 PAW double counting = 63113.86719976 -61491.26366717 entropy T*S EENTRO = 0.01333247 eigenvalues EBANDS = -2226.16712510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56679178 eV energy without entropy = -409.58012426 energy(sigma->0) = -409.57123594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11919 total energy-change (2. order) :-0.4218762E+00 (-0.5787638E-03) number of electron 674.0000010 magnetization 5.3698854 augmentation part 200.1079722 magnetization 4.4524504 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.786147 electrons x Angstroem Tr[quadrupol] -14413.179604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018081 eV added-field ion interaction -18.346422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29788E+00 rms(broyden)= 0.29788E+00 rms(prec ) = 0.31717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1983 17.8416 2.4377 2.4377 2.4119 2.4119 1.9191 1.3611 1.3611 0.7959 0.7959 0.8971 0.8971 0.7359 0.7359 0.6187 0.6187 0.5669 0.5669 0.5198 0.5198 0.5375 0.5375 0.4777 0.1212 0.3629 0.3054 0.3054 0.2960 0.2759 0.2569 0.2495 0.2423 0.2010 0.1956 0.1956 0.1724 0.1764 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.28780106 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403527.89836676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03307925 PAW double counting = 63140.19261513 -61517.76280223 entropy T*S EENTRO = 0.01754454 eigenvalues EBANDS = -2235.66346802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98866796 eV energy without entropy = -410.00621250 energy(sigma->0) = -409.99451614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14929 total energy-change (2. order) :-0.6833930E+00 (-0.1788168E-02) number of electron 674.0000010 magnetization 3.4889559 augmentation part 200.1444497 magnetization 2.6544661 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.791914 electrons x Angstroem Tr[quadrupol] -14412.389046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018347 eV added-field ion interaction -37.383196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26453E+00 rms(broyden)= 0.26453E+00 rms(prec ) = 0.30172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 20.1549 2.2904 2.2904 2.5749 2.5749 1.8275 1.4642 1.4642 0.9918 0.9918 0.8250 0.8250 0.7241 0.7241 0.6148 0.6148 0.5503 0.5503 0.5681 0.5681 0.5257 0.5257 0.5124 0.1212 0.3561 0.3561 0.3055 0.3055 0.2968 0.2618 0.2618 0.2447 0.2428 0.2010 0.1955 0.1955 0.1764 0.1724 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.25076062 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403509.81313006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18699022 PAW double counting = 63150.80826745 -61528.71466996 entropy T*S EENTRO = 0.01443388 eigenvalues EBANDS = -2234.20964222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67206099 eV energy without entropy = -410.68649487 energy(sigma->0) = -410.67687228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13955 total energy-change (2. order) :-0.1921630E+00 (-0.1293828E-02) number of electron 674.0000010 magnetization 2.4990193 augmentation part 200.1748618 magnetization 1.9021616 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.747687 electrons x Angstroem Tr[quadrupol] -14411.669307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016355 eV added-field ion interaction -44.218705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20624E+00 rms(broyden)= 0.20623E+00 rms(prec ) = 0.25675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 21.5751 2.8177 2.8177 2.2142 2.2142 1.7202 1.5769 1.5769 0.8401 0.8401 1.0146 1.0146 0.7179 0.7179 0.6134 0.6134 0.5637 0.5637 0.5837 0.5837 0.5392 0.5044 0.5044 0.1212 0.3807 0.3807 0.3163 0.3033 0.3033 0.2807 0.2807 0.2485 0.2485 0.2415 0.2010 0.1955 0.1955 0.1764 0.1724 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.41724429 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403493.19352704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86532923 PAW double counting = 63145.93778135 -61524.02599995 entropy T*S EENTRO = 0.00537830 eigenvalues EBANDS = -2243.67535923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86422396 eV energy without entropy = -410.86960226 energy(sigma->0) = -410.86601673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13073 total energy-change (2. order) :-0.2346240E+00 (-0.8369578E-03) number of electron 674.0000010 magnetization 1.5374534 augmentation part 200.1918678 magnetization 1.1320987 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.679331 electrons x Angstroem Tr[quadrupol] -14410.633164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013501 eV added-field ion interaction -42.202947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16394E+00 rms(broyden)= 0.16394E+00 rms(prec ) = 0.20918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 22.3387 2.9114 2.9114 2.1790 2.1790 1.7547 1.6442 1.6442 0.8450 0.8450 1.0391 1.0391 0.7213 0.7213 0.6132 0.6132 0.5703 0.5703 0.5931 0.5931 0.5056 0.5056 0.5013 0.4463 0.4463 0.1212 0.3615 0.3056 0.3056 0.3024 0.2877 0.2567 0.2548 0.2430 0.2411 0.2010 0.1955 0.1955 0.1764 0.1724 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.43585551 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403468.59089643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51830141 PAW double counting = 63160.82844276 -61539.11529841 entropy T*S EENTRO = 0.00104025 eigenvalues EBANDS = -2269.98122211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.09884793 eV energy without entropy = -411.09988818 energy(sigma->0) = -411.09919468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12219 total energy-change (2. order) :-0.2132026E+00 (-0.5668688E-03) number of electron 674.0000010 magnetization 0.2979093 augmentation part 200.2022094 magnetization 0.1099133 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.615273 electrons x Angstroem Tr[quadrupol] -14409.805494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011075 eV added-field ion interaction -38.223402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15019E+00 rms(broyden)= 0.15019E+00 rms(prec ) = 0.19685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 23.0448 3.0478 3.0478 2.1552 2.1552 1.7931 1.7073 1.7073 1.0826 1.0826 0.8464 0.8464 0.7454 0.7454 0.6580 0.6580 0.6024 0.6024 0.5805 0.5805 0.5521 0.5521 0.5169 0.5073 0.5073 0.1212 0.3723 0.3551 0.3044 0.3044 0.2993 0.2696 0.2696 0.2455 0.2455 0.2400 0.2010 0.1955 0.1955 0.1764 0.1724 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.41782706 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403447.15818384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.23258599 PAW double counting = 63163.62778288 -61541.96702384 entropy T*S EENTRO = -0.00134094 eigenvalues EBANDS = -2295.26862689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31205050 eV energy without entropy = -411.31070956 energy(sigma->0) = -411.31160352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12911 total energy-change (2. order) :-0.2297789E+00 (-0.8378570E-03) number of electron 674.0000010 magnetization -0.4541635 augmentation part 200.2181504 magnetization -0.3522762 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.528678 electrons x Angstroem Tr[quadrupol] -14408.706204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008177 eV added-field ion interaction -29.688958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13245E+00 rms(broyden)= 0.13245E+00 rms(prec ) = 0.17137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 24.0542 3.5273 3.5273 2.1541 2.1541 1.8628 1.8628 1.5189 1.1601 1.1601 0.8464 0.8464 0.8943 0.8943 0.6966 0.6966 0.6141 0.6141 0.5743 0.5743 0.5840 0.5840 0.5026 0.5026 0.5186 0.5186 0.1212 0.3731 0.3157 0.3056 0.3056 0.2902 0.2755 0.2549 0.2503 0.2430 0.2391 0.2010 0.1955 0.1955 0.1764 0.1724 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.95516828 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403416.15668613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90410729 PAW double counting = 63165.24722516 -61543.61744550 entropy T*S EENTRO = -0.00135542 eigenvalues EBANDS = -2334.67777219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.54182943 eV energy without entropy = -411.54047400 energy(sigma->0) = -411.54137762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13662 total energy-change (2. order) :-0.3407307E+00 (-0.1149774E-02) number of electron 674.0000010 magnetization -0.6273844 augmentation part 200.2383297 magnetization -0.3478312 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.402507 electrons x Angstroem Tr[quadrupol] -14406.841795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004740 eV added-field ion interaction -20.201707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10376E+00 rms(broyden)= 0.10376E+00 rms(prec ) = 0.13112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 24.4682 3.8860 3.8860 2.1599 2.1599 1.9864 1.9864 1.3382 1.3382 0.8465 0.8465 0.9388 0.9388 0.7008 0.7008 0.8008 0.8008 0.6147 0.6147 0.6134 0.6134 0.5617 0.5617 0.5844 0.4813 0.4813 0.1212 0.3857 0.3498 0.3042 0.3042 0.3071 0.2910 0.2714 0.2559 0.2475 0.2437 0.2390 0.2010 0.1955 0.1955 0.1764 0.1724 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.44585728 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403371.78274233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43405989 PAW double counting = 63188.57830707 -61567.08253486 entropy T*S EENTRO = 0.00041397 eigenvalues EBANDS = -2388.28085024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.88256014 eV energy without entropy = -411.88297412 energy(sigma->0) = -411.88269813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13014 total energy-change (2. order) :-0.1512307E+00 (-0.8528817E-03) number of electron 674.0000010 magnetization -0.2121999 augmentation part 200.2523416 magnetization 0.1059664 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.278131 electrons x Angstroem Tr[quadrupol] -14405.185876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002263 eV added-field ion interaction -8.150473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78738E-01 rms(broyden)= 0.78735E-01 rms(prec ) = 0.96933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 24.4859 3.1840 2.4648 1.6166 1.6166 2.0758 1.1803 1.1803 1.3999 1.0612 0.9098 0.9098 0.7638 0.7638 0.7357 0.7357 0.5446 0.5446 0.5076 0.5076 0.4832 0.4619 0.4619 0.1233 0.3708 0.3499 0.3127 0.3127 0.3065 0.1699 0.1754 0.1774 0.1956 0.1956 0.2007 0.2752 0.2582 0.2535 0.2403 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.49956781 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403330.78115318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17465870 PAW double counting = 63210.31608432 -61588.91194648 entropy T*S EENTRO = 0.00077747 eigenvalues EBANDS = -2441.13670853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03379082 eV energy without entropy = -412.03456829 energy(sigma->0) = -412.03404997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11057 total energy-change (2. order) :-0.1464001E-01 (-0.2410083E-03) number of electron 674.0000010 magnetization -0.3038776 augmentation part 200.2466643 magnetization -0.1009782 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.283572 electrons x Angstroem Tr[quadrupol] -14405.129316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002353 eV added-field ion interaction -5.771693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61550E-01 rms(broyden)= 0.61549E-01 rms(prec ) = 0.72507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 24.5123 3.3166 2.6540 1.6321 1.6321 1.7258 1.7258 1.2146 1.2146 1.1093 0.9622 0.9622 0.8228 0.8228 0.7082 0.7082 0.5415 0.5415 0.5344 0.5344 0.5070 0.4554 0.4554 0.4303 0.1303 0.3636 0.3095 0.3095 0.3103 0.1699 0.1761 0.1807 0.1956 0.1956 0.2009 0.2878 0.2578 0.2578 0.2615 0.2401 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87825844 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403329.81451782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15878479 PAW double counting = 63203.65940963 -61582.16853325 entropy T*S EENTRO = -0.00078333 eigenvalues EBANDS = -2444.56597837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04843083 eV energy without entropy = -412.04764750 energy(sigma->0) = -412.04816972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.4993116E-01 (-0.1569053E-03) number of electron 674.0000010 magnetization -0.2419134 augmentation part 200.2434345 magnetization -0.0452495 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.267160 electrons x Angstroem Tr[quadrupol] -14404.797352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002088 eV added-field ion interaction -3.046333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60754E-01 rms(broyden)= 0.60753E-01 rms(prec ) = 0.71069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 24.4278 3.9890 2.8945 1.6625 1.6625 1.8886 1.8886 1.4020 1.0801 1.0801 1.0489 1.0489 0.8787 0.8787 0.7266 0.7266 0.5599 0.5599 0.5609 0.5609 0.5249 0.4951 0.4951 0.4197 0.1261 0.3775 0.3567 0.3165 0.3165 0.3026 0.2894 0.1699 0.1769 0.1775 0.1956 0.1956 0.2011 0.2615 0.2539 0.2499 0.2403 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60388231 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403322.09541396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09497131 PAW double counting = 63201.71459440 -61580.18340680 entropy T*S EENTRO = -0.00089579 eigenvalues EBANDS = -2455.03702254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09836200 eV energy without entropy = -412.09746621 energy(sigma->0) = -412.09806340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12561 total energy-change (2. order) :-0.8495779E-01 (-0.6180777E-03) number of electron 674.0000010 magnetization -0.0507544 augmentation part 200.2398678 magnetization 0.0951521 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.233118 electrons x Angstroem Tr[quadrupol] -14403.568865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001590 eV added-field ion interaction -4.049229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45720E-01 rms(broyden)= 0.45719E-01 rms(prec ) = 0.50774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 24.2219 4.9724 2.8904 1.6261 1.6261 2.0633 2.0633 1.4643 1.0842 1.0842 1.0707 1.0707 0.8780 0.8780 0.7469 0.7469 0.5579 0.5579 0.5804 0.5804 0.5097 0.5097 0.5249 0.4474 0.4474 0.1245 0.3619 0.3332 0.3127 0.3127 0.3044 0.2809 0.1699 0.1770 0.1770 0.1956 0.1956 0.2011 0.2591 0.2525 0.2455 0.2387 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.60148441 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403301.99654205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97052148 PAW double counting = 63204.44200742 -61582.86144360 entropy T*S EENTRO = -0.00138093 eigenvalues EBANDS = -2474.14289559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18331978 eV energy without entropy = -412.18193885 energy(sigma->0) = -412.18285947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12052 total energy-change (2. order) :-0.4902512E-01 (-0.3541244E-03) number of electron 674.0000010 magnetization 0.1125860 augmentation part 200.2391845 magnetization 0.1979180 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.211585 electrons x Angstroem Tr[quadrupol] -14402.699767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001310 eV added-field ion interaction -4.937782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27086E-01 rms(broyden)= 0.27085E-01 rms(prec ) = 0.28074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 24.0811 6.0978 2.7809 2.3048 2.3048 1.6208 1.6208 1.5446 1.1203 1.1203 1.0838 1.0838 0.8833 0.8833 0.8099 0.7307 0.7307 0.5461 0.5461 0.5640 0.5640 0.5146 0.4810 0.4810 0.4244 0.4244 0.1285 0.3618 0.3211 0.3085 0.3085 0.1699 0.1774 0.1774 0.1956 0.1956 0.2010 0.3034 0.2793 0.2593 0.2544 0.2403 0.2411 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71321169 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403288.01569626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89624548 PAW double counting = 63210.24697420 -61588.66847806 entropy T*S EENTRO = -0.00170387 eigenvalues EBANDS = -2487.20782717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.23234490 eV energy without entropy = -412.23064103 energy(sigma->0) = -412.23177695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11698 total energy-change (2. order) :-0.5416476E-01 (-0.2715508E-03) number of electron 674.0000010 magnetization 0.0576226 augmentation part 200.2401171 magnetization 0.0798310 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.198422 electrons x Angstroem Tr[quadrupol] -14401.641284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001152 eV added-field ion interaction -12.918816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17392E-01 rms(broyden)= 0.17391E-01 rms(prec ) = 0.18184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 18.2115 6.1845 2.6187 2.2630 1.4148 1.4148 1.5876 1.5876 1.0572 1.0572 0.9433 0.9433 0.7956 0.7956 0.6282 0.6282 0.4989 0.4989 0.5759 0.4660 0.4660 0.4608 0.4608 0.1336 0.3703 0.3320 0.1691 0.1747 0.1747 0.1954 0.2012 0.3143 0.2922 0.2922 0.2766 0.2291 0.2608 0.2549 0.2403 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.73233548 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403277.76207675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82587102 PAW double counting = 63215.21400031 -61593.67010097 entropy T*S EENTRO = -0.00186184 eigenvalues EBANDS = -2489.42960600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.28650967 eV energy without entropy = -412.28464782 energy(sigma->0) = -412.28588905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11312 total energy-change (2. order) :-0.5930784E-01 (-0.1478905E-03) number of electron 674.0000010 magnetization 0.0960683 augmentation part 200.2434052 magnetization 0.1114012 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.197511 electrons x Angstroem Tr[quadrupol] -14401.600747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001141 eV added-field ion interaction -9.323742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15702E-01 rms(broyden)= 0.15701E-01 rms(prec ) = 0.16764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 18.2478 7.9240 2.5421 2.4310 1.4151 1.4151 1.5871 1.5871 1.0640 1.0640 0.9719 0.9719 0.8907 0.8907 0.6296 0.6296 0.4974 0.4974 0.6179 0.4609 0.4609 0.4675 0.4675 0.3970 0.1284 0.3415 0.3300 0.1692 0.1745 0.1745 0.1953 0.2012 0.2917 0.2917 0.2910 0.2290 0.2675 0.2605 0.2562 0.2405 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.32741992 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403273.82603874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76548494 PAW double counting = 63213.49465148 -61591.98129158 entropy T*S EENTRO = -0.00183817 eigenvalues EBANDS = -2496.92913444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.34581750 eV energy without entropy = -412.34397933 energy(sigma->0) = -412.34520478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11767 total energy-change (2. order) :-0.5567232E-01 (-0.1811988E-03) number of electron 674.0000010 magnetization 0.0882956 augmentation part 200.2442362 magnetization 0.0776588 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.193702 electrons x Angstroem Tr[quadrupol] -14401.048964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001098 eV added-field ion interaction -13.189440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16947E-01 rms(broyden)= 0.16946E-01 rms(prec ) = 0.22431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 18.2099 9.8349 2.4921 2.4921 1.4550 1.4550 1.6825 1.6825 1.0455 1.0455 0.9709 0.9709 0.9190 0.9190 0.7370 0.6366 0.6366 0.4981 0.4981 0.5628 0.4714 0.4714 0.4708 0.4472 0.3834 0.1284 0.3355 0.1691 0.1739 0.1739 0.3214 0.1961 0.2011 0.2913 0.2913 0.2833 0.2285 0.2603 0.2553 0.2553 0.2402 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.46176594 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403268.71044409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70697239 PAW double counting = 63214.51792081 -61593.01859341 entropy T*S EENTRO = -0.00195987 eigenvalues EBANDS = -2498.16208068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.40148982 eV energy without entropy = -412.39952995 energy(sigma->0) = -412.40083653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11228 total energy-change (2. order) :-0.3851921E-01 (-0.8365465E-04) number of electron 674.0000010 magnetization 0.1824229 augmentation part 200.2448416 magnetization 0.1674972 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.193599 electrons x Angstroem Tr[quadrupol] -14400.845691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001097 eV added-field ion interaction -14.337690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18284E-01 rms(broyden)= 0.18284E-01 rms(prec ) = 0.25238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 17.9421 10.9439 2.4738 2.4738 1.4582 1.4582 1.7524 1.7524 1.0428 1.0428 1.2946 0.9433 0.9433 0.8466 0.8466 0.6540 0.6540 0.4963 0.4963 0.6078 0.4685 0.4685 0.4702 0.4643 0.4643 0.1264 0.3582 0.3382 0.1686 0.1737 0.1737 0.1961 0.2011 0.3062 0.2915 0.2915 0.2795 0.2270 0.2591 0.2517 0.2486 0.2394 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.31351696 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403266.50184859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66871675 PAW double counting = 63216.03134092 -61594.54186285 entropy T*S EENTRO = -0.00198409 eigenvalues EBANDS = -2499.21281720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44000903 eV energy without entropy = -412.43802494 energy(sigma->0) = -412.43934767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) :-0.3029605E-01 (-0.7336276E-04) number of electron 674.0000010 magnetization 0.2103865 augmentation part 200.2434727 magnetization 0.1712086 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.200223 electrons x Angstroem Tr[quadrupol] -14400.847928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001173 eV added-field ion interaction -14.230882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16994E-01 rms(broyden)= 0.16993E-01 rms(prec ) = 0.23408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 17.6779 11.4090 2.6200 2.6200 2.1269 1.4550 1.4550 1.6818 1.6818 1.0452 1.0452 0.9518 0.9518 0.8155 0.8155 0.6569 0.6569 0.6515 0.4994 0.4994 0.5833 0.4715 0.4715 0.4795 0.4795 0.1280 0.3811 0.3495 0.1686 0.1737 0.1737 0.3232 0.1961 0.2012 0.3052 0.2946 0.2946 0.2769 0.2269 0.2595 0.2529 0.2394 0.2394 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.42024910 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403267.01313760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64717571 PAW double counting = 63220.21567486 -61598.74225814 entropy T*S EENTRO = -0.00199220 eigenvalues EBANDS = -2498.80094589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47030508 eV energy without entropy = -412.46831287 energy(sigma->0) = -412.46964101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10913 total energy-change (2. order) :-0.1253161E-01 (-0.3180883E-04) number of electron 674.0000010 magnetization 0.1609641 augmentation part 200.2419957 magnetization 0.1122810 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.215113 electrons x Angstroem Tr[quadrupol] -14401.116839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001354 eV added-field ion interaction -13.363738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11826E-01 rms(broyden)= 0.11826E-01 rms(prec ) = 0.14683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 14.1084 10.6245 2.6319 2.6319 1.6701 1.6701 1.6303 1.6303 0.7254 0.7254 0.9185 0.9185 0.7553 0.7553 0.7511 0.5116 0.5116 0.6091 0.4950 0.4950 0.4791 0.4791 0.1100 0.4104 0.1697 0.1737 0.1737 0.3408 0.3408 0.1959 0.3077 0.3077 0.2913 0.2741 0.2259 0.2666 0.2555 0.2474 0.2383 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28721157 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403271.30316869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64966408 PAW double counting = 63221.93228156 -61600.46882148 entropy T*S EENTRO = -0.00199019 eigenvalues EBANDS = -2495.38294261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48283668 eV energy without entropy = -412.48084650 energy(sigma->0) = -412.48217329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9847 total energy-change (2. order) :-0.2476809E-02 (-0.1118650E-04) number of electron 674.0000010 magnetization 0.0457056 augmentation part 200.2423492 magnetization 0.0079928 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.226035 electrons x Angstroem Tr[quadrupol] -14401.326541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001495 eV added-field ion interaction -13.367855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70484E-02 rms(broyden)= 0.70481E-02 rms(prec ) = 0.77903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 15.0053 10.3277 2.7409 2.5853 1.8018 1.8018 1.8471 1.4224 0.6965 0.6965 0.9025 0.9025 0.8924 0.8924 0.8969 0.6847 0.5006 0.5006 0.5643 0.5105 0.5105 0.4596 0.4186 0.4186 0.1080 0.3487 0.1698 0.1737 0.1737 0.1959 0.3215 0.3037 0.3037 0.2890 0.2262 0.2724 0.2644 0.2557 0.2467 0.2377 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28295352 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403274.88316230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65585940 PAW double counting = 63220.78795739 -61599.32566688 entropy T*S EENTRO = -0.00198790 eigenvalues EBANDS = -2491.80619581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48531349 eV energy without entropy = -412.48332560 energy(sigma->0) = -412.48465086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) :-0.4774077E-02 (-0.9875717E-05) number of electron 674.0000010 magnetization 0.0342863 augmentation part 200.2432791 magnetization 0.0218889 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.231139 electrons x Angstroem Tr[quadrupol] -14401.384150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001563 eV added-field ion interaction -13.669707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57625E-02 rms(broyden)= 0.57623E-02 rms(prec ) = 0.74939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 15.3329 10.4660 2.8289 2.5874 2.1587 1.8093 1.8093 1.2318 1.2318 0.7157 0.7157 0.9360 0.9360 0.8881 0.6780 0.6780 0.6598 0.4755 0.4755 0.5512 0.5512 0.4906 0.4906 0.0904 0.4256 0.3858 0.3488 0.1698 0.1748 0.1724 0.1959 0.3119 0.3016 0.3016 0.2225 0.2859 0.2738 0.2614 0.2570 0.2464 0.2363 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.98103407 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403275.96457988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65209028 PAW double counting = 63219.45343972 -61597.98732188 entropy T*S EENTRO = -0.00201109 eigenvalues EBANDS = -2490.42766788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49008757 eV energy without entropy = -412.48807648 energy(sigma->0) = -412.48941721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8511 total energy-change (2. order) :-0.4241185E-02 (-0.6893365E-05) number of electron 674.0000010 magnetization 0.0641702 augmentation part 200.2429765 magnetization 0.0552010 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.235145 electrons x Angstroem Tr[quadrupol] -14401.424844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001618 eV added-field ion interaction -13.906608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43522E-02 rms(broyden)= 0.43520E-02 rms(prec ) = 0.58397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 15.3142 10.5836 3.1887 2.5742 2.2849 1.8212 1.8212 1.3498 1.3498 0.6930 0.6930 0.9426 0.9426 0.9585 0.7614 0.7614 0.5050 0.5050 0.6302 0.5138 0.5138 0.5575 0.4592 0.4592 0.0997 0.4066 0.3542 0.1698 0.1741 0.1741 0.1959 0.3119 0.3062 0.3062 0.2218 0.2947 0.2812 0.2685 0.2685 0.2582 0.2464 0.2359 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.74407758 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403276.88064898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64964342 PAW double counting = 63219.56222902 -61598.09429078 entropy T*S EENTRO = -0.00200820 eigenvalues EBANDS = -2489.27825990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49432875 eV energy without entropy = -412.49232056 energy(sigma->0) = -412.49365935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8494 total energy-change (2. order) :-0.2627520E-02 (-0.5969345E-05) number of electron 674.0000010 magnetization 0.0239404 augmentation part 200.2420066 magnetization 0.0097741 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.240265 electrons x Angstroem Tr[quadrupol] -14401.526435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001689 eV added-field ion interaction -13.492568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40021E-02 rms(broyden)= 0.40019E-02 rms(prec ) = 0.43652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 15.5342 10.7198 3.7227 2.5791 2.2922 1.8340 1.8340 1.4614 1.4614 0.7248 0.7248 0.9977 0.9447 0.9447 0.7440 0.7440 0.6523 0.6523 0.5683 0.5683 0.4754 0.4754 0.4940 0.4940 0.1081 0.4033 0.3633 0.1699 0.1741 0.1741 0.3366 0.1964 0.2155 0.3098 0.2968 0.2968 0.2813 0.2813 0.2349 0.2392 0.2463 0.2576 0.2713 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.15804664 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403278.38156439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65072568 PAW double counting = 63219.85531981 -61598.38610189 entropy T*S EENTRO = -0.00200147 eigenvalues EBANDS = -2488.19630975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49695627 eV energy without entropy = -412.49495481 energy(sigma->0) = -412.49628912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8112 total energy-change (2. order) :-0.1609614E-02 (-0.4623762E-05) number of electron 674.0000010 magnetization -0.0399434 augmentation part 200.2418015 magnetization -0.0453976 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.245851 electrons x Angstroem Tr[quadrupol] -14401.643156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001768 eV added-field ion interaction -13.072715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22006E-02 rms(broyden)= 0.22003E-02 rms(prec ) = 0.24170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 9.7170 7.2075 4.1154 2.4339 2.0855 1.5494 1.3391 1.3391 1.0392 1.0392 0.7502 0.7502 0.8692 0.8692 0.6892 0.6892 0.6023 0.6023 0.4588 0.4588 0.4625 0.4625 0.1140 0.4109 0.3610 0.3610 0.1702 0.1804 0.1933 0.1933 0.3098 0.2229 0.2880 0.2804 0.2804 0.2718 0.2718 0.2536 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.57782006 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403280.00612791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65142080 PAW double counting = 63218.75853398 -61597.28787835 entropy T*S EENTRO = -0.00201001 eigenvalues EBANDS = -2486.99525354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49856589 eV energy without entropy = -412.49655588 energy(sigma->0) = -412.49789588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7335 total energy-change (2. order) :-0.4120553E-03 (-0.2715511E-05) number of electron 674.0000010 magnetization -0.0451040 augmentation part 200.2426140 magnetization -0.0363993 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.248164 electrons x Angstroem Tr[quadrupol] -14401.453430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001802 eV added-field ion interaction -17.638292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21525E-02 rms(broyden)= 0.21522E-02 rms(prec ) = 0.22654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1031 10.2891 6.5960 4.5085 2.4438 2.2415 1.6593 1.3279 1.3279 1.0677 1.0677 0.7603 0.7603 0.9059 0.9059 0.6841 0.6841 0.5938 0.5938 0.4709 0.4709 0.4528 0.4337 0.4337 0.1148 0.3693 0.3693 0.1704 0.1789 0.1920 0.1920 0.3247 0.2252 0.2451 0.2451 0.2470 0.2640 0.2640 0.2870 0.2870 0.2796 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.01220977 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403280.47364956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65042347 PAW double counting = 63217.69449631 -61596.22267764 entropy T*S EENTRO = -0.00200100 eigenvalues EBANDS = -2481.96270837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49897794 eV energy without entropy = -412.49697694 energy(sigma->0) = -412.49831094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6821 total energy-change (2. order) :-0.6554216E-03 (-0.1116571E-05) number of electron 674.0000010 magnetization -0.0310289 augmentation part 200.2427124 magnetization -0.0210249 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.249848 electrons x Angstroem Tr[quadrupol] -14401.356087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001826 eV added-field ion interaction -19.994357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19665E-02 rms(broyden)= 0.19662E-02 rms(prec ) = 0.20408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1309 10.3142 7.7396 4.5113 2.6621 2.2503 1.8188 1.3026 1.3026 1.3921 1.0684 0.7804 0.7804 0.8782 0.8782 0.6511 0.6511 0.6964 0.5880 0.5880 0.4592 0.4592 0.4504 0.4504 0.3947 0.1149 0.3661 0.3446 0.1697 0.1793 0.1890 0.1890 0.2028 0.3068 0.2277 0.2785 0.2785 0.2886 0.2797 0.2720 0.2504 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.65612053 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403280.82516099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64998271 PAW double counting = 63217.26338365 -61595.79039037 entropy T*S EENTRO = -0.00199035 eigenvalues EBANDS = -2479.25650762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49963336 eV energy without entropy = -412.49764301 energy(sigma->0) = -412.49896991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6806 total energy-change (2. order) :-0.4632247E-03 (-0.8004140E-06) number of electron 674.0000010 magnetization -0.0152071 augmentation part 200.2426856 magnetization -0.0076587 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.248226 electrons x Angstroem Tr[quadrupol] -14401.956736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001803 eV added-field ion interaction -8.014710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18705E-02 rms(broyden)= 0.18702E-02 rms(prec ) = 0.22907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 9.8784 9.8784 4.4466 2.8233 2.2172 1.7645 1.2176 1.2176 1.3333 1.3333 0.7686 0.7686 0.9229 0.9229 0.8129 0.6550 0.6550 0.5832 0.5832 0.4271 0.4271 0.5039 0.4927 0.4927 0.0744 0.3965 0.3765 0.3388 0.1696 0.1719 0.1904 0.1976 0.1976 0.2073 0.2982 0.2751 0.2751 0.2871 0.2766 0.2766 0.2396 0.2465 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63579105 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403280.84922663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64935320 PAW double counting = 63217.38055704 -61595.90811955 entropy T*S EENTRO = -0.00198964 eigenvalues EBANDS = -2491.21139112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50009659 eV energy without entropy = -412.49810694 energy(sigma->0) = -412.49943337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5884 total energy-change (2. order) :-0.1840296E-03 (-0.3683398E-06) number of electron 674.0000010 magnetization -0.0140037 augmentation part 200.2425218 magnetization -0.0097309 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.247813 electrons x Angstroem Tr[quadrupol] -14402.226188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001797 eV added-field ion interaction -2.825726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16165E-02 rms(broyden)= 0.16161E-02 rms(prec ) = 0.21462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 9.9523 9.4481 5.0370 2.8178 2.2476 1.7964 1.2894 1.2894 1.4482 1.4482 0.7690 0.7690 0.9212 0.9212 0.9105 0.6187 0.6187 0.6644 0.6644 0.5712 0.4121 0.4121 0.5039 0.5039 0.0831 0.3823 0.3623 0.3623 0.3384 0.1711 0.1753 0.1905 0.2023 0.2023 0.2091 0.2848 0.2848 0.2897 0.2897 0.2707 0.2676 0.2407 0.2487 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82478143 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403280.99905970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64940527 PAW double counting = 63217.40878861 -61595.93625196 entropy T*S EENTRO = -0.00199551 eigenvalues EBANDS = -2496.25087785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50028062 eV energy without entropy = -412.49828511 energy(sigma->0) = -412.49961545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4402 total energy-change (2. order) :-0.7164599E-04 (-0.1480667E-06) number of electron 674.0000010 magnetization -0.0078631 augmentation part 200.2425869 magnetization -0.0038171 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.248853 electrons x Angstroem Tr[quadrupol] -14402.352115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001812 eV added-field ion interaction -0.610133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69268E-03 rms(broyden)= 0.69176E-03 rms(prec ) = 0.71192E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 9.9919 9.9919 3.6641 2.0505 2.0505 1.7213 1.3200 1.3200 0.9775 0.9775 0.7595 0.7595 0.7956 0.7956 0.6372 0.6372 0.5869 0.5869 0.5496 0.5496 0.0563 0.3931 0.3931 0.3955 0.3955 0.3472 0.1710 0.1767 0.3184 0.1949 0.1949 0.2114 0.2589 0.2589 0.2870 0.2870 0.2715 0.2528 0.2508 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04035927 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403281.19441829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64933631 PAW double counting = 63217.27072787 -61595.79849674 entropy T*S EENTRO = -0.00199671 eigenvalues EBANDS = -2498.27079306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50035226 eV energy without entropy = -412.49835555 energy(sigma->0) = -412.49968669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1211875E-03 (-0.2304590E-06) number of electron 674.0000010 magnetization -0.0121399 augmentation part 200.2427015 magnetization -0.0098801 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.249463 electrons x Angstroem Tr[quadrupol] -14402.388174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001821 eV added-field ion interaction 0.132676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83205E-03 rms(broyden)= 0.83130E-03 rms(prec ) = 0.12099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 10.0695 10.0695 3.6564 2.1059 2.1059 1.7810 1.3293 1.3293 0.9791 0.9791 0.7179 0.7179 0.8092 0.8092 0.8004 0.8004 0.6487 0.5810 0.5810 0.0539 0.5047 0.3889 0.3889 0.4081 0.3614 0.3614 0.3534 0.1713 0.1768 0.1941 0.1941 0.2066 0.3158 0.2606 0.2606 0.2866 0.2866 0.2733 0.2389 0.2511 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78315853 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403281.11286286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64869219 PAW double counting = 63217.23618838 -61595.76440071 entropy T*S EENTRO = -0.00199719 eigenvalues EBANDS = -2499.09418087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50047345 eV energy without entropy = -412.49847626 energy(sigma->0) = -412.49980772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3100 total energy-change (2. order) :-0.1637675E-04 (-0.5009807E-07) number of electron 674.0000010 magnetization -0.0103063 augmentation part 200.2427303 magnetization -0.0072985 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.249802 electrons x Angstroem Tr[quadrupol] -14402.392106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001826 eV added-field ion interaction 0.132856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78288E-03 rms(broyden)= 0.78213E-03 rms(prec ) = 0.10745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 10.2017 10.2017 3.7364 2.3447 2.0670 1.6883 1.3518 1.3518 1.3298 0.9532 0.9532 0.7203 0.7203 0.8151 0.8151 0.8005 0.6525 0.0486 0.5649 0.5649 0.5100 0.5100 0.4012 0.4012 0.3547 0.3547 0.3611 0.3435 0.1707 0.1770 0.1937 0.1937 0.2035 0.3159 0.2650 0.2650 0.2889 0.2820 0.2733 0.2387 0.2506 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78333391 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403281.15057106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64855535 PAW double counting = 63217.10771826 -61595.63583833 entropy T*S EENTRO = -0.00199745 eigenvalues EBANDS = -2499.05661959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50048983 eV energy without entropy = -412.49849238 energy(sigma->0) = -412.49982401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3211 total energy-change (2. order) :-0.4823807E-05 (-0.3407703E-07) number of electron 674.0000010 magnetization -0.0103063 augmentation part 200.2427303 magnetization -0.0072985 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.250291 electrons x Angstroem Tr[quadrupol] -14402.396522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001833 eV added-field ion interaction 0.133116 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78358699 Ewald energy TEWEN = 353334.85429577 -Hartree energ DENC = -403281.19869634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64851436 PAW double counting = 63217.07922983 -61595.60737939 entropy T*S EENTRO = -0.00199860 eigenvalues EBANDS = -2499.00868059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50049465 eV energy without entropy = -412.49849605 energy(sigma->0) = -412.49982845 -------------------------------------------------------------------------------------------------------- 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 -73.7924 2 -73.7809 3 -73.7873 4 -73.7944 5 -73.7936 6 -73.7956 7 -73.7921 8 -73.7967 9 -73.7984 10 -73.7826 11 -73.7904 12 -73.7794 13 -73.7944 14 -73.7875 15 -73.7976 16 -73.7883 17 -74.3033 18 -74.3184 19 -74.2996 20 -74.3062 21 -74.2991 22 -74.3153 23 -74.3052 24 -74.3239 25 -74.3076 26 -74.3034 27 -74.3077 28 -74.3020 29 -74.3172 30 -74.3088 31 -74.3094 32 -74.3165 33 -74.3264 34 -74.3018 35 -74.3330 36 -74.3077 37 -74.2995 38 -74.2938 39 -74.3044 40 -74.3047 41 -74.3101 42 -74.3089 43 -74.3108 44 -74.3071 45 -74.3030 46 -74.3083 47 -74.3304 48 -74.2972 49 -73.8051 50 -73.7723 51 -73.8211 52 -73.7951 53 -73.8359 54 -73.7691 55 -73.8085 56 -73.7965 57 -73.7904 58 -73.7936 59 -73.7896 60 -73.8110 61 -73.8024 62 -73.8235 63 -73.7758 64 -73.7930 65 -38.2140 66 -40.4515 67 -40.0385 68 -40.4479 69 -75.3876 70 -76.1471 71 -77.8831 72 -77.4080 73 -95.2115 E-fermi : -0.1403 XC(G=0): -5.1502 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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) -37.75931 E6 (eV) : -19.9751 E8 (eV) : -17.7842 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388926.26195388068.68139************ -556.87966 -187.13448 -23.48540 Hartree399152.10352398543.40457************ -320.56455 -169.67539 46.85510 E(xc) -2991.84435 -2992.53340 -3010.62953 -0.82520 -0.16837 -0.22067 Local ************************805890.10838 850.44995 358.68933 -40.23674 n-local 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-.616E+00 -.106E+02 0.203E-03 -.712E-04 0.105E-01 ----------------------------------------------------------------------------------------------- -.436E+02 -.152E+02 0.686E+01 -.256E-12 -.185E-12 -.523E-11 0.436E+02 0.152E+02 -.468E+01 0.709E-03 0.579E-03 -.218E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00184 6.36670 0.02012 0.003746 -0.002889 -0.004348 9.61837 8.76699 0.01486 0.006022 -0.003545 0.003148 8.23294 6.36742 0.02128 -0.002177 -0.005146 -0.027870 6.84475 8.76757 0.02628 -0.000891 -0.002391 -0.012880 12.38672 3.96495 0.02155 0.005579 -0.000795 -0.009272 11.00416 1.56259 0.03030 -0.002111 -0.000609 -0.003177 9.61839 3.96493 0.02367 -0.000677 -0.004072 -0.016864 2.68950 1.56513 0.02141 0.000324 0.001938 0.006977 15.15963 8.76679 0.02998 0.002980 -0.001959 -0.003574 13.77159 6.36784 0.01677 0.003964 -0.001695 -0.007328 12.38714 8.76602 0.02158 0.003273 -0.001199 0.004004 5.45868 6.36732 0.01668 0.001530 -0.006670 -0.014264 8.23100 1.56205 0.02650 -0.000076 0.002865 -0.001732 6.84722 3.96353 0.02033 -0.003687 -0.000765 -0.008679 5.45987 1.56340 0.02667 0.003005 0.001028 -0.005428 4.07313 3.96383 0.01873 0.004912 0.000343 -0.016678 12.38789 7.16180 2.31771 0.002347 -0.001579 0.002070 11.00483 4.75814 2.31790 -0.009956 0.001565 -0.003733 9.61952 7.16454 2.31427 -0.006524 0.000903 -0.007639 13.77330 4.76038 2.30737 0.014600 0.004850 0.013417 11.00434 9.56105 2.32252 -0.004272 -0.003597 0.008927 4.07918 2.36236 2.32317 0.002465 0.004958 -0.010550 8.23590 9.56678 2.31385 -0.003309 -0.014707 0.020716 12.39416 2.35776 2.32188 0.004589 0.008738 0.002710 8.23336 4.75949 2.31158 -0.003171 0.016219 -0.017685 6.84360 7.16179 2.31156 0.007109 0.002678 -0.001284 5.45979 4.75817 2.30606 -0.003281 0.013683 0.018646 15.15971 7.15994 2.31529 0.006945 -0.003583 0.003390 9.61967 2.35560 2.32081 0.001995 0.002955 -0.001380 13.77283 9.56096 2.32627 0.008112 0.002019 -0.002846 6.84637 2.35967 2.32265 -0.006468 -0.005308 -0.009229 16.54734 9.55700 2.33282 0.004455 -0.008967 0.002796 5.46465 3.15465 4.58046 -0.044940 -0.010471 -0.083771 4.06844 5.55320 4.55348 0.019792 0.005249 -0.006845 2.68434 3.15279 4.57528 0.028829 0.009627 0.006199 12.38480 5.55111 4.57056 -0.000293 0.006279 -0.020364 6.84560 0.75597 4.58806 0.005190 0.005944 -0.020594 11.00242 7.95740 4.58249 0.005054 0.007051 -0.022458 4.07403 0.75992 4.58395 0.001574 0.001070 -0.016833 13.77482 7.96352 4.57669 -0.004379 -0.011420 -0.010225 9.62412 5.55416 4.56555 -0.003226 0.002451 -0.031524 8.24308 3.14998 4.56808 -0.019001 0.024143 0.009029 6.84763 5.55886 4.55163 0.002183 -0.023434 0.014326 11.00922 3.14357 4.57805 -0.017405 0.028291 -0.019164 8.23076 7.97536 4.56081 0.010284 -0.022748 -0.014070 1.30169 0.75685 4.58823 0.002389 -0.005327 -0.022978 5.45995 7.95536 4.58714 -0.003147 -0.006504 -0.021658 9.62023 0.75281 4.59101 -0.007457 0.002915 -0.021964 6.84581 3.93953 6.83460 0.036621 0.020094 0.049640 5.45386 1.54157 6.88804 0.016847 0.032388 -0.008625 4.04705 3.94417 6.84667 0.072731 0.022213 0.014213 8.23210 1.54509 6.88487 -0.000848 0.067388 0.076309 5.45725 6.35652 6.84129 0.021096 -0.033402 -0.024997 15.15462 8.75535 6.89226 0.008299 -0.004071 -0.005576 13.75598 6.36062 6.84205 0.004636 0.003065 0.014272 12.38571 8.75509 6.88800 -0.002390 0.005301 -0.010561 2.68035 1.54692 6.88823 0.004904 -0.000652 -0.014094 12.38073 3.95049 6.88003 0.006167 0.005649 -0.017967 11.00087 1.54847 6.89516 0.002212 0.001754 -0.027034 9.63542 3.94970 6.86132 -0.141997 -0.030677 0.144028 9.61842 8.76050 6.88330 0.000311 -0.003794 -0.019020 8.25168 6.38021 6.81751 -0.067876 0.017811 -0.154543 6.84763 8.76033 6.88707 -0.005877 -0.012042 -0.021254 11.00397 6.35663 6.88220 -0.001623 0.000798 -0.040768 8.32567 3.62451 9.38722 -0.914852 3.101410 0.559173 8.10601 5.35686 8.78537 2.168223 2.492778 -3.891421 5.52919 4.83189 9.54401 1.851910 -0.272218 0.680291 4.70295 6.15038 9.51758 0.215432 1.596816 0.674704 7.73507 5.01323 9.53536 -1.570524 -3.715646 1.102335 4.72446 5.24164 9.27564 -2.162360 -1.084563 -1.352841 8.65940 3.55853 10.86930 4.561872 -5.978194 -4.231947 6.40398 4.73529 11.44815 -6.473645 1.068050 -1.420562 7.65836 4.21680 11.52858 2.353928 2.691359 8.308778 ----------------------------------------------------------------------------------- total drift: -0.000204 0.000260 -0.000315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -450.2598029163 eV energy without entropy= -450.2578043153 energy(sigma->0) = -450.25913672 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.274 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.195 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.200 7.839 46 0.365 0.274 7.198 7.837 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.199 7.837 49 0.369 0.214 7.216 7.799 50 0.375 0.214 7.206 7.794 51 0.366 0.212 7.209 7.788 52 0.375 0.216 7.203 7.794 53 0.365 0.215 7.210 7.790 54 0.375 0.214 7.206 7.794 55 0.377 0.216 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.215 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.376 0.218 7.207 7.800 61 0.376 0.216 7.202 7.794 62 0.381 0.223 7.218 7.821 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.203 7.794 65 0.704 0.249 0.109 1.062 66 1.288 0.848 0.424 2.559 67 1.208 0.708 0.387 2.303 68 1.220 0.685 0.383 2.288 69 0.152 0.635 0.000 0.787 70 0.146 0.649 0.000 0.795 71 0.156 0.638 0.000 0.795 72 0.156 0.637 0.000 0.792 73 0.517 0.711 0.169 1.397 -------------------------------------------------- tot 29.23 21.37 462.32 512.93 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 -0.01 -0.01 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): 6604.026 User time (sec): 5334.812 System time (sec): 1269.214 Elapsed time (sec): 6609.083 Maximum memory used (kb): 202756. Average memory used (kb): N/A Minor page faults: 664932 Major page faults: 8 Voluntary context switches: 3406