vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 09:48:25 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 2.80 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 2.80 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 36 2.77 24 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- 33 2.76 35 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 2.78 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 23 2.78 47 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 0.995 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 2.78 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 2.77 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 2.77 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- 45 2.76 44 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 40 2.77 44 2.77 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 2.71 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 52 2.78 44 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 0.665 0.235- 66 2.19 61 2.75 64 2.75 45 2.76 41 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 0.378 0.323- 69 1.50 71 1.51 66 1.86 66 0.453 0.560 0.301- 69 0.98 65 1.86 62 2.19 49 2.71 67 0.248 0.503 0.329- 70 0.96 68 1.57 68 0.104 0.641 0.328- 70 0.95 67 1.57 69 0.436 0.520 0.329- 66 0.98 65 1.50 70 0.153 0.546 0.319- 68 0.95 67 0.96 71 0.598 0.369 0.374- 65 1.51 72 0.327 0.494 0.394- 73 0.474 0.439 0.398- 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) 0.660782700 0.663091110 0.000692360 0.411004900 0.913080520 0.000511970 0.410999150 0.663165040 0.000729680 0.160801540 0.913141010 0.000903690 0.910765520 0.412949540 0.000740820 0.911164680 0.162743590 0.001042670 0.661071900 0.412945680 0.000813310 0.161078720 0.163008580 0.000737510 0.910817010 0.913060390 0.001031880 0.910545740 0.663209520 0.000576630 0.660787060 0.912981060 0.000743230 0.160777490 0.663154000 0.000573170 0.661062950 0.162688810 0.000911970 0.411193990 0.412801130 0.000699130 0.411047670 0.162828800 0.000917430 0.160966530 0.412833550 0.000642950 0.744395120 0.745900380 0.079777000 0.744813560 0.495560260 0.079783450 0.494551610 0.746187040 0.079657900 0.994409410 0.495795300 0.079422150 0.494660440 0.995782120 0.079943670 0.244906760 0.246040800 0.079963080 0.244660940 0.996374370 0.079646930 0.995129210 0.245562060 0.079920540 0.494766480 0.495706200 0.079564500 0.244320160 0.745901080 0.079565820 0.244668860 0.495567370 0.079378050 0.994501610 0.745706560 0.079694360 0.744993030 0.245336070 0.079883700 0.744377110 0.995773750 0.080071440 0.494638650 0.245756870 0.079946050 0.994835060 0.995356840 0.080297660 0.328603490 0.328551230 0.157652470 0.077780850 0.578365830 0.156732930 0.077941780 0.328364740 0.157483560 0.827990420 0.578149600 0.157318820 0.578082670 0.078735540 0.157921410 0.577998710 0.828764820 0.157729560 0.327890190 0.079145280 0.157780210 0.827741380 0.829396260 0.157531290 0.578827790 0.578465680 0.157146220 0.579452680 0.328077960 0.157237470 0.328158610 0.578945890 0.156672110 0.829280970 0.327411520 0.157577500 0.327076680 0.830623640 0.156985180 0.077996160 0.078822580 0.157927220 0.078194150 0.828545610 0.157890710 0.828505810 0.078405230 0.158023040 0.412325400 0.410306430 0.235256640 0.411641570 0.160563950 0.237089140 0.159655300 0.410787110 0.235665760 0.662034940 0.160942860 0.236990090 0.161222450 0.662017140 0.235479310 0.910962750 0.911866280 0.237235350 0.909513350 0.662457100 0.235508550 0.661224780 0.911842980 0.237087670 0.161203520 0.161110150 0.237094890 0.910977700 0.411443710 0.236812470 0.911604020 0.161272560 0.237332620 0.663364100 0.411349640 0.236187550 0.411345980 0.912402970 0.236924970 0.411997870 0.664509010 0.234641720 0.161438640 0.912382280 0.237055220 0.661497200 0.662041360 0.236884790 0.561519920 0.378429540 0.323175510 0.452806360 0.559608140 0.301303210 0.247763450 0.503107110 0.328595600 0.103650940 0.641210410 0.327688520 0.436329710 0.520096320 0.329058210 0.152682300 0.545534690 0.319105160 0.597938980 0.368708350 0.373636780 0.326908210 0.494330720 0.393829960 0.473536750 0.439237750 0.397747270 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) 0.66078270 0.66309111 0.00069236 0.41100490 0.91308052 0.00051197 0.41099915 0.66316504 0.00072968 0.16080154 0.91314101 0.00090369 0.91076552 0.41294954 0.00074082 0.91116468 0.16274359 0.00104267 0.66107190 0.41294568 0.00081331 0.16107872 0.16300858 0.00073751 0.91081701 0.91306039 0.00103188 0.91054574 0.66320952 0.00057663 0.66078706 0.91298106 0.00074323 0.16077749 0.66315400 0.00057317 0.66106295 0.16268881 0.00091197 0.41119399 0.41280113 0.00069913 0.41104767 0.16282880 0.00091743 0.16096653 0.41283355 0.00064295 0.74439512 0.74590038 0.07977700 0.74481356 0.49556026 0.07978345 0.49455161 0.74618704 0.07965790 0.99440941 0.49579530 0.07942215 0.49466044 0.99578212 0.07994367 0.24490676 0.24604080 0.07996308 0.24466094 0.99637437 0.07964693 0.99512921 0.24556206 0.07992054 0.49476648 0.49570620 0.07956450 0.24432016 0.74590108 0.07956582 0.24466886 0.49556737 0.07937805 0.99450161 0.74570656 0.07969436 0.74499303 0.24533607 0.07988370 0.74437711 0.99577375 0.08007144 0.49463865 0.24575687 0.07994605 0.99483506 0.99535684 0.08029766 0.32860349 0.32855123 0.15765247 0.07778085 0.57836583 0.15673293 0.07794178 0.32836474 0.15748356 0.82799042 0.57814960 0.15731882 0.57808267 0.07873554 0.15792141 0.57799871 0.82876482 0.15772956 0.32789019 0.07914528 0.15778021 0.82774138 0.82939626 0.15753129 0.57882779 0.57846568 0.15714622 0.57945268 0.32807796 0.15723747 0.32815861 0.57894589 0.15667211 0.82928097 0.32741152 0.15757750 0.32707668 0.83062364 0.15698518 0.07799616 0.07882258 0.15792722 0.07819415 0.82854561 0.15789071 0.82850581 0.07840523 0.15802304 0.41232540 0.41030643 0.23525664 0.41164157 0.16056395 0.23708914 0.15965530 0.41078711 0.23566576 0.66203494 0.16094286 0.23699009 0.16122245 0.66201714 0.23547931 0.91096275 0.91186628 0.23723535 0.90951335 0.66245710 0.23550855 0.66122478 0.91184298 0.23708767 0.16120352 0.16111015 0.23709489 0.91097770 0.41144371 0.23681247 0.91160402 0.16127256 0.23733262 0.66336410 0.41134964 0.23618755 0.41134598 0.91240297 0.23692497 0.41199787 0.66450901 0.23464172 0.16143864 0.91238228 0.23705522 0.66149720 0.66204136 0.23688479 0.56151992 0.37842954 0.32317551 0.45280636 0.55960814 0.30130321 0.24776345 0.50310711 0.32859560 0.10365094 0.64121041 0.32768852 0.43632971 0.52009632 0.32905821 0.15268230 0.54553469 0.31910516 0.59793898 0.36870835 0.37363678 0.32690821 0.49433072 0.39382996 0.47353675 0.43923775 0.39774727 position of ions in cartesian coordinates (Angst): 11.00184291 6.36669342 0.02011473 9.61838526 8.76697583 0.01487396 8.23292775 6.36740326 0.02119896 6.84474120 8.76755663 0.02625437 12.38673011 3.96495003 0.02152261 11.00415160 1.56258850 0.03029208 9.61838077 3.96491297 0.02362862 2.68949328 1.56513281 0.02142644 15.15964005 8.76678255 0.02997860 13.77159691 6.36783033 0.01675249 12.38714348 8.76602086 0.02159262 5.45868428 6.36729726 0.01665197 8.23099531 1.56206253 0.02649493 6.84720831 3.96352507 0.02031141 5.45987718 1.56340665 0.02665355 4.07314146 3.96383635 0.01867925 12.38789435 7.16178963 2.31771427 11.00478582 4.75813986 2.31790166 9.61949367 7.16454201 2.31425413 13.77333273 4.76039661 2.30740502 11.00431789 9.56103825 2.32255644 4.07917118 2.36236969 2.32312034 8.23588180 9.56672476 2.31393542 12.39415784 2.35777305 2.32188446 8.23334811 4.75954111 2.31154063 6.84361765 7.16179636 2.31157898 5.45977146 4.75820813 2.30612381 15.15972531 7.15992866 2.31531338 9.61967051 2.35560320 2.32081416 13.77285499 9.56095789 2.32626846 6.84634947 2.35964353 2.32262558 16.54734587 9.55695491 2.33284070 5.46450074 3.15459659 4.58018451 4.06849000 5.55320056 4.55346966 2.68440588 3.15280600 4.57527727 12.38478907 5.55112442 4.57049117 6.84561064 0.75598215 4.58799787 11.00242897 7.95741557 4.58242416 4.07402326 0.75991629 4.58389567 13.77480108 7.96347836 4.57666394 9.62410033 5.55415927 4.56547673 8.24301683 3.15005247 4.56812776 6.84761847 5.55877002 4.55170269 11.00914347 3.14365362 4.57800645 8.23078604 7.97526310 4.56079813 1.30168451 0.75681787 4.58816666 5.45993111 7.95531082 4.58710596 9.62019564 0.75281067 4.59095046 6.84592290 3.93957211 6.83477283 5.45390660 1.54166061 6.88801138 4.04725965 3.94418738 6.84665875 8.23209308 1.54529873 6.88513373 5.45731538 6.35638165 6.84124193 15.15463637 8.75531726 6.89225913 13.75597991 6.36060595 6.84209142 12.38568755 8.75509355 6.88796867 2.68035307 1.54690497 6.88817843 12.38073504 3.95049175 6.87997345 11.00086793 1.54846435 6.89508506 9.63494659 3.94958853 6.86181801 9.61841081 8.76047031 6.88324184 8.25145069 6.38030743 6.81690792 6.84759868 8.76027165 6.88702592 11.00394527 6.35661420 6.88207452 8.32331956 3.63350500 9.38902806 8.12237765 5.37309791 8.75358499 5.53587703 4.83060122 9.54649475 4.70368481 6.15660508 9.52014189 7.72067093 4.99372374 9.55993469 4.71691706 5.23797117 9.27077458 8.67320507 3.54016664 10.85504967 6.36469552 4.74633439 11.44171026 7.68494626 4.21735724 11.55551756 -------------------------------------------------------------------------------------------------------- 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 : 8992 total energy-change (2. order) : 0.4231742E+04 (-0.2538657E+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] -14399.597850 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 = 1353.65636436 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403748.94736876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98629740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00042180 eigenvalues EBANDS = 2472.52347435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.74209991 eV energy without entropy = 4231.74252170 energy(sigma->0) = 4231.74224051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4331583E+04 (-0.3928470E+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] -14399.597850 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 = 1353.65636436 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403748.94736876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98629740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00274264 eigenvalues EBANDS = -1859.06228863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.84049863 eV energy without entropy = -99.84324128 energy(sigma->0) = -99.84141285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3242645E+03 (-0.3028286E+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] -14399.597850 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 = 1353.65636436 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403748.94736876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98629740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01036751 eigenvalues EBANDS = -2183.33437736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.10496249 eV energy without entropy = -424.11533000 energy(sigma->0) = -424.10841833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10624 total energy-change (2. order) :-0.8572316E+01 (-0.8463446E+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] -14399.597850 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 = 1353.65636436 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403748.94736876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98629740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01056994 eigenvalues EBANDS = -2191.90689537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.67727807 eV energy without entropy = -432.68784802 energy(sigma->0) = -432.68080139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.2960912E+00 (-0.2953696E+00) number of electron 674.0000009 magnetization 69.8663199 augmentation part 188.2309261 magnetization 53.6101808 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14399.597850 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) = 0.10196E+02 rms(broyden)= 0.10196E+02 rms(prec ) = 0.10275E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636436 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403748.94736876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98629740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01044934 eigenvalues EBANDS = -2192.20286592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.97336923 eV energy without entropy = -432.98381856 energy(sigma->0) = -432.97685234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9675 total energy-change (2. order) : 0.4024017E+02 (-0.1082090E+02) number of electron 674.0000010 magnetization 67.5736357 augmentation part 200.3514276 magnetization 51.8884980 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 1.094899 electrons x Angstroem Tr[quadrupol] -14385.426438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035071 eV added-field ion interaction 12.477029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79193E+01 rms(broyden)= 0.79183E+01 rms(prec ) = 0.87270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7903 0.7903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.09426128 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -402879.22797788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.46515416 PAW double counting = 52249.61241524 -50541.76411711 entropy T*S EENTRO = 0.01714256 eigenvalues EBANDS = -2948.60191267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.73320375 eV energy without entropy = -392.75034632 energy(sigma->0) = -392.73891794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11693 total energy-change (2. order) :-0.4845602E+03 (-0.5069052E+02) number of electron 674.0000008 magnetization 66.2009851 augmentation part 180.6117911 magnetization 46.0049223 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -7.348253 electrons x Angstroem Tr[quadrupol] -14395.667373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.579688 eV added-field ion interaction -324.906434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15498E+02 rms(broyden)= 0.15498E+02 rms(prec ) = 0.21257E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5329 0.9383 0.1275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1027.16618061 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403746.03520571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.83255897 PAW double counting = 55530.62818632 -53847.48857032 entropy T*S EENTRO = -0.00272599 eigenvalues EBANDS = -2195.06570554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -877.29345100 eV energy without entropy = -877.29072501 energy(sigma->0) = -877.29254234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9986 total energy-change (2. order) : 0.3862537E+03 (-0.1129008E+02) number of electron 674.0000010 magnetization 62.8077819 augmentation part 194.1707940 magnetization 50.7142156 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.070651 electrons x Angstroem Tr[quadrupol] -14403.789167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033535 eV added-field ion interaction 44.144914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89870E+01 rms(broyden)= 0.89866E+01 rms(prec ) = 0.10147E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6012 1.3369 0.3187 0.1481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.76368207 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403595.87434426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06997354 PAW double counting = 57364.37087190 -55703.80706100 entropy T*S EENTRO = 0.00410527 eigenvalues EBANDS = -2306.23880550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.03974733 eV energy without entropy = -491.04385260 energy(sigma->0) = -491.04111575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) : 0.6881257E+02 (-0.7930059E+01) number of electron 674.0000009 magnetization 59.5225794 augmentation part 199.9296321 magnetization 49.7643348 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.799435 electrons x Angstroem Tr[quadrupol] -14377.844946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018697 eV added-field ion interaction -42.503005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63010E+01 rms(broyden)= 0.63008E+01 rms(prec ) = 0.86930E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7214 1.7801 0.6654 0.3229 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.13060125 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -402810.64889865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22712391 PAW double counting = 60871.77074038 -59248.08867584 entropy T*S EENTRO = -0.00802977 eigenvalues EBANDS = -2905.28186888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.22717695 eV energy without entropy = -422.21914718 energy(sigma->0) = -422.22450036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) : 0.5836354E+02 (-0.3545279E+01) number of electron 674.0000010 magnetization 57.2481719 augmentation part 200.0530250 magnetization 42.6229336 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.600188 electrons x Angstroem Tr[quadrupol] -14408.281703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.074911 eV added-field ion interaction -56.429976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26835E+01 rms(broyden)= 0.26833E+01 rms(prec ) = 0.33640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7366 1.9287 0.6635 0.6635 0.3082 0.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.14741648 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403489.52976028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.59569242 PAW double counting = 62114.32255626 -60489.57707908 entropy T*S EENTRO = -0.01236966 eigenvalues EBANDS = -2160.48192570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.86363891 eV energy without entropy = -363.85126925 energy(sigma->0) = -363.85951569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10321 total energy-change (2. order) :-0.3575976E+01 (-0.1807781E+01) number of electron 674.0000010 magnetization 56.0609791 augmentation part 201.3544251 magnetization 40.7756931 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.134375 electrons x Angstroem Tr[quadrupol] -14406.129552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -5.540518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27149E+01 rms(broyden)= 0.27141E+01 rms(prec ) = 0.31614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 2.1319 0.5833 0.5833 0.1190 0.2949 0.5217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11125773 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403386.57601399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.60786290 PAW double counting = 62753.54591040 -61134.06395241 entropy T*S EENTRO = -0.00076163 eigenvalues EBANDS = -2309.73574815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.43961450 eV energy without entropy = -367.43885287 energy(sigma->0) = -367.43936062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) : 0.4910853E-01 (-0.4888305E+00) number of electron 674.0000010 magnetization 54.7927620 augmentation part 201.3326729 magnetization 38.1720439 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.484189 electrons x Angstroem Tr[quadrupol] -14404.220791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006859 eV added-field ion interaction 21.408623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20872E+01 rms(broyden)= 0.20871E+01 rms(prec ) = 0.26444E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 2.1572 0.6228 0.6228 0.5532 0.1189 0.2888 0.3417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.05406805 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403342.17047493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07482759 PAW double counting = 63123.59098029 -61507.23037148 entropy T*S EENTRO = -0.01039126 eigenvalues EBANDS = -2377.37097488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.39050596 eV energy without entropy = -367.38011470 energy(sigma->0) = -367.38704221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) :-0.2046333E+01 (-0.2660540E+00) number of electron 674.0000010 magnetization 53.6342560 augmentation part 201.0858366 magnetization 38.4289128 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.607061 electrons x Angstroem Tr[quadrupol] -14398.556818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010781 eV added-field ion interaction 19.596508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15571E+01 rms(broyden)= 0.15570E+01 rms(prec ) = 0.16918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6738 2.0390 0.7358 0.7358 0.5909 0.5909 0.1189 0.2896 0.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.23803065 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403264.46759104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.08306629 PAW double counting = 63210.57731721 -61594.62655526 entropy T*S EENTRO = -0.01258153 eigenvalues EBANDS = -2451.90035548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.43683850 eV energy without entropy = -369.42425698 energy(sigma->0) = -369.43264466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.2386182E+01 (-0.1744019E+00) number of electron 674.0000010 magnetization 52.7033380 augmentation part 200.8736691 magnetization 36.7458520 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.451177 electrons x Angstroem Tr[quadrupol] -14397.086015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005955 eV added-field ion interaction 11.872145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12677E+01 rms(broyden)= 0.12677E+01 rms(prec ) = 0.13419E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6439 1.9789 0.8337 0.8337 0.6014 0.6014 0.1189 0.2951 0.2951 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.51849301 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403247.21548731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.97385810 PAW double counting = 62980.03518779 -61360.65793030 entropy T*S EENTRO = -0.00194115 eigenvalues EBANDS = -2465.14703123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.82302043 eV energy without entropy = -371.82107929 energy(sigma->0) = -371.82237339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.2903352E+01 (-0.9125562E-01) number of electron 674.0000010 magnetization 49.4600296 augmentation part 200.7376551 magnetization 33.6524151 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.369330 electrons x Angstroem Tr[quadrupol] -14397.621284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003991 eV added-field ion interaction 21.839801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97671E+00 rms(broyden)= 0.97668E+00 rms(prec ) = 0.10240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6980 1.9759 1.1952 1.1952 0.5700 0.5700 0.5071 0.1189 0.3034 0.3373 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.48811437 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403260.05880864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50863017 PAW double counting = 62873.47227734 -61252.24050105 entropy T*S EENTRO = -0.00757465 eigenvalues EBANDS = -2464.56034057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.72637237 eV energy without entropy = -374.71879772 energy(sigma->0) = -374.72384749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11780 total energy-change (2. order) :-0.8990422E+01 (-0.2690047E+00) number of electron 674.0000010 magnetization 47.0751018 augmentation part 200.5024447 magnetization 31.8956714 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.451049 electrons x Angstroem Tr[quadrupol] -14397.016057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005952 eV added-field ion interaction 32.055196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10520E+01 rms(broyden)= 0.10520E+01 rms(prec ) = 0.11549E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7248 2.0821 1.3411 1.3411 0.6094 0.6094 0.6755 0.1189 0.3481 0.3202 0.3202 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.70154774 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403262.10686662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.38823617 PAW double counting = 62961.16032851 -61339.93024855 entropy T*S EENTRO = 0.00069424 eigenvalues EBANDS = -2475.60231619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71679405 eV energy without entropy = -383.71748829 energy(sigma->0) = -383.71702546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11047 total energy-change (2. order) :-0.3284631E+01 (-0.1411426E+00) number of electron 674.0000010 magnetization 45.3811954 augmentation part 200.3827677 magnetization 30.6140815 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.513762 electrons x Angstroem Tr[quadrupol] -14396.764249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007722 eV added-field ion interaction 34.979230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80302E+00 rms(broyden)= 0.80299E+00 rms(prec ) = 0.88519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 2.0618 1.6731 0.9842 0.9842 0.6299 0.6299 0.4586 0.1189 0.3022 0.3022 0.2916 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.62381150 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403270.10326274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.26359168 PAW double counting = 63005.33862062 -61384.27013552 entropy T*S EENTRO = -0.00035278 eigenvalues EBANDS = -2471.52552895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.00142553 eV energy without entropy = -387.00107275 energy(sigma->0) = -387.00130794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) :-0.2697147E+01 (-0.5103630E-01) number of electron 674.0000010 magnetization 43.7853640 augmentation part 200.3320666 magnetization 29.5190968 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.476522 electrons x Angstroem Tr[quadrupol] -14397.028555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006643 eV added-field ion interaction 32.443752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67397E+00 rms(broyden)= 0.67396E+00 rms(prec ) = 0.73788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7352 1.9985 1.9662 0.9975 0.9975 0.6336 0.6336 0.5609 0.5609 0.1189 0.3184 0.3184 0.2504 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.08941292 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403280.46905624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.40364956 PAW double counting = 62945.76732563 -61324.16584710 entropy T*S EENTRO = -0.00713952 eigenvalues EBANDS = -2459.98874879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.69857288 eV energy without entropy = -389.69143336 energy(sigma->0) = -389.69619304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.2259430E+01 (-0.4814574E-01) number of electron 674.0000010 magnetization 41.1445174 augmentation part 200.3144099 magnetization 27.5820274 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.442816 electrons x Angstroem Tr[quadrupol] -14397.530443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005737 eV added-field ion interaction 30.148878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62748E+00 rms(broyden)= 0.62748E+00 rms(prec ) = 0.67023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7691 2.2319 2.1047 1.2001 1.2001 0.6135 0.6135 0.7175 0.5956 0.1189 0.3186 0.3186 0.2807 0.2514 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.79544531 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403291.25863532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.87955624 PAW double counting = 62882.99827630 -61261.03247841 entropy T*S EENTRO = -0.01567799 eigenvalues EBANDS = -2447.99632017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.95800338 eV energy without entropy = -391.94232539 energy(sigma->0) = -391.95277738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11678 total energy-change (2. order) :-0.3048199E+01 (-0.8042748E-01) number of electron 674.0000010 magnetization 38.8582074 augmentation part 200.3157303 magnetization 26.3833554 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.413979 electrons x Angstroem Tr[quadrupol] -14398.121478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005014 eV added-field ion interaction 25.715208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57826E+00 rms(broyden)= 0.57825E+00 rms(prec ) = 0.60161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7829 2.4881 2.2301 1.3150 1.3150 0.6130 0.6130 0.6744 0.6744 0.1189 0.3882 0.3232 0.3031 0.2661 0.2024 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.36249787 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403305.28619235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.79399042 PAW double counting = 62804.31030078 -61181.99510675 entropy T*S EENTRO = -0.01908549 eigenvalues EBANDS = -2430.84443721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.00620208 eV energy without entropy = -394.98711660 energy(sigma->0) = -394.99984025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11361 total energy-change (2. order) :-0.2311924E+01 (-0.4670645E-01) number of electron 674.0000010 magnetization 34.8871168 augmentation part 200.3165919 magnetization 23.2869071 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.374436 electrons x Angstroem Tr[quadrupol] -14398.615676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004102 eV added-field ion interaction 22.141717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51792E+00 rms(broyden)= 0.51791E+00 rms(prec ) = 0.53317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8259 3.0012 2.3118 1.4745 1.4745 0.7408 0.7408 0.6190 0.6190 0.4761 0.1189 0.3470 0.3173 0.3173 0.2524 0.2049 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.78991888 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403314.97737223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.11130367 PAW double counting = 62748.33520125 -61125.73283545 entropy T*S EENTRO = -0.01801373 eigenvalues EBANDS = -2418.49815938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.31812633 eV energy without entropy = -397.30011260 energy(sigma->0) = -397.31212175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12356 total energy-change (2. order) :-0.3825314E+01 (-0.1057656E+00) number of electron 674.0000010 magnetization 29.0249710 augmentation part 200.2241805 magnetization 18.7946713 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.259781 electrons x Angstroem Tr[quadrupol] -14399.753941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001974 eV added-field ion interaction 13.811606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49894E+00 rms(broyden)= 0.49893E+00 rms(prec ) = 0.52850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 4.0520 2.3363 1.6255 1.6255 0.8324 0.8324 0.6220 0.6220 0.5338 0.5338 0.1189 0.3283 0.3078 0.3078 0.2555 0.2014 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.46193556 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403337.50802357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.30874220 PAW double counting = 62672.35741125 -61049.14943499 entropy T*S EENTRO = -0.01401573 eigenvalues EBANDS = -2389.27188533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.14343996 eV energy without entropy = -401.12942423 energy(sigma->0) = -401.13876805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13319 total energy-change (2. order) :-0.4512844E+01 (-0.1843700E+00) number of electron 674.0000010 magnetization 23.4074020 augmentation part 200.0275378 magnetization 15.4261459 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.018550 electrons x Angstroem Tr[quadrupol] -14402.399157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.820179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50985E+00 rms(broyden)= 0.50984E+00 rms(prec ) = 0.54112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9345 4.9058 2.3699 1.6990 1.6990 0.8912 0.8912 0.6200 0.6200 0.5689 0.5689 0.1189 0.3343 0.3091 0.3091 0.2684 0.2438 0.2042 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47247238 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403382.60758362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.90979560 PAW double counting = 62569.05697049 -60945.03959879 entropy T*S EENTRO = -0.02152379 eigenvalues EBANDS = -2333.09864654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.65628361 eV energy without entropy = -405.63475982 energy(sigma->0) = -405.64910901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12968 total energy-change (2. order) :-0.2646571E+01 (-0.1223204E+00) number of electron 674.0000010 magnetization 21.5190594 augmentation part 199.9460188 magnetization 16.0911641 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.187918 electrons x Angstroem Tr[quadrupol] -14404.940690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001033 eV added-field ion interaction -14.476309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54647E+00 rms(broyden)= 0.54645E+00 rms(prec ) = 0.56224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 4.9417 2.3761 1.7047 1.7047 0.8916 0.8916 0.6199 0.6199 0.5701 0.5701 0.1189 0.3338 0.3085 0.3085 0.2696 0.2427 0.2045 0.1984 0.0408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.17496151 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403422.47866776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83058775 PAW double counting = 62478.59617335 -60854.16693799 entropy T*S EENTRO = -0.03024191 eigenvalues EBANDS = -2278.90056036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.30285475 eV energy without entropy = -408.27261284 energy(sigma->0) = -408.29277411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.6842706E+00 (-0.1277701E-01) number of electron 674.0000010 magnetization 22.1575814 augmentation part 199.9298805 magnetization 17.6441053 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.306263 electrons x Angstroem Tr[quadrupol] -14406.052581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002744 eV added-field ion interaction -14.455350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52088E+00 rms(broyden)= 0.52087E+00 rms(prec ) = 0.53253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8747 4.8777 2.3442 1.6768 1.6768 0.9055 0.9055 0.6198 0.6198 0.5138 0.5749 0.5749 0.1189 0.3420 0.3092 0.3092 0.2985 0.2513 0.2044 0.1990 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.19420915 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403432.06462621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21739990 PAW double counting = 62450.36664692 -60825.91311072 entropy T*S EENTRO = -0.02654854 eigenvalues EBANDS = -2269.43292652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.98712536 eV energy without entropy = -408.96057682 energy(sigma->0) = -408.97827585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10291 total energy-change (2. order) : 0.1285814E+00 (-0.1774817E-02) number of electron 674.0000010 magnetization 23.3084224 augmentation part 199.9363717 magnetization 18.4542211 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.239089 electrons x Angstroem Tr[quadrupol] -14405.410089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001672 eV added-field ion interaction -18.418289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51429E+00 rms(broyden)= 0.51429E+00 rms(prec ) = 0.52197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8753 4.8313 2.3428 1.6704 1.6704 1.1465 0.9153 0.9153 0.6195 0.6195 0.5822 0.5822 0.1189 0.3257 0.3257 0.3155 0.3155 0.2547 0.2547 0.2009 0.2003 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.23234234 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403429.04974134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32325115 PAW double counting = 62459.05343282 -60834.60715942 entropy T*S EENTRO = -0.02943521 eigenvalues EBANDS = -2268.45306494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85854395 eV energy without entropy = -408.82910874 energy(sigma->0) = -408.84873222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10639 total energy-change (2. order) : 0.1729373E+00 (-0.2919566E-02) number of electron 674.0000010 magnetization 25.9788546 augmentation part 199.9596541 magnetization 20.4463984 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.253051 electrons x Angstroem Tr[quadrupol] -14404.978360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001873 eV added-field ion interaction -11.943758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53106E+00 rms(broyden)= 0.53105E+00 rms(prec ) = 0.57341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9036 4.7453 2.1866 2.3847 1.6628 1.6628 0.9270 0.9270 0.6183 0.6183 0.5983 0.5983 0.4037 0.4037 0.1189 0.3170 0.3119 0.3119 0.2558 0.2558 0.2034 0.1991 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.70667229 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403417.26365352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47787327 PAW double counting = 62470.23743766 -60845.86549076 entropy T*S EENTRO = -0.02809788 eigenvalues EBANDS = -2286.62217838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.68560667 eV energy without entropy = -408.65750879 energy(sigma->0) = -408.67624071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11839 total energy-change (2. order) : 0.5935210E+00 (-0.7333834E-02) number of electron 674.0000010 magnetization 28.6894013 augmentation part 199.9819369 magnetization 21.5253573 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.236526 electrons x Angstroem Tr[quadrupol] -14404.205390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001637 eV added-field ion interaction -6.223867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49402E+00 rms(broyden)= 0.49402E+00 rms(prec ) = 0.55804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0150 5.3094 4.1500 2.3675 1.6677 1.6677 1.0333 1.0333 0.6185 0.6185 0.6601 0.6601 0.5397 0.5397 0.1189 0.3639 0.3119 0.3067 0.3067 0.2497 0.2497 0.2029 0.1992 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.42680020 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403406.04088309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.18429465 PAW double counting = 62481.46880097 -60857.01217806 entropy T*S EENTRO = -0.02437251 eigenvalues EBANDS = -2303.76637850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.09208568 eV energy without entropy = -408.06771317 energy(sigma->0) = -408.08396151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13297 total energy-change (2. order) : 0.6371802E-02 (-0.1348744E-01) number of electron 674.0000010 magnetization 32.4136419 augmentation part 199.9686105 magnetization 23.8499723 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.228926 electrons x Angstroem Tr[quadrupol] -14404.248469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001533 eV added-field ion interaction -3.291776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51138E+00 rms(broyden)= 0.51137E+00 rms(prec ) = 0.53227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1151 6.3863 5.9644 2.3025 1.6324 1.6324 1.1515 1.1515 0.6190 0.6190 0.7274 0.7274 0.5684 0.5684 0.1189 0.3918 0.3171 0.3100 0.3100 0.2538 0.2538 0.2029 0.1990 0.1844 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35899484 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403411.65932989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.53004717 PAW double counting = 62487.04942951 -60862.45984543 entropy T*S EENTRO = -0.01164118 eigenvalues EBANDS = -2301.56519955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.08571388 eV energy without entropy = -408.07407270 energy(sigma->0) = -408.08183349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14134 total energy-change (2. order) : 0.1372087E+00 (-0.1957190E-01) number of electron 674.0000010 magnetization 32.6624955 augmentation part 199.9670117 magnetization 22.8826142 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.193253 electrons x Angstroem Tr[quadrupol] -14404.136103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001093 eV added-field ion interaction -1.625637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64838E+00 rms(broyden)= 0.64837E+00 rms(prec ) = 0.66600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 6.5525 5.9306 2.3045 1.6288 1.6288 1.1542 1.1542 0.6190 0.6190 0.7287 0.7287 0.5698 0.5698 0.1189 0.3909 0.3174 0.3099 0.3099 0.2538 0.2538 0.2029 0.1990 0.1838 0.1695 0.0226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.02557418 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403414.21487843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.16020852 PAW double counting = 62505.17027903 -60880.67148088 entropy T*S EENTRO = -0.00919124 eigenvalues EBANDS = -2301.08084701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.94850517 eV energy without entropy = -407.93931393 energy(sigma->0) = -407.94544142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10352 total energy-change (2. order) :-0.1401678E+00 (-0.4768443E-03) number of electron 674.0000010 magnetization 23.2614407 augmentation part 199.9683208 magnetization 13.4305911 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.190684 electrons x Angstroem Tr[quadrupol] -14404.010753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001064 eV added-field ion interaction -2.172960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65614E+00 rms(broyden)= 0.65614E+00 rms(prec ) = 0.67226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0378 7.9028 3.2049 2.2879 1.7298 1.7298 1.0141 1.1108 1.1108 0.6187 0.6187 0.7196 0.7196 0.6352 0.5040 0.4319 0.1189 0.3547 0.3086 0.3086 0.2962 0.2508 0.2508 0.2031 0.1992 0.1826 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.47828011 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403413.04344351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03028489 PAW double counting = 62507.10641287 -60882.60846588 entropy T*S EENTRO = -0.00870807 eigenvalues EBANDS = -2301.71486407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.08867300 eV energy without entropy = -408.07996493 energy(sigma->0) = -408.08577031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16453 total energy-change (2. order) :-0.1163184E+01 (-0.4942857E-01) number of electron 674.0000010 magnetization 18.2750972 augmentation part 199.9796084 magnetization 11.4712616 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.440787 electrons x Angstroem Tr[quadrupol] -14407.567492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005684 eV added-field ion interaction -6.338174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52610E+00 rms(broyden)= 0.52609E+00 rms(prec ) = 0.53618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 10.6401 2.2708 2.2708 2.2233 1.8563 1.8563 1.1087 1.1087 0.6185 0.6185 0.7021 0.7021 0.6103 0.6103 0.4188 0.4188 0.1189 0.3202 0.3202 0.3112 0.3112 0.2505 0.2505 0.2030 0.1991 0.1693 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.30844516 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403448.19276526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.39639728 PAW double counting = 62423.95979285 -60799.57905680 entropy T*S EENTRO = -0.02404386 eigenvalues EBANDS = -2261.79245736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25185733 eV energy without entropy = -409.22781347 energy(sigma->0) = -409.24384271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15511 total energy-change (2. order) :-0.6678902E+00 (-0.1712184E-01) number of electron 674.0000010 magnetization 11.5920207 augmentation part 199.9712003 magnetization 7.2098112 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.531641 electrons x Angstroem Tr[quadrupol] -14407.681354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008269 eV added-field ion interaction -29.851635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60813E+00 rms(broyden)= 0.60811E+00 rms(prec ) = 0.63915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2331 13.7332 2.3468 2.3468 2.1905 1.9549 1.9549 1.1323 1.1323 0.6185 0.6185 0.7351 0.7351 0.5950 0.5950 0.4515 0.4515 0.1189 0.3584 0.3192 0.3094 0.3094 0.2667 0.2499 0.2499 0.2031 0.1992 0.1693 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.79240021 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403446.58796801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47202885 PAW double counting = 62406.61819888 -60782.74112878 entropy T*S EENTRO = -0.02786256 eigenvalues EBANDS = -2239.11724679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91974753 eV energy without entropy = -409.89188497 energy(sigma->0) = -409.91046001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15445 total energy-change (2. order) :-0.7475414E+00 (-0.2105570E-01) number of electron 674.0000010 magnetization 7.4327704 augmentation part 199.9543603 magnetization 5.6700394 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.669145 electrons x Angstroem Tr[quadrupol] -14409.752726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013099 eV added-field ion interaction -25.593598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56805E+00 rms(broyden)= 0.56804E+00 rms(prec ) = 0.60911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 15.5080 2.3185 2.3185 2.1916 1.9818 1.9818 1.1404 1.1404 0.7550 0.7550 0.6184 0.6184 0.5985 0.5985 0.4476 0.4476 0.1189 0.3632 0.3412 0.3063 0.3063 0.2900 0.2492 0.2492 0.1987 0.2037 0.2020 0.1692 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.04560668 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403457.02040730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57121170 PAW double counting = 62368.13728580 -60744.60134839 entropy T*S EENTRO = 0.00443827 eigenvalues EBANDS = -2232.47590640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.66728898 eV energy without entropy = -410.67172725 energy(sigma->0) = -410.66876840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13828 total energy-change (2. order) :-0.1676164E+00 (-0.6819235E-02) number of electron 674.0000010 magnetization 6.6094513 augmentation part 199.9785903 magnetization 5.5128508 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.721269 electrons x Angstroem Tr[quadrupol] -14411.019511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015219 eV added-field ion interaction -21.131277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38128E+00 rms(broyden)= 0.38128E+00 rms(prec ) = 0.41656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2293 15.7127 2.3145 2.3145 2.1830 1.9860 1.9860 1.1378 1.1378 0.7594 0.7594 0.6184 0.6184 0.6030 0.6030 0.4247 0.4247 0.1189 0.3507 0.3507 0.3033 0.3033 0.2869 0.2488 0.2488 0.2031 0.1993 0.1818 0.1695 0.1658 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.50580670 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403461.08602374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29341119 PAW double counting = 62336.35393164 -60712.99161786 entropy T*S EENTRO = 0.01817241 eigenvalues EBANDS = -2232.60041639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83490541 eV energy without entropy = -410.85307781 energy(sigma->0) = -410.84096287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10436 total energy-change (2. order) : 0.1543075E+00 (-0.5259292E-03) number of electron 674.0000010 magnetization 6.9765172 augmentation part 199.9892603 magnetization 5.9522789 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.715053 electrons x Angstroem Tr[quadrupol] -14411.237331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014958 eV added-field ion interaction -16.682256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32939E+00 rms(broyden)= 0.32939E+00 rms(prec ) = 0.36351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 15.5366 2.3851 2.3851 2.1057 2.0244 2.0244 1.1265 1.1265 0.7363 0.7363 0.6182 0.6182 0.5575 0.5575 0.6137 0.6137 0.4724 0.4724 0.1189 0.3575 0.3154 0.3099 0.3099 0.2732 0.2508 0.2508 0.2031 0.1991 0.1692 0.1813 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.95508951 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403458.71051402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40559942 PAW double counting = 62335.47012873 -60712.20362967 entropy T*S EENTRO = 0.01659115 eigenvalues EBANDS = -2239.28569368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.68059791 eV energy without entropy = -410.69718906 energy(sigma->0) = -410.68612829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10422 total energy-change (2. order) :-0.7639012E-01 (-0.3322692E-03) number of electron 674.0000010 magnetization 5.8742132 augmentation part 200.0019713 magnetization 4.8455115 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.685693 electrons x Angstroem Tr[quadrupol] -14410.951184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013755 eV added-field ion interaction -13.951426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33123E+00 rms(broyden)= 0.33123E+00 rms(prec ) = 0.36675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 18.6323 2.3273 2.3273 2.2487 2.2487 1.7822 1.1222 1.1222 1.1090 1.1090 0.6184 0.6184 0.7179 0.7179 0.5742 0.5742 0.5528 0.5528 0.1189 0.3867 0.3467 0.3095 0.3095 0.3074 0.2527 0.2527 0.2488 0.2031 0.1991 0.1805 0.1692 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.68712297 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403450.66624321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29933118 PAW double counting = 62357.59625929 -60734.51646595 entropy T*S EENTRO = 0.01720244 eigenvalues EBANDS = -2249.84602541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75698803 eV energy without entropy = -410.77419047 energy(sigma->0) = -410.76272218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14317 total energy-change (2. order) :-0.6985021E+00 (-0.3518904E-02) number of electron 674.0000010 magnetization 3.6819910 augmentation part 200.0783803 magnetization 2.8058870 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.611528 electrons x Angstroem Tr[quadrupol] -14409.407118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010940 eV added-field ion interaction -32.512728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23167E+00 rms(broyden)= 0.23167E+00 rms(prec ) = 0.25086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 20.8233 2.3643 2.3643 2.1243 2.1243 1.6481 1.3648 1.3648 1.1339 1.1339 0.6186 0.6186 0.7131 0.7131 0.5481 0.5481 0.5467 0.5467 0.5362 0.1189 0.3762 0.3235 0.3095 0.3095 0.2983 0.2520 0.2520 0.2468 0.2031 0.1991 0.1807 0.1694 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.12863542 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403417.59139660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35993589 PAW double counting = 62416.55919060 -60794.32493981 entropy T*S EENTRO = 0.01264932 eigenvalues EBANDS = -2263.27139557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45549009 eV energy without entropy = -411.46813941 energy(sigma->0) = -411.45970653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13587 total energy-change (2. order) :-0.4283316E+00 (-0.2455031E-02) number of electron 674.0000010 magnetization 2.4343014 augmentation part 200.1268705 magnetization 1.8918881 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.571601 electrons x Angstroem Tr[quadrupol] -14408.991191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009558 eV added-field ion interaction -37.211683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14246E+00 rms(broyden)= 0.14245E+00 rms(prec ) = 0.14954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3803 21.6523 2.3993 2.3993 2.0124 2.0124 1.6534 1.6534 1.6040 1.1505 1.1505 0.6189 0.6189 0.7233 0.7233 0.5528 0.5528 0.6015 0.6015 0.5421 0.1189 0.3938 0.3367 0.3099 0.3099 0.3027 0.2684 0.2528 0.2528 0.2403 0.2031 0.1991 0.1806 0.1693 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.43106249 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403400.70577480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75363346 PAW double counting = 62412.98451912 -60791.06155410 entropy T*S EENTRO = 0.00351240 eigenvalues EBANDS = -2274.96105091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.88382168 eV energy without entropy = -411.88733408 energy(sigma->0) = -411.88499248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12551 total energy-change (2. order) :-0.2990287E+00 (-0.1380914E-02) number of electron 674.0000010 magnetization 1.9750200 augmentation part 200.1533550 magnetization 1.6820712 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.530027 electrons x Angstroem Tr[quadrupol] -14408.478252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008219 eV added-field ion interaction -36.086572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11069E+00 rms(broyden)= 0.11069E+00 rms(prec ) = 0.11752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 21.8743 2.4456 2.4456 1.9379 1.9379 1.8691 1.8691 1.6132 1.1279 1.1279 0.7238 0.7238 0.6190 0.6190 0.6226 0.6226 0.5640 0.5640 0.5208 0.4222 0.1189 0.3346 0.3158 0.3158 0.3089 0.3089 0.2536 0.2536 0.2442 0.1991 0.2031 0.2066 0.1807 0.1694 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.55751266 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403382.40938269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33478378 PAW double counting = 62414.62654867 -60792.87380727 entropy T*S EENTRO = -0.00043136 eigenvalues EBANDS = -2294.08990486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18285041 eV energy without entropy = -412.18241906 energy(sigma->0) = -412.18270663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11667 total energy-change (2. order) :-0.2699242E+00 (-0.8908943E-03) number of electron 674.0000010 magnetization 1.6408343 augmentation part 200.1633986 magnetization 1.4529879 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.489526 electrons x Angstroem Tr[quadrupol] -14407.912810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007011 eV added-field ion interaction -33.329112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77496E-01 rms(broyden)= 0.77495E-01 rms(prec ) = 0.81769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 22.1651 2.7549 2.7549 1.9044 1.9044 1.8951 1.8951 1.6577 1.0989 1.0989 0.7284 0.7284 0.6191 0.6191 0.6026 0.6026 0.6085 0.6085 0.5756 0.5756 0.4101 0.1189 0.3624 0.3151 0.3092 0.3092 0.2819 0.2512 0.2512 0.2476 0.2031 0.1991 0.1807 0.1692 0.1689 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.31618084 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403365.85803530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99952733 PAW double counting = 62425.71842280 -60804.06623901 entropy T*S EENTRO = -0.00141996 eigenvalues EBANDS = -2313.23304195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45277460 eV energy without entropy = -412.45135465 energy(sigma->0) = -412.45230129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12215 total energy-change (2. order) :-0.2756988E+00 (-0.1479004E-02) number of electron 674.0000010 magnetization 0.7888642 augmentation part 200.1702749 magnetization 0.6926586 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.424096 electrons x Angstroem Tr[quadrupol] -14406.969840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005262 eV added-field ion interaction -28.874368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76244E-01 rms(broyden)= 0.76242E-01 rms(prec ) = 0.88009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 22.8284 2.9891 2.9891 1.9232 1.9232 1.8026 1.8026 1.6786 1.1280 1.1280 0.6190 0.6190 0.7715 0.7715 0.7336 0.7336 0.5932 0.5932 0.6319 0.5326 0.5326 0.1189 0.3740 0.3363 0.3088 0.3088 0.3042 0.2725 0.2518 0.2518 0.2443 0.2031 0.1991 0.1806 0.1694 0.1690 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.77267379 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403340.24651063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65744065 PAW double counting = 62444.70548149 -60823.13069994 entropy T*S EENTRO = -0.00178064 eigenvalues EBANDS = -2343.15690875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72847337 eV energy without entropy = -412.72669274 energy(sigma->0) = -412.72787983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12234 total energy-change (2. order) :-0.5599872E-01 (-0.1475717E-02) number of electron 674.0000010 magnetization -0.0988595 augmentation part 200.1792946 magnetization -0.0255677 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.367081 electrons x Angstroem Tr[quadrupol] -14406.050946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003942 eV added-field ion interaction -23.897256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72534E-01 rms(broyden)= 0.72532E-01 rms(prec ) = 0.90675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 23.3808 3.1212 3.1212 1.9446 1.9446 1.6759 1.6759 1.6799 1.6799 1.0537 1.0537 0.6190 0.6190 0.7195 0.7195 0.6892 0.6892 0.5899 0.5899 0.5672 0.5672 0.4062 0.1189 0.3623 0.3094 0.3094 0.3150 0.2996 0.2675 0.2510 0.2510 0.2455 0.2031 0.1991 0.1806 0.1694 0.1690 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.75110556 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403312.46126720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50707766 PAW double counting = 62448.69578033 -60827.13586800 entropy T*S EENTRO = -0.00159616 eigenvalues EBANDS = -2375.81153494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.78447209 eV energy without entropy = -412.78287593 energy(sigma->0) = -412.78394004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11964 total energy-change (2. order) :-0.3325427E-01 (-0.1168631E-02) number of electron 674.0000010 magnetization -0.4712865 augmentation part 200.1926299 magnetization -0.2417561 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.322174 electrons x Angstroem Tr[quadrupol] -14405.257153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003037 eV added-field ion interaction -19.051310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73061E-01 rms(broyden)= 0.73060E-01 rms(prec ) = 0.89023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 23.6517 3.2827 3.2827 1.9537 1.9537 2.0600 2.0600 1.6462 1.6462 1.1175 1.1175 0.6190 0.6190 0.7349 0.7349 0.6820 0.6820 0.5971 0.5971 0.5736 0.5736 0.4850 0.1189 0.3747 0.3415 0.3092 0.3092 0.3098 0.2855 0.2519 0.2519 0.2559 0.2439 0.2031 0.1991 0.1806 0.1694 0.1689 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.59795742 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403288.19377704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38187369 PAW double counting = 62449.27771764 -60827.73917718 entropy T*S EENTRO = -0.00057720 eigenvalues EBANDS = -2404.81357434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.81772636 eV energy without entropy = -412.81714916 energy(sigma->0) = -412.81753396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12333 total energy-change (2. order) :-0.7751167E-01 (-0.1526360E-02) number of electron 674.0000010 magnetization -0.2307473 augmentation part 200.2070119 magnetization 0.0457214 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.261334 electrons x Angstroem Tr[quadrupol] -14404.051902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001998 eV added-field ion interaction -13.894179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67991E-01 rms(broyden)= 0.67990E-01 rms(prec ) = 0.79931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 23.5962 3.0248 3.0248 2.9884 1.9527 1.9527 2.1904 1.6991 1.6991 1.1375 1.1375 0.8184 0.8184 0.6190 0.6190 0.6605 0.6605 0.5994 0.5994 0.5983 0.5983 0.5229 0.4339 0.1189 0.3663 0.3332 0.3091 0.3091 0.3074 0.2793 0.2517 0.2517 0.2487 0.2447 0.2031 0.1991 0.1806 0.1694 0.1689 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.75612626 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403258.50219099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21927168 PAW double counting = 62461.49648311 -60840.00268467 entropy T*S EENTRO = -0.00006548 eigenvalues EBANDS = -2439.53400860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.89523803 eV energy without entropy = -412.89517255 energy(sigma->0) = -412.89521620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12080 total energy-change (2. order) :-0.7982112E-01 (-0.1109273E-02) number of electron 674.0000010 magnetization 0.0203169 augmentation part 200.2104621 magnetization 0.2204967 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.209517 electrons x Angstroem Tr[quadrupol] -14402.924624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001284 eV added-field ion interaction -9.263888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54047E-01 rms(broyden)= 0.54046E-01 rms(prec ) = 0.64545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 23.4736 4.6951 2.7233 2.7233 1.9504 1.9504 1.9554 1.7876 1.7876 1.1215 1.1215 0.9475 0.9475 0.6190 0.6190 0.6769 0.6769 0.5938 0.5938 0.6178 0.6178 0.5060 0.5060 0.1189 0.3749 0.3749 0.3227 0.3093 0.3093 0.3026 0.2760 0.2519 0.2519 0.2457 0.2457 0.2031 0.1991 0.1806 0.1694 0.1689 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.38713103 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403233.79554238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09648790 PAW double counting = 62475.43999448 -60853.94839646 entropy T*S EENTRO = -0.00087398 eigenvalues EBANDS = -2468.82569039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.97505915 eV energy without entropy = -412.97418517 energy(sigma->0) = -412.97476782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.6768750E-01 (-0.3095149E-03) number of electron 674.0000010 magnetization -0.0650578 augmentation part 200.2072771 magnetization 0.0494648 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.189159 electrons x Angstroem Tr[quadrupol] -14402.276752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001047 eV added-field ion interaction -7.234983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37674E-01 rms(broyden)= 0.37673E-01 rms(prec ) = 0.42065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 23.5338 5.2666 2.7511 2.7511 1.9484 1.9484 1.8775 1.8775 1.5083 1.1310 1.1310 1.1408 1.1408 0.6190 0.6190 0.6995 0.6995 0.5909 0.5909 0.6134 0.6134 0.5592 0.5592 0.5147 0.1189 0.3787 0.3461 0.3093 0.3093 0.3154 0.3053 0.2752 0.2518 0.2518 0.2472 0.2436 0.2031 0.1991 0.1806 0.1694 0.1689 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.41627413 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403221.23845483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01351768 PAW double counting = 62477.63083488 -60856.11107878 entropy T*S EENTRO = -0.00147185 eigenvalues EBANDS = -2483.42419852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04274665 eV energy without entropy = -413.04127480 energy(sigma->0) = -413.04225603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) :-0.4770399E-01 (-0.9417686E-04) number of electron 674.0000010 magnetization -0.1000700 augmentation part 200.2063831 magnetization 0.0033727 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.188057 electrons x Angstroem Tr[quadrupol] -14402.032099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001035 eV added-field ion interaction -6.631759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30248E-01 rms(broyden)= 0.30248E-01 rms(prec ) = 0.32746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 23.4192 6.3045 2.9371 2.9371 1.9486 1.9486 1.8735 1.8735 1.6510 1.6510 1.1088 1.1088 0.9656 0.6190 0.6190 0.7067 0.7067 0.5938 0.5938 0.6641 0.6641 0.6411 0.5487 0.5487 0.1189 0.3882 0.3806 0.3335 0.3090 0.3090 0.3182 0.3015 0.2736 0.2518 0.2518 0.2462 0.2446 0.2031 0.1991 0.1806 0.1694 0.1689 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.01951025 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403216.41142873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95903947 PAW double counting = 62472.28924454 -60850.73952683 entropy T*S EENTRO = -0.00157098 eigenvalues EBANDS = -2488.87754902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.09045064 eV energy without entropy = -413.08887966 energy(sigma->0) = -413.08992698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11281 total energy-change (2. order) :-0.6347468E-01 (-0.1479541E-03) number of electron 674.0000010 magnetization 0.0187766 augmentation part 200.2067648 magnetization 0.0972393 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.184787 electrons x Angstroem Tr[quadrupol] -14401.630771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000999 eV added-field ion interaction -6.516456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24150E-01 rms(broyden)= 0.24149E-01 rms(prec ) = 0.26558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 23.0679 7.8552 2.9660 2.9660 1.9507 1.9507 1.9140 1.9140 1.7221 1.7221 1.1075 1.1075 1.1282 0.6190 0.6190 0.7007 0.7007 0.7042 0.7042 0.5936 0.5936 0.6541 0.5646 0.5646 0.4812 0.1189 0.3853 0.3606 0.3244 0.3091 0.3091 0.3033 0.2840 0.2031 0.1991 0.2707 0.2518 0.2518 0.2461 0.2443 0.1806 0.1694 0.1689 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.13484905 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403209.65859240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89051418 PAW double counting = 62468.27041614 -60846.68662983 entropy T*S EENTRO = -0.00165143 eigenvalues EBANDS = -2495.77466170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.15392532 eV energy without entropy = -413.15227389 energy(sigma->0) = -413.15337485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.5496080E-01 (-0.1042549E-03) number of electron 674.0000010 magnetization 0.1051157 augmentation part 200.2057817 magnetization 0.1428031 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.179559 electrons x Angstroem Tr[quadrupol] -14401.286178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000943 eV added-field ion interaction -6.332080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16262E-01 rms(broyden)= 0.16262E-01 rms(prec ) = 0.17628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 22.8919 8.2856 2.4476 2.2982 2.2982 1.8011 1.8011 1.8171 1.8171 1.0399 1.0399 0.7332 0.7332 0.7901 0.7901 0.7232 0.7232 0.5888 0.5154 0.4721 0.4721 0.3838 0.3712 0.3712 0.1587 0.1668 0.1668 0.1689 0.1808 0.2000 0.2032 0.3334 0.3100 0.2936 0.2936 0.2662 0.2437 0.2462 0.2523 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.31928017 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403204.35479241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83648075 PAW double counting = 62470.56968706 -60848.97406242 entropy T*S EENTRO = -0.00178778 eigenvalues EBANDS = -2501.27552214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20888612 eV energy without entropy = -413.20709834 energy(sigma->0) = -413.20829020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.1496718E-01 (-0.5168554E-04) number of electron 674.0000010 magnetization 0.1199012 augmentation part 200.2006866 magnetization 0.1233567 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.200017 electrons x Angstroem Tr[quadrupol] -14401.337669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001170 eV added-field ion interaction -7.053513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93427E-02 rms(broyden)= 0.93412E-02 rms(prec ) = 0.10703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 22.7647 9.4810 2.6095 2.6095 1.8154 1.8154 2.1741 1.7862 1.7862 1.0927 0.9951 0.9951 0.9099 0.7303 0.7303 0.7082 0.7082 0.5763 0.5763 0.5032 0.5032 0.4332 0.3655 0.3655 0.3708 0.3317 0.3050 0.2949 0.2949 0.1652 0.1652 0.1787 0.1664 0.1688 0.2032 0.1995 0.2705 0.2519 0.2491 0.2435 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.59761986 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403207.56113243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84649743 PAW double counting = 62464.75218505 -60843.09691697 entropy T*S EENTRO = -0.00176372 eigenvalues EBANDS = -2497.43217319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.22385331 eV energy without entropy = -413.22208959 energy(sigma->0) = -413.22326540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.4558871E-01 (-0.2308200E-04) number of electron 674.0000010 magnetization 0.0861308 augmentation part 200.1975805 magnetization 0.0783959 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.205055 electrons x Angstroem Tr[quadrupol] -14401.283309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001230 eV added-field ion interaction -7.231198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68787E-02 rms(broyden)= 0.68783E-02 rms(prec ) = 0.76933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 22.7881 10.6558 2.7350 2.7350 1.8404 1.8404 2.0124 1.8144 1.8144 1.5440 1.0160 1.0160 0.7206 0.7206 0.8218 0.7129 0.7129 0.6195 0.6195 0.5457 0.5457 0.4905 0.4216 0.3669 0.3669 0.3708 0.1533 0.1668 0.1668 0.1688 0.1803 0.1995 0.2032 0.3209 0.3042 0.2921 0.2921 0.2681 0.2518 0.2428 0.2486 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.41987569 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403207.66115116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80995153 PAW double counting = 62466.49170239 -60844.84992217 entropy T*S EENTRO = -0.00178649 eigenvalues EBANDS = -2497.14994245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26944201 eV energy without entropy = -413.26765552 energy(sigma->0) = -413.26884652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.2794924E-01 (-0.1958575E-04) number of electron 674.0000010 magnetization 0.0510579 augmentation part 200.1960264 magnetization 0.0429873 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.213134 electrons x Angstroem Tr[quadrupol] -14401.290547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001329 eV added-field ion interaction -7.516079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52582E-02 rms(broyden)= 0.52578E-02 rms(prec ) = 0.59730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 22.8114 11.3398 2.7090 2.7090 1.8469 1.8469 1.9448 1.9448 1.8429 1.8429 0.9951 0.9951 0.7180 0.7180 0.8432 0.8432 0.6687 0.6687 0.6240 0.6240 0.5063 0.5063 0.4425 0.3883 0.3711 0.3711 0.1513 0.3389 0.1670 0.1670 0.1688 0.1803 0.1995 0.2032 0.3186 0.3052 0.2887 0.2887 0.2689 0.2518 0.2484 0.2427 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.13489564 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403208.79393016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78994458 PAW double counting = 62466.52889299 -60844.89526262 entropy T*S EENTRO = -0.00182744 eigenvalues EBANDS = -2495.73193491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29739126 eV energy without entropy = -413.29556382 energy(sigma->0) = -413.29678211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9241 total energy-change (2. order) :-0.1009243E-01 (-0.9539737E-05) number of electron 674.0000010 magnetization 0.0428093 augmentation part 200.1963234 magnetization 0.0382152 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.218679 electrons x Angstroem Tr[quadrupol] -14400.916771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001399 eV added-field ion interaction -15.541128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35271E-02 rms(broyden)= 0.35268E-02 rms(prec ) = 0.42306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 22.7523 11.9440 2.7693 2.7693 1.8466 1.8466 2.1907 2.1907 1.7791 1.7791 0.9865 0.9865 0.9708 0.9708 0.7252 0.7252 0.7051 0.7051 0.6100 0.6100 0.5603 0.5103 0.5103 0.4523 0.3707 0.3557 0.3557 0.3350 0.1639 0.1639 0.1793 0.1664 0.1689 0.1995 0.2032 0.3076 0.2924 0.2924 0.2956 0.2692 0.2521 0.2484 0.2426 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.10977674 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403210.00306681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78399711 PAW double counting = 62465.96997623 -60844.34069544 entropy T*S EENTRO = -0.00186105 eigenvalues EBANDS = -2486.49744113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30748369 eV energy without entropy = -413.30562264 energy(sigma->0) = -413.30686334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8778 total energy-change (2. order) :-0.4249202E-02 (-0.6228673E-05) number of electron 674.0000010 magnetization 0.0270134 augmentation part 200.1965000 magnetization 0.0224157 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.226214 electrons x Angstroem Tr[quadrupol] -14400.784772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001497 eV added-field ion interaction -19.451313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42092E-02 rms(broyden)= 0.42089E-02 rms(prec ) = 0.55426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 17.6157 11.7573 2.8399 2.6030 1.9478 1.9478 1.9537 1.9537 1.4375 1.4375 0.9674 0.9674 0.7883 0.7883 0.6043 0.6043 0.6263 0.6263 0.5624 0.4855 0.1146 0.3865 0.3692 0.1677 0.1677 0.1689 0.1809 0.1994 0.3511 0.3278 0.3278 0.3222 0.3038 0.2765 0.2765 0.2593 0.2425 0.2425 0.2458 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.19949371 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403211.36736112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78327813 PAW double counting = 62465.59297976 -60843.96769433 entropy T*S EENTRO = -0.00186610 eigenvalues EBANDS = -2481.22239359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31173289 eV energy without entropy = -413.30986679 energy(sigma->0) = -413.31111086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8182 total energy-change (2. order) :-0.2038022E-02 (-0.4426425E-05) number of electron 674.0000010 magnetization 0.0177224 augmentation part 200.1968221 magnetization 0.0155278 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.232188 electrons x Angstroem Tr[quadrupol] -14400.759836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001577 eV added-field ion interaction -21.350473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32348E-02 rms(broyden)= 0.32345E-02 rms(prec ) = 0.44420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 17.8366 11.9977 3.3786 2.5307 1.9611 1.9611 1.9514 1.9514 1.5822 1.5822 0.9686 0.9686 0.8416 0.8416 0.6027 0.6027 0.6312 0.6312 0.5685 0.5396 0.4913 0.1151 0.3821 0.3725 0.1808 0.1677 0.1677 0.1689 0.1995 0.3294 0.3294 0.3351 0.3133 0.3019 0.2787 0.2663 0.2424 0.2424 0.2457 0.2494 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.30025363 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403212.62747837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78361185 PAW double counting = 62464.95433067 -60843.33025671 entropy T*S EENTRO = -0.00185722 eigenvalues EBANDS = -2478.06420541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31377091 eV energy without entropy = -413.31191369 energy(sigma->0) = -413.31315184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7662 total energy-change (2. order) :-0.1390789E-02 (-0.2860464E-05) number of electron 674.0000010 magnetization 0.0071436 augmentation part 200.1964940 magnetization 0.0055259 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.236968 electrons x Angstroem Tr[quadrupol] -14400.802992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001643 eV added-field ion interaction -21.789992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22569E-02 rms(broyden)= 0.22565E-02 rms(prec ) = 0.28430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 17.7801 12.0945 3.9029 2.4981 1.9764 1.9764 1.9954 1.9954 1.5168 1.5168 1.4103 0.9802 0.9802 0.6067 0.6067 0.6999 0.6999 0.6654 0.5810 0.5649 0.4912 0.1091 0.3954 0.1811 0.1680 0.1680 0.1691 0.1995 0.3719 0.3588 0.3298 0.3298 0.3303 0.3026 0.3026 0.2752 0.2616 0.2370 0.2506 0.2467 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.86066900 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403213.89766877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78536016 PAW double counting = 62464.21854534 -60842.59349129 entropy T*S EENTRO = -0.00187878 eigenvalues EBANDS = -2476.35852801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31516170 eV energy without entropy = -413.31328293 energy(sigma->0) = -413.31453544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7004 total energy-change (2. order) :-0.8557195E-03 (-0.1719700E-05) number of electron 674.0000010 magnetization 0.0055310 augmentation part 200.1962386 magnetization 0.0045252 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.241016 electrons x Angstroem Tr[quadrupol] -14400.847580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001699 eV added-field ion interaction -22.162258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10528E-02 rms(broyden)= 0.10521E-02 rms(prec ) = 0.12528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 17.7951 12.1591 4.1699 2.4881 1.9747 1.9747 2.0209 2.0209 1.7154 1.4257 1.4257 1.0458 1.0458 0.7301 0.7301 0.6046 0.6046 0.6170 0.6170 0.5652 0.5477 0.4961 0.1045 0.3927 0.3553 0.3553 0.3365 0.3365 0.1811 0.1680 0.1680 0.1691 0.1997 0.3208 0.3021 0.2979 0.2759 0.2309 0.2618 0.2509 0.2473 0.2435 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.48834603 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403215.07627908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78727591 PAW double counting = 62463.21993240 -60841.59211016 entropy T*S EENTRO = -0.00188288 eigenvalues EBANDS = -2474.81313029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31601742 eV energy without entropy = -413.31413454 energy(sigma->0) = -413.31538980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6381 total energy-change (2. order) :-0.1645063E-03 (-0.5213446E-06) number of electron 674.0000010 magnetization 0.0011342 augmentation part 200.1961055 magnetization 0.0000845 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.242914 electrons x Angstroem Tr[quadrupol] -14400.912322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001726 eV added-field ion interaction -21.612034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91809E-03 rms(broyden)= 0.91737E-03 rms(prec ) = 0.11419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 17.9025 12.1661 4.3850 2.5469 1.9597 1.9597 2.0462 2.0462 1.8487 1.4882 1.4882 1.0418 1.0418 0.7855 0.7855 0.6008 0.6008 0.6351 0.6351 0.5740 0.5457 0.5457 0.4770 0.1035 0.3764 0.3625 0.3475 0.3376 0.3376 0.1811 0.1691 0.1680 0.1680 0.1997 0.3131 0.3044 0.2876 0.2757 0.2309 0.2618 0.2508 0.2470 0.2434 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.03854355 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403215.78239867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78858380 PAW double counting = 62462.91642660 -60841.28788603 entropy T*S EENTRO = -0.00188496 eigenvalues EBANDS = -2474.65939689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31618193 eV energy without entropy = -413.31429697 energy(sigma->0) = -413.31555361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) :-0.2052301E-03 (-0.3423539E-06) number of electron 674.0000010 magnetization -0.0048268 augmentation part 200.1961566 magnetization -0.0049407 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.244773 electrons x Angstroem Tr[quadrupol] -14400.976796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001753 eV added-field ion interaction -21.047134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90413E-03 rms(broyden)= 0.90342E-03 rms(prec ) = 0.11853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 12.6761 10.3580 4.6977 1.8290 1.8290 2.1894 2.1894 2.0905 1.6736 1.0709 1.0709 0.9497 0.9497 0.6142 0.6142 0.6527 0.6527 0.6234 0.5302 0.0986 0.4512 0.3831 0.3831 0.3865 0.1813 0.1692 0.1679 0.1679 0.3416 0.3226 0.2294 0.3039 0.3039 0.2847 0.2770 0.2645 0.2364 0.2438 0.2460 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.60341677 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403216.44116860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78951612 PAW double counting = 62462.75105846 -60841.12304528 entropy T*S EENTRO = -0.00188047 eigenvalues EBANDS = -2474.56611481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31638716 eV energy without entropy = -413.31450668 energy(sigma->0) = -413.31576033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5145 total energy-change (2. order) :-0.1693338E-03 (-0.2304133E-06) number of electron 674.0000010 magnetization -0.0052852 augmentation part 200.1962694 magnetization -0.0038396 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.245958 electrons x Angstroem Tr[quadrupol] -14401.033899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001770 eV added-field ion interaction -20.415176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59630E-03 rms(broyden)= 0.59522E-03 rms(prec ) = 0.71807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 13.0403 10.1541 5.0364 1.8262 1.8262 2.1951 2.1951 2.2122 1.6779 1.0881 1.0881 1.1113 0.8227 0.8227 0.6169 0.6169 0.6786 0.6234 0.5572 0.5281 0.1003 0.4599 0.1811 0.1678 0.1678 0.1692 0.3818 0.3565 0.3565 0.3407 0.3221 0.2293 0.3039 0.2962 0.2846 0.2743 0.2635 0.2365 0.2434 0.2463 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.23535750 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403216.88955876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79007507 PAW double counting = 62462.63872020 -60841.01116230 entropy T*S EENTRO = -0.00187322 eigenvalues EBANDS = -2474.74994564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31655649 eV energy without entropy = -413.31468328 energy(sigma->0) = -413.31593209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5908 total energy-change (2. order) :-0.2012908E-03 (-0.2958852E-06) number of electron 674.0000010 magnetization -0.0077218 augmentation part 200.1962646 magnetization -0.0063440 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.244082 electrons x Angstroem Tr[quadrupol] -14401.643422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001743 eV added-field ion interaction -8.607439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19888E-02 rms(broyden)= 0.19883E-02 rms(prec ) = 0.29475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 13.0584 9.9581 5.0548 1.8335 1.8335 2.2240 2.1339 2.1339 1.9034 1.3510 1.0778 1.0778 0.8608 0.8608 0.5925 0.5925 0.6463 0.6057 0.6057 0.0534 0.5387 0.4668 0.4668 0.3818 0.3529 0.3529 0.1813 0.1677 0.1682 0.1695 0.3236 0.3208 0.3034 0.2257 0.2938 0.2745 0.2756 0.2584 0.2367 0.2485 0.2445 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.04312126 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403217.28302274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79054913 PAW double counting = 62462.68577614 -60841.05886499 entropy T*S EENTRO = -0.00187264 eigenvalues EBANDS = -2486.16427460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31675778 eV energy without entropy = -413.31488514 energy(sigma->0) = -413.31613357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3627 total energy-change (2. order) :-0.9718540E-04 (-0.6084972E-07) number of electron 674.0000010 magnetization -0.0066864 augmentation part 200.1962610 magnetization -0.0048043 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.243606 electrons x Angstroem Tr[quadrupol] -14401.945819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001736 eV added-field ion interaction -2.776033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16442E-02 rms(broyden)= 0.16438E-02 rms(prec ) = 0.24521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3044 13.3271 9.9138 5.0444 1.8218 1.8218 2.2151 2.1246 2.1246 1.9328 1.5813 1.0748 1.0748 0.8874 0.8874 0.5900 0.5900 0.6789 0.6789 0.6815 0.5746 0.0564 0.5145 0.4501 0.4501 0.3820 0.1810 0.1677 0.1680 0.1695 0.3362 0.3362 0.3261 0.3209 0.2287 0.3022 0.2947 0.2358 0.2701 0.2759 0.2583 0.2431 0.2487 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87453472 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403217.41432740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79054150 PAW double counting = 62462.70448579 -60841.07770162 entropy T*S EENTRO = -0.00187467 eigenvalues EBANDS = -2491.86434394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31685497 eV energy without entropy = -413.31498030 energy(sigma->0) = -413.31623008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3112 total energy-change (2. order) :-0.5988657E-04 (-0.3054343E-07) number of electron 674.0000010 magnetization -0.0046177 augmentation part 200.1962124 magnetization -0.0029975 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.244003 electrons x Angstroem Tr[quadrupol] -14402.096912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001742 eV added-field ion interaction 0.131492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60563E-03 rms(broyden)= 0.60452E-03 rms(prec ) = 0.84918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 13.5721 10.2834 5.1084 1.8300 1.8300 2.2902 2.2902 2.1536 2.1536 1.6240 1.0565 1.0565 1.1846 0.8865 0.6053 0.6053 0.6958 0.6958 0.6858 0.6858 0.0433 0.5510 0.4687 0.4687 0.3911 0.1811 0.1676 0.1683 0.1693 0.3552 0.3552 0.3240 0.3240 0.3069 0.3069 0.2276 0.2325 0.2431 0.2476 0.2487 0.2559 0.2686 0.2699 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78205392 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403217.48396801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79062372 PAW double counting = 62462.75560966 -60841.12908122 entropy T*S EENTRO = -0.00187848 eigenvalues EBANDS = -2494.70210511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31691486 eV energy without entropy = -413.31503638 energy(sigma->0) = -413.31628870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5950 total energy-change (2. order) :-0.1697029E-03 (-0.3732675E-06) number of electron 674.0000010 magnetization -0.0004577 augmentation part 200.1961094 magnetization 0.0006168 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.245988 electrons x Angstroem Tr[quadrupol] -14402.148515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001770 eV added-field ion interaction 0.866499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17545E-02 rms(broyden)= 0.17541E-02 rms(prec ) = 0.25640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2665 12.1020 8.0572 5.2088 2.4007 2.4007 2.0565 2.0565 1.4141 1.1277 1.1277 1.1783 0.9564 0.8304 0.8304 0.5415 0.5415 0.6664 0.6271 0.6271 0.0269 0.5647 0.4767 0.3809 0.3710 0.1671 0.1688 0.1806 0.1985 0.3391 0.3277 0.3159 0.2328 0.3024 0.2436 0.2503 0.2465 0.2788 0.2744 0.2679 0.2942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51703262 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403217.76245139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79103681 PAW double counting = 62462.73684614 -60841.11030436 entropy T*S EENTRO = -0.00188203 eigenvalues EBANDS = -2495.15919299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31708456 eV energy without entropy = -413.31520253 energy(sigma->0) = -413.31645722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4333 total energy-change (2. order) :-0.1185442E-03 (-0.1413972E-06) number of electron 674.0000010 magnetization 0.0001372 augmentation part 200.1960427 magnetization 0.0001754 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.247539 electrons x Angstroem Tr[quadrupol] -14401.744271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001793 eV added-field ion interaction -7.252226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19823E-02 rms(broyden)= 0.19819E-02 rms(prec ) = 0.29561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 12.0957 8.0824 5.9221 2.5294 2.5294 1.9791 1.9791 1.4522 1.1319 1.1319 1.2214 1.2214 0.8528 0.8528 0.5765 0.5765 0.6036 0.6036 0.6732 0.5960 0.0275 0.5352 0.4141 0.3814 0.3710 0.1672 0.1688 0.1801 0.1927 0.3342 0.3222 0.3175 0.2999 0.2953 0.2324 0.2779 0.2746 0.2550 0.2433 0.2456 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.39828542 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403217.92686302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79130229 PAW double counting = 62462.74299553 -60841.11664618 entropy T*S EENTRO = -0.00188444 eigenvalues EBANDS = -2486.87622336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31720310 eV energy without entropy = -413.31531867 energy(sigma->0) = -413.31657496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2799 total energy-change (2. order) :-0.2288879E-04 (-0.2841431E-07) number of electron 674.0000010 magnetization 0.0013562 augmentation part 200.1960606 magnetization 0.0012558 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.248236 electrons x Angstroem Tr[quadrupol] -14401.524267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001803 eV added-field ion interaction -11.716519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16446E-02 rms(broyden)= 0.16442E-02 rms(prec ) = 0.24587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 12.0930 8.3784 6.5635 2.6006 2.6006 1.9224 1.9224 1.8783 1.0671 1.0671 1.2482 1.2482 0.8271 0.8271 0.5914 0.5914 0.7050 0.6311 0.6311 0.6124 0.0299 0.5295 0.4815 0.4480 0.3794 0.3672 0.1671 0.1688 0.1807 0.1904 0.3371 0.3229 0.3159 0.2969 0.2902 0.2329 0.2743 0.2647 0.2647 0.2435 0.2501 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.93398211 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403218.01359060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79140864 PAW double counting = 62462.71413766 -60841.08790577 entropy T*S EENTRO = -0.00188268 eigenvalues EBANDS = -2482.32520601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31722599 eV energy without entropy = -413.31534331 energy(sigma->0) = -413.31659843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2905 total energy-change (2. order) :-0.1633320E-04 (-0.2619771E-07) number of electron 674.0000010 magnetization 0.0020860 augmentation part 200.1960813 magnetization 0.0017283 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.248275 electrons x Angstroem Tr[quadrupol] -14401.454722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001803 eV added-field ion interaction -13.199854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71118E-03 rms(broyden)= 0.71025E-03 rms(prec ) = 0.10694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 12.0918 8.1221 7.1947 2.9061 2.5186 2.0281 1.9247 1.9247 1.1432 1.1432 1.2858 1.0823 0.9607 0.8983 0.8983 0.5611 0.5611 0.6729 0.5823 0.5823 0.0209 0.6101 0.5458 0.4294 0.4145 0.1672 0.1688 0.1824 0.1824 0.3741 0.3518 0.3335 0.3222 0.3161 0.2326 0.2970 0.2876 0.2737 0.2633 0.2633 0.2435 0.2502 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.45064613 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403218.09489846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79151273 PAW double counting = 62462.69784112 -60841.07169772 entropy T*S EENTRO = -0.00188073 eigenvalues EBANDS = -2480.76059603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31724232 eV energy without entropy = -413.31536159 energy(sigma->0) = -413.31661541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4260 total energy-change (2. order) :-0.1962728E-04 (-0.9203504E-07) number of electron 674.0000010 magnetization 0.0008062 augmentation part 200.1961198 magnetization 0.0003022 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.248202 electrons x Angstroem Tr[quadrupol] -14401.422253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001802 eV added-field ion interaction -13.936539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18007E-03 rms(broyden)= 0.17635E-03 rms(prec ) = 0.19382E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 12.0991 7.9033 7.9033 3.2964 2.5248 2.0460 1.9309 1.9309 1.4632 1.2136 1.2136 0.9896 0.9896 0.9430 0.9430 0.5753 0.5753 0.0227 0.6102 0.6102 0.6533 0.6533 0.5362 0.4384 0.4384 0.1805 0.1805 0.1672 0.1689 0.3763 0.3538 0.3426 0.3230 0.3213 0.3162 0.2330 0.2962 0.2580 0.2580 0.2809 0.2732 0.2508 0.2437 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.71396259 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403218.17154342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79156136 PAW double counting = 62462.66067680 -60841.03447876 entropy T*S EENTRO = -0.00187762 eigenvalues EBANDS = -2479.94739355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31726195 eV energy without entropy = -413.31538433 energy(sigma->0) = -413.31663608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2876 total energy-change (2. order) :-0.1356717E-04 (-0.1977635E-07) number of electron 674.0000010 magnetization 0.0005184 augmentation part 200.1961326 magnetization 0.0002900 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.248249 electrons x Angstroem Tr[quadrupol] -14401.424943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001803 eV added-field ion interaction -13.939177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10148E-03 rms(broyden)= 0.95059E-04 rms(prec ) = 0.11326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 11.1758 8.8205 6.4747 3.6646 2.3573 1.9568 1.5728 1.4191 1.4191 1.1104 1.1104 0.7048 0.7048 0.8353 0.8353 0.7432 0.0003 0.6671 0.6250 0.5926 0.4217 0.4217 0.3645 0.3645 0.1684 0.1672 0.1851 0.3520 0.3476 0.3008 0.3008 0.3248 0.3033 0.2270 0.2719 0.2449 0.2449 0.2528 0.2515 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.71132397 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403218.21281352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79149343 PAW double counting = 62462.60490457 -60840.97843428 entropy T*S EENTRO = -0.00187854 eigenvalues EBANDS = -2479.90370181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31727552 eV energy without entropy = -413.31539698 energy(sigma->0) = -413.31664934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2370 total energy-change (2. order) :-0.2945249E-05 (-0.4639095E-08) number of electron 674.0000010 magnetization 0.0005184 augmentation part 200.1961326 magnetization 0.0002900 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.248274 electrons x Angstroem Tr[quadrupol] -14401.424986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001803 eV added-field ion interaction -13.940575 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.70992570 Ewald energy TEWEN = 353266.72119734 -Hartree energ DENC = -403218.21085504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79143312 PAW double counting = 62462.60228849 -60840.97582913 entropy T*S EENTRO = -0.00187800 eigenvalues EBANDS = -2479.90419427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31727846 eV energy without entropy = -413.31540047 energy(sigma->0) = -413.31665246 -------------------------------------------------------------------------------------------------------- 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 -73.7757 2 -73.7642 3 -73.7706 4 -73.7777 5 -73.7767 6 -73.7787 7 -73.7753 8 -73.7798 9 -73.7818 10 -73.7658 11 -73.7738 12 -73.7627 13 -73.7778 14 -73.7709 15 -73.7808 16 -73.7714 17 -74.2867 18 -74.3014 19 -74.2830 20 -74.2893 21 -74.2826 22 -74.2985 23 -74.2871 24 -74.3073 25 -74.2913 26 -74.2869 27 -74.2907 28 -74.2853 29 -74.3006 30 -74.2925 31 -74.2926 32 -74.3000 33 -74.3093 34 -74.2848 35 -74.3164 36 -74.2910 37 -74.2827 38 -74.2769 39 -74.2876 40 -74.2880 41 -74.2932 42 -74.2917 43 -74.2944 44 -74.2901 45 -74.2839 46 -74.2913 47 -74.3139 48 -74.2801 49 -73.7874 50 -73.7551 51 -73.8053 52 -73.7771 53 -73.8205 54 -73.7517 55 -73.7909 56 -73.7794 57 -73.7732 58 -73.7760 59 -73.7725 60 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.75622 E6 (eV) : -19.9732 E8 (eV) : -17.7830 % 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 388864.17896388025.42972************ -547.16870 -178.29751 -9.05898 Hartree399107.17062398495.64439************ -323.10909 -164.29366 51.55228 E(xc) -2990.88941 -2991.61844 -3009.66386 -0.84118 -0.17031 -0.19822 Local ************************805823.74289 845.43161 345.41608 -57.41032 n-local 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0.690E+00 -.114E+02 -.328E-04 -.479E-04 0.583E-03 ----------------------------------------------------------------------------------------------- -.378E+02 -.186E+02 0.186E+01 0.227E-12 0.128E-12 0.246E-10 0.378E+02 0.186E+02 -.169E+01 -.380E-03 -.641E-03 -.161E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00184 6.36669 0.02011 0.003464 -0.002930 -0.004778 9.61839 8.76698 0.01487 0.005997 -0.003581 0.003342 8.23293 6.36740 0.02120 -0.001945 -0.005022 -0.027199 6.84474 8.76756 0.02625 -0.000669 -0.002388 -0.012359 12.38673 3.96495 0.02152 0.005613 -0.001138 -0.009097 11.00415 1.56259 0.03029 -0.001836 -0.000447 -0.003544 9.61838 3.96491 0.02363 -0.000923 -0.003956 -0.016967 2.68949 1.56513 0.02143 0.000008 0.003018 0.006314 15.15964 8.76678 0.02998 0.002882 -0.002008 -0.003375 13.77160 6.36783 0.01675 0.003937 -0.001734 -0.007019 12.38714 8.76602 0.02159 0.002928 -0.001098 0.004032 5.45868 6.36730 0.01665 0.001761 -0.006551 -0.014532 8.23100 1.56206 0.02649 0.000201 0.002613 -0.002454 6.84721 3.96353 0.02031 -0.003214 -0.000633 -0.008368 5.45988 1.56341 0.02665 0.002946 0.000644 -0.005376 4.07314 3.96384 0.01868 0.004687 0.000050 -0.017170 12.38789 7.16179 2.31771 0.002078 -0.001899 0.001709 11.00479 4.75814 2.31790 -0.008014 0.001582 -0.005498 9.61949 7.16454 2.31425 -0.005775 0.001895 -0.006738 13.77333 4.76040 2.30741 0.014540 0.004586 0.012599 11.00432 9.56104 2.32256 -0.004374 -0.003125 0.008629 4.07917 2.36237 2.32312 0.001857 0.004445 -0.011900 8.23588 9.56672 2.31394 -0.002471 -0.010996 0.014485 12.39416 2.35777 2.32188 0.004726 0.008838 0.003492 8.23335 4.75954 2.31154 -0.003472 0.015019 -0.016539 6.84362 7.16180 2.31158 0.006494 0.002579 -0.000490 5.45977 4.75821 2.30612 -0.004600 0.013158 0.016123 15.15973 7.15993 2.31531 0.007066 -0.004388 0.003294 9.61967 2.35560 2.32081 0.001247 0.003257 -0.000996 13.77285 9.56096 2.32627 0.007727 0.001816 -0.002690 6.84635 2.35964 2.32263 -0.006204 -0.004846 -0.008977 16.54735 9.55695 2.33284 0.004444 -0.008492 0.002929 5.46450 3.15460 4.58018 -0.043232 -0.009851 -0.080073 4.06849 5.55320 4.55347 0.018847 0.005661 -0.007638 2.68441 3.15281 4.57528 0.029093 0.009985 0.008371 12.38479 5.55112 4.57049 -0.000343 0.006168 -0.018969 6.84561 0.75598 4.58800 0.005434 0.006418 -0.019400 11.00243 7.95742 4.58242 0.004583 0.006606 -0.021744 4.07402 0.75992 4.58390 0.000948 0.000036 -0.016493 13.77480 7.96348 4.57666 -0.004259 -0.010793 -0.008816 9.62410 5.55416 4.56548 -0.002452 0.001800 -0.032577 8.24302 3.15005 4.56813 -0.018701 0.022816 0.009449 6.84762 5.55877 4.55170 0.001046 -0.022161 0.011837 11.00914 3.14365 4.57801 -0.017505 0.028161 -0.016509 8.23079 7.97526 4.56080 0.009753 -0.017178 -0.017163 1.30168 0.75682 4.58817 0.002510 -0.005257 -0.022553 5.45993 7.95531 4.58711 -0.002299 -0.008411 -0.018539 9.62020 0.75281 4.59095 -0.007608 0.003525 -0.020132 6.84592 3.93957 6.83477 0.035946 0.020531 0.053611 5.45391 1.54166 6.88801 0.018286 0.032439 -0.010738 4.04726 3.94419 6.84666 0.071871 0.024247 0.018324 8.23209 1.54530 6.88513 -0.000969 0.061558 0.065747 5.45732 6.35638 6.84124 0.010887 -0.035144 -0.011382 15.15464 8.75532 6.89226 0.007413 -0.002665 -0.006488 13.75598 6.36061 6.84209 0.002603 0.004378 0.011624 12.38569 8.75509 6.88797 -0.002058 0.005914 -0.011031 2.68035 1.54690 6.88818 0.004789 -0.001467 -0.014690 12.38074 3.95049 6.87997 0.003321 0.005484 -0.018558 11.00087 1.54846 6.89509 0.000315 0.003833 -0.027007 9.63495 3.94959 6.86182 -0.135946 -0.025680 0.136011 9.61841 8.76047 6.88324 -0.000500 -0.003276 -0.021621 8.25145 6.38031 6.81691 -0.067758 -0.030978 -0.054165 6.84760 8.76027 6.88703 -0.004561 -0.010031 -0.024448 11.00395 6.35661 6.88207 0.002546 0.001439 -0.041935 8.32332 3.63350 9.38903 -1.050317 3.164075 0.669074 8.12238 5.37310 8.75358 0.431584 0.888102 -0.425952 5.53588 4.83060 9.54649 1.270111 -0.008104 0.515097 4.70368 6.15661 9.52014 0.201903 0.985012 0.498920 7.72067 4.99372 9.55993 0.241710 -2.005515 -2.638680 4.71692 5.23797 9.27077 -1.556762 -0.737356 -1.024022 8.67321 3.54017 10.85505 3.452993 -5.302614 -3.019629 6.36470 4.74633 11.44171 -1.857290 -0.812802 -0.588501 7.68495 4.21736 11.55552 -1.097035 3.762829 6.350508 ----------------------------------------------------------------------------------- total drift: -0.000392 0.000214 0.008786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -451.0734967410 eV energy without entropy= -451.0716187424 energy(sigma->0) = -451.07287074 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 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 0.376 0.214 7.202 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 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 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 7.198 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 7.837 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 7.198 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 7.837 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 7.840 46 0.365 0.274 7.197 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 0.213 7.206 7.794 51 0.366 0.212 7.209 7.787 52 0.375 0.215 7.203 7.793 53 0.365 0.215 7.210 7.789 54 0.375 0.214 7.206 7.794 55 0.376 0.215 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 7.201 7.794 62 0.381 0.224 7.217 7.822 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.203 7.794 65 0.714 0.263 0.117 1.094 66 1.193 0.722 0.356 2.271 67 1.189 0.689 0.375 2.253 68 1.205 0.666 0.372 2.243 69 0.153 0.626 0.000 0.779 70 0.146 0.646 0.000 0.792 71 0.156 0.636 0.000 0.792 72 0.156 0.626 0.000 0.782 73 0.521 0.692 0.142 1.356 -------------------------------------------------- tot 29.12 21.18 462.21 512.51 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 0.000 0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 15 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 -0.000 0.000 0.000 0.000 18 -0.000 0.000 0.000 0.000 19 -0.000 0.000 0.000 0.000 20 -0.000 0.000 0.000 0.000 21 -0.000 -0.000 0.000 0.000 22 -0.000 0.000 0.000 0.000 23 -0.000 0.000 0.000 0.000 24 0.000 0.000 0.000 0.000 25 -0.000 0.000 0.000 0.000 26 -0.000 0.000 0.000 0.000 27 -0.000 0.000 0.000 0.000 28 -0.000 0.000 0.000 0.000 29 0.000 0.000 0.000 0.000 30 -0.000 0.000 0.000 0.000 31 -0.000 0.000 0.000 0.000 32 -0.000 0.000 0.000 0.000 33 -0.000 0.000 0.000 0.000 34 -0.000 0.000 0.000 0.000 35 -0.000 0.000 0.000 0.000 36 -0.000 0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 -0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 0.000 0.000 0.000 42 -0.000 0.000 0.000 0.000 43 -0.000 0.000 0.000 0.000 44 -0.000 0.000 0.000 0.000 45 -0.000 0.000 0.000 0.000 46 -0.000 0.000 0.000 0.000 47 -0.000 0.000 0.000 0.000 48 -0.000 0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 0.000 0.000 0.000 67 -0.000 0.000 0.000 -0.000 68 -0.000 -0.000 0.000 0.000 69 0.000 0.000 -0.000 0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5953.614 User time (sec): 4783.669 System time (sec): 1169.945 Elapsed time (sec): 5960.435 Maximum memory used (kb): 214952. Average memory used (kb): N/A Minor page faults: 448272 Major page faults: 8 Voluntary context switches: 3187