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 2024.10.01 11:35:59 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 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 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 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 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.76 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 23 2.77 30 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 49 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78 40 2.78 51 2.80 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 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 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 43 2.77 44 2.77 62 2.77 45 2.78 64 2.80 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 48 2.77 24 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.328 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.78 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 32 2.77 40 2.77 48 2.78 53 2.78 46 2.78 28 2.78 26 2.78 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 51 2.80 62 2.80 43 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 54 2.78 49 2.78 63 2.79 51 2.79 55 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 60 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 66 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.29 64 2.76 61 2.76 63 2.77 41 2.77 60 2.78 45 2.78 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.80 36 2.81 65 0.575 0.365 0.330- 71 1.11 66 1.96 73 2.07 66 0.466 0.555 0.305- 69 0.97 65 1.96 62 2.29 60 2.78 67 0.244 0.509 0.331- 70 0.98 68 1.54 68 0.102 0.645 0.330- 70 0.97 67 1.54 69 0.411 0.555 0.331- 66 0.97 70 0.151 0.553 0.317- 68 0.97 67 0.98 71 0.596 0.342 0.367- 65 1.11 72 0.347 0.459 0.395- 73 0.464 0.481 0.387- 65 2.07 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550 length of vectors 11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660830070 0.662980290 0.000669170 0.411043570 0.913044560 0.000580140 0.410975280 0.663080810 0.000638390 0.160811530 0.913072280 0.000911770 0.910822470 0.412892530 0.000708270 0.911128480 0.162723450 0.001056930 0.661037480 0.412885430 0.000746090 0.160963280 0.163024640 0.000666070 0.910902780 0.913010970 0.001107170 0.910629010 0.663154270 0.000577290 0.660794980 0.912987640 0.000825330 0.160875750 0.663041580 0.000551220 0.661011670 0.162764750 0.000911460 0.411121590 0.412836170 0.000692900 0.411068110 0.162787400 0.000838490 0.160957510 0.412870250 0.000507830 0.744425630 0.745776160 0.079741900 0.744675010 0.495461940 0.079739280 0.494393030 0.746128130 0.079636010 0.994502380 0.495742490 0.079411570 0.494548120 0.995751520 0.079961260 0.244649530 0.245858860 0.079702770 0.244556790 0.996184400 0.079659010 0.994993600 0.245507770 0.079906340 0.494493290 0.495818030 0.079599150 0.244357110 0.745802820 0.079688060 0.244488070 0.495689350 0.079398590 0.994652540 0.745568790 0.079774900 0.744932100 0.245338520 0.079909300 0.744474710 0.995688290 0.080077570 0.494570450 0.245655040 0.079856530 0.994978970 0.995025810 0.080380510 0.328383070 0.328247420 0.157261000 0.077883970 0.578293620 0.156785630 0.077796290 0.328257960 0.157335560 0.827894440 0.578054780 0.157183620 0.578131110 0.078745870 0.157811680 0.578014150 0.828621500 0.157605310 0.327852580 0.078843180 0.157639730 0.827731490 0.829110490 0.157533170 0.578405730 0.578323590 0.157221490 0.579015220 0.328215300 0.157332330 0.328073260 0.578519620 0.156982330 0.828424040 0.327842270 0.157639370 0.327562260 0.829612090 0.157157670 0.077942090 0.078441820 0.157800130 0.078530700 0.827654040 0.158146020 0.828361220 0.078279230 0.157975070 0.412859990 0.409804100 0.235571250 0.411757660 0.160807640 0.236858210 0.160762820 0.409635110 0.235258750 0.661725790 0.161182910 0.237080340 0.161556470 0.660477600 0.236113960 0.910909740 0.911629400 0.237177480 0.909306340 0.662089040 0.235450060 0.660983610 0.911825920 0.236939580 0.161281390 0.160708150 0.236856210 0.910679530 0.411214880 0.236616100 0.911238620 0.161294260 0.237111810 0.661861230 0.411202350 0.236908660 0.411355320 0.911636830 0.236706930 0.412101450 0.662608140 0.235321470 0.161723620 0.911604200 0.236893160 0.661270270 0.661567980 0.236631540 0.575105400 0.364959180 0.330174180 0.466486750 0.554658950 0.305458940 0.243981240 0.509228450 0.330984270 0.101585060 0.645230920 0.330294460 0.410741630 0.555095670 0.331477330 0.151260860 0.552536220 0.316827160 0.596023790 0.341944380 0.367312830 0.347335610 0.458675710 0.395283980 0.463603450 0.481483710 0.386631380 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550 length of vectors 11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66083007 0.66298029 0.00066917 0.41104357 0.91304456 0.00058014 0.41097528 0.66308081 0.00063839 0.16081153 0.91307228 0.00091177 0.91082247 0.41289253 0.00070827 0.91112848 0.16272345 0.00105693 0.66103748 0.41288543 0.00074609 0.16096328 0.16302464 0.00066607 0.91090278 0.91301097 0.00110717 0.91062901 0.66315427 0.00057729 0.66079498 0.91298764 0.00082533 0.16087575 0.66304158 0.00055122 0.66101167 0.16276475 0.00091146 0.41112159 0.41283617 0.00069290 0.41106811 0.16278740 0.00083849 0.16095751 0.41287025 0.00050783 0.74442563 0.74577616 0.07974190 0.74467501 0.49546194 0.07973928 0.49439303 0.74612813 0.07963601 0.99450238 0.49574249 0.07941157 0.49454812 0.99575152 0.07996126 0.24464953 0.24585886 0.07970277 0.24455679 0.99618440 0.07965901 0.99499360 0.24550777 0.07990634 0.49449329 0.49581803 0.07959915 0.24435711 0.74580282 0.07968806 0.24448807 0.49568935 0.07939859 0.99465254 0.74556879 0.07977490 0.74493210 0.24533852 0.07990930 0.74447471 0.99568829 0.08007757 0.49457045 0.24565504 0.07985653 0.99497897 0.99502581 0.08038051 0.32838307 0.32824742 0.15726100 0.07788397 0.57829362 0.15678563 0.07779629 0.32825796 0.15733556 0.82789444 0.57805478 0.15718362 0.57813111 0.07874587 0.15781168 0.57801415 0.82862150 0.15760531 0.32785258 0.07884318 0.15763973 0.82773149 0.82911049 0.15753317 0.57840573 0.57832359 0.15722149 0.57901522 0.32821530 0.15733233 0.32807326 0.57851962 0.15698233 0.82842404 0.32784227 0.15763937 0.32756226 0.82961209 0.15715767 0.07794209 0.07844182 0.15780013 0.07853070 0.82765404 0.15814602 0.82836122 0.07827923 0.15797507 0.41285999 0.40980410 0.23557125 0.41175766 0.16080764 0.23685821 0.16076282 0.40963511 0.23525875 0.66172579 0.16118291 0.23708034 0.16155647 0.66047760 0.23611396 0.91090974 0.91162940 0.23717748 0.90930634 0.66208904 0.23545006 0.66098361 0.91182592 0.23693958 0.16128139 0.16070815 0.23685621 0.91067953 0.41121488 0.23661610 0.91123862 0.16129426 0.23711181 0.66186123 0.41120235 0.23690866 0.41135532 0.91163683 0.23670693 0.41210145 0.66260814 0.23532147 0.16172362 0.91160420 0.23689316 0.66127027 0.66156798 0.23663154 0.57510540 0.36495918 0.33017418 0.46648675 0.55465895 0.30545894 0.24398124 0.50922845 0.33098427 0.10158506 0.64523092 0.33029446 0.41074163 0.55509567 0.33147733 0.15126086 0.55253622 0.31682716 0.59602379 0.34194438 0.36731283 0.34733561 0.45867571 0.39528398 0.46360345 0.48148371 0.38663138 position of ions in cartesian coordinates (Angst): 11.00175360 6.36562930 0.01944100 9.61861447 8.76663046 0.01685447 8.23219604 6.36659445 0.01854677 6.84447082 8.76689661 0.02648912 12.38704529 3.96440260 0.02057695 11.00363845 1.56239511 0.03070637 9.61766502 3.96433443 0.02167571 2.68830239 1.56528699 0.01935094 15.16031677 8.76630794 0.03216596 13.77221363 6.36729978 0.01677167 12.38726756 8.76608394 0.02397783 5.45915038 6.36621778 0.01601427 8.23084762 1.56279165 0.02648011 6.84659975 3.96386146 0.02013042 5.45987421 1.56300913 0.02436016 4.07324482 3.96418868 0.01475369 12.38754380 7.16059685 2.31669456 11.00270453 4.75719579 2.31661844 9.61740878 7.16397630 2.31361820 13.77407052 4.75988950 2.30709767 11.00290279 9.56074434 2.32306749 4.07531065 2.36062276 2.31555774 8.23367385 9.56490065 2.31428640 12.39235321 2.35725176 2.32147194 8.23093907 4.76061480 2.31254732 6.84348249 7.16085283 2.31513037 5.45844315 4.75937927 2.30672057 15.16063470 7.15860578 2.31765329 9.61900843 2.35562670 2.32155793 13.77346310 9.56013723 2.32644658 6.84502875 2.35866578 2.32002483 16.54710607 9.55377640 2.33524772 5.46037273 3.15167951 4.56881141 4.06923291 5.55250717 4.55500077 2.68220087 3.15178071 4.57097756 12.38319913 5.55021394 4.56656334 6.84620486 0.75608133 4.58480999 11.00180547 7.95603939 4.57881445 4.07193154 0.75701565 4.57981443 13.77310705 7.96073444 4.57671861 9.61863317 5.55279493 4.56766355 8.23892797 3.15137111 4.57088372 6.84430908 5.55467711 4.56071537 11.00203045 3.14778945 4.57980397 8.23056199 7.96555057 4.56580942 1.29897430 0.75316198 4.58447444 5.45871992 7.94675028 4.59452338 9.61789398 0.75160087 4.58955687 6.84906509 3.93474893 6.84391308 5.45654448 1.54400039 6.88130237 4.05315248 3.93312637 6.83483420 8.22999615 1.54760356 6.88775579 5.45248416 6.34159963 6.85968012 15.15273527 8.75304275 6.89057794 13.75164427 6.35707193 6.84039222 12.38291895 8.75492964 6.88366637 2.67898790 1.54304513 6.88124427 12.37616057 3.94829459 6.87426849 10.99693692 1.54867269 6.88867007 9.61746778 3.94817428 6.88276807 9.61426713 8.75311409 6.87690732 8.24206155 6.36205609 6.83665637 6.84644484 8.75280079 6.88231776 10.99880498 6.35206896 6.87471706 8.39926801 3.50416880 9.59235641 8.24661504 5.32557803 8.87431907 5.52787729 4.88937543 9.61589148 4.70306801 6.19520808 9.59585083 7.63099546 5.32977121 9.63021606 4.73997023 5.30519656 9.20459328 8.50360672 3.28319137 10.67132378 6.39352020 4.40399147 11.48395316 7.80900497 4.62298330 11.23257426 -------------------------------------------------------------------------------------------------------- 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 4616 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4224683E+04 (-0.2538748E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14354.907835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849882 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -404287.13761863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77781389 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00187021 eigenvalues EBANDS = 2474.04078782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.68322208 eV energy without entropy = 4224.68509228 energy(sigma->0) = 4224.68384548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4329061E+04 (-0.3928556E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14354.907835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849882 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -404287.13761863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77781389 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00326983 eigenvalues EBANDS = -1855.02525167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.37767738 eV energy without entropy = -104.38094721 energy(sigma->0) = -104.37876732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3218264E+03 (-0.3015313E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14354.907835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849882 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -404287.13761863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77781389 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00687577 eigenvalues EBANDS = -2176.85524689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.20406665 eV energy without entropy = -426.21094242 energy(sigma->0) = -426.20635857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.8512197E+01 (-0.8408481E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14354.907835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849882 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -404287.13761863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77781389 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00955761 eigenvalues EBANDS = -2185.37012579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.71626371 eV energy without entropy = -434.72582133 energy(sigma->0) = -434.71944959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2901443E+00 (-0.2893041E+00) number of electron 674.0000009 magnetization 69.7828080 augmentation part 188.6888212 magnetization 54.6512113 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14354.907835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99032E+01 rms(broyden)= 0.99028E+01 rms(prec ) = 0.99718E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849882 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -404287.13761863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77781389 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00972474 eigenvalues EBANDS = -2185.66043719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00640799 eV energy without entropy = -435.01613273 energy(sigma->0) = -435.00964957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9689 total energy-change (2. order) : 0.5731145E+02 (-0.1150183E+02) number of electron 674.0000010 magnetization 66.5613023 augmentation part 198.5389156 magnetization 47.9493230 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.151745 electrons x Angstroem Tr[quadrupol] -14345.580591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000674 eV added-field ion interaction 1.297619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67934E+01 rms(broyden)= 0.67932E+01 rms(prec ) = 0.70114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0516 1.0516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94926885 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403555.06758001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.15192575 PAW double counting = 52027.28858430 -50318.45627817 entropy T*S EENTRO = 0.00182149 eigenvalues EBANDS = -2780.05638196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.69495306 eV energy without entropy = -377.69677455 energy(sigma->0) = -377.69556022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10100 total energy-change (2. order) :-0.1500664E+03 (-0.1847025E+02) number of electron 674.0000009 magnetization 63.7535806 augmentation part 193.3762071 magnetization 52.2444319 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.359123 electrons x Angstroem Tr[quadrupol] -14366.271217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.162821 eV added-field ion interaction -41.289943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95575E+01 rms(broyden)= 0.95573E+01 rms(prec ) = 0.11139E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8513 1.3755 0.3270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.19955970 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -404332.82990665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.38316090 PAW double counting = 56991.60523020 -55327.56422491 entropy T*S EENTRO = -0.01567689 eigenvalues EBANDS = -2051.03315228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -527.76132326 eV energy without entropy = -527.74564637 energy(sigma->0) = -527.75609763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10147 total energy-change (2. order) : 0.7214804E+02 (-0.8475555E+01) number of electron 674.0000010 magnetization 62.3370529 augmentation part 199.3537746 magnetization 48.9532578 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.384618 electrons x Angstroem Tr[quadrupol] -14360.213391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.166359 eV added-field ion interaction 70.195510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69421E+01 rms(broyden)= 0.69415E+01 rms(prec ) = 0.87593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7868 1.6438 0.4796 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.68147491 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403823.28400030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.81247278 PAW double counting = 59992.10609623 -58361.61494376 entropy T*S EENTRO = -0.01083082 eigenvalues EBANDS = -2570.79724273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -455.61328700 eV energy without entropy = -455.60245618 energy(sigma->0) = -455.60967673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.1402225E+02 (-0.4258048E+01) number of electron 674.0000009 magnetization 60.2254203 augmentation part 200.4516640 magnetization 49.2601589 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.033666 electrons x Angstroem Tr[quadrupol] -14348.691595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.120995 eV added-field ion interaction -53.796888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65040E+01 rms(broyden)= 0.65035E+01 rms(prec ) = 0.90769E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7901 2.0159 0.7145 0.3017 0.1284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.73444017 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403624.41500350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.26673547 PAW double counting = 60911.87499856 -59290.95320131 entropy T*S EENTRO = -0.00305723 eigenvalues EBANDS = -2622.58963171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.59103288 eV energy without entropy = -441.58797565 energy(sigma->0) = -441.59001380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) : 0.4447009E+02 (-0.4402520E+01) number of electron 674.0000010 magnetization 58.0348439 augmentation part 201.1627609 magnetization 40.2279252 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.099208 electrons x Angstroem Tr[quadrupol] -14361.933593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035348 eV added-field ion interaction 35.636799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44466E+01 rms(broyden)= 0.44463E+01 rms(prec ) = 0.53320E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7494 2.2362 0.7824 0.3584 0.2624 0.1074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.25377424 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403858.36476849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.56523595 PAW double counting = 61778.37531251 -60164.58622523 entropy T*S EENTRO = 0.00750725 eigenvalues EBANDS = -2426.86546802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.12094511 eV energy without entropy = -397.12845236 energy(sigma->0) = -397.12344753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9620 total energy-change (2. order) : 0.1965948E+02 (-0.7886463E+00) number of electron 674.0000010 magnetization 57.0182324 augmentation part 200.9338939 magnetization 41.7541490 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.162072 electrons x Angstroem Tr[quadrupol] -14361.568610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000768 eV added-field ion interaction 4.287325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27716E+01 rms(broyden)= 0.27716E+01 rms(prec ) = 0.31452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 1.9500 0.8151 0.8151 0.2848 0.2848 0.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.93888037 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403923.18400417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.24650410 PAW double counting = 62364.41421982 -60754.02615144 entropy T*S EENTRO = 0.01277509 eigenvalues EBANDS = -2308.35737107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.46146061 eV energy without entropy = -377.47423570 energy(sigma->0) = -377.46571898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.2680271E+01 (-0.5270858E+00) number of electron 674.0000010 magnetization 56.0051990 augmentation part 201.0272810 magnetization 40.6564302 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.125082 electrons x Angstroem Tr[quadrupol] -14358.979826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction 1.069616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21586E+01 rms(broyden)= 0.21585E+01 rms(prec ) = 0.25291E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 1.8734 0.8869 0.8869 0.3936 0.2660 0.2660 0.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72148178 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403878.79750039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.65918544 PAW double counting = 61745.15214138 -60126.17315528 entropy T*S EENTRO = -0.00873778 eigenvalues EBANDS = -2356.82829187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.78119006 eV energy without entropy = -374.77245228 energy(sigma->0) = -374.77827747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) : 0.6110958E-01 (-0.2373189E+00) number of electron 674.0000010 magnetization 54.7113559 augmentation part 200.8496091 magnetization 38.6592565 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.032657 electrons x Angstroem Tr[quadrupol] -14358.425862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -0.376698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13832E+01 rms(broyden)= 0.13832E+01 rms(prec ) = 0.14642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6598 1.9564 0.9168 0.9168 0.6258 0.2764 0.2764 0.1101 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27559384 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403869.60845444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.56110055 PAW double counting = 61680.48393459 -60059.83120087 entropy T*S EENTRO = -0.00083436 eigenvalues EBANDS = -2364.09390647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.72008048 eV energy without entropy = -374.71924612 energy(sigma->0) = -374.71980236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.2380438E+01 (-0.1087470E+00) number of electron 674.0000010 magnetization 53.1905050 augmentation part 200.8375702 magnetization 36.9939576 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.236295 electrons x Angstroem Tr[quadrupol] -14358.323272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001633 eV added-field ion interaction -3.430674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11709E+01 rms(broyden)= 0.11709E+01 rms(prec ) = 0.12773E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 1.9958 0.9626 0.9626 0.6102 0.1101 0.3078 0.3078 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22001635 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403876.34043339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.27221591 PAW double counting = 61826.80019475 -60207.17236717 entropy T*S EENTRO = -0.01527803 eigenvalues EBANDS = -2353.35855322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.10051810 eV energy without entropy = -377.08524008 energy(sigma->0) = -377.09542543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.4616608E+01 (-0.1071755E+00) number of electron 674.0000010 magnetization 50.6646442 augmentation part 200.7593200 magnetization 34.3548845 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.259198 electrons x Angstroem Tr[quadrupol] -14358.595967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001965 eV added-field ion interaction -3.763196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11337E+01 rms(broyden)= 0.11336E+01 rms(prec ) = 0.12870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6756 2.0183 1.0980 1.0980 0.6272 0.6272 0.4262 0.2746 0.2746 0.1101 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88716240 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403892.21270814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.40742652 PAW double counting = 61880.99358487 -60261.29164217 entropy T*S EENTRO = 0.00160935 eigenvalues EBANDS = -2338.99624588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.71712636 eV energy without entropy = -381.71873571 energy(sigma->0) = -381.71766281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11582 total energy-change (2. order) :-0.6055647E+01 (-0.2571193E+00) number of electron 674.0000010 magnetization 47.6899454 augmentation part 200.4479034 magnetization 32.1822087 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.073661 electrons x Angstroem Tr[quadrupol] -14359.383357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -1.069454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10063E+01 rms(broyden)= 0.10062E+01 rms(prec ) = 0.10577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7308 2.0663 1.3885 1.3885 0.9515 0.5701 0.5701 0.2791 0.2791 0.1101 0.2338 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58271104 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403925.17429863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.84420986 PAW double counting = 61842.04139824 -60220.92807722 entropy T*S EENTRO = 0.00222882 eigenvalues EBANDS = -2312.63463187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.77277307 eV energy without entropy = -387.77500190 energy(sigma->0) = -387.77351602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11215 total energy-change (2. order) :-0.5194708E+01 (-0.1528270E+00) number of electron 674.0000010 magnetization 46.0898269 augmentation part 200.2415484 magnetization 31.2656942 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.056295 electrons x Angstroem Tr[quadrupol] -14359.875208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction 0.817332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87011E+00 rms(broyden)= 0.87009E+00 rms(prec ) = 0.93273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7158 2.0831 1.4309 1.4309 1.0098 0.5247 0.5247 0.4834 0.1101 0.2768 0.2768 0.2370 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46956285 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403949.06207293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.64853263 PAW double counting = 61790.81219237 -60168.47079280 entropy T*S EENTRO = -0.00320866 eigenvalues EBANDS = -2293.85538162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.96748147 eV energy without entropy = -392.96427281 energy(sigma->0) = -392.96641192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10244 total energy-change (2. order) :-0.1137323E+01 (-0.3721787E-01) number of electron 674.0000010 magnetization 43.4316580 augmentation part 200.1951516 magnetization 28.9083063 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.021670 electrons x Angstroem Tr[quadrupol] -14359.822634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.314621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74454E+00 rms(broyden)= 0.74453E+00 rms(prec ) = 0.77745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 1.9913 1.9913 1.0533 1.0533 0.7274 0.7274 0.5816 0.1101 0.2771 0.2771 0.2877 0.2278 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96693052 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403951.08491758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.14949681 PAW double counting = 61751.54662515 -60128.62877688 entropy T*S EENTRO = -0.00324610 eigenvalues EBANDS = -2292.54460270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.10480410 eV energy without entropy = -394.10155799 energy(sigma->0) = -394.10372206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.2892552E+01 (-0.7412495E-01) number of electron 674.0000010 magnetization 41.5541510 augmentation part 200.1698916 magnetization 27.8472025 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.023824 electrons x Angstroem Tr[quadrupol] -14359.688936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.132643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66684E+00 rms(broyden)= 0.66683E+00 rms(prec ) = 0.70468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7297 2.1785 2.1785 0.9611 0.9611 0.8296 0.8296 0.5423 0.3923 0.1101 0.2790 0.2790 0.2526 0.2012 0.2207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51966419 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403949.36817041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.39866983 PAW double counting = 61653.34488668 -60029.18246124 entropy T*S EENTRO = -0.00464002 eigenvalues EBANDS = -2296.19899218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.99735647 eV energy without entropy = -396.99271645 energy(sigma->0) = -396.99580980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.2047260E+01 (-0.3983538E-01) number of electron 674.0000010 magnetization 40.8892926 augmentation part 200.1504705 magnetization 27.8881353 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.053807 electrons x Angstroem Tr[quadrupol] -14359.727967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -1.904970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60036E+00 rms(broyden)= 0.60035E+00 rms(prec ) = 0.62928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 2.1784 2.1784 0.9761 0.9761 0.8604 0.8604 0.4572 0.4572 0.1101 0.2822 0.2822 0.2469 0.2469 0.2157 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74726846 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403950.13345218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.94240157 PAW double counting = 61602.72929741 -59977.93700124 entropy T*S EENTRO = -0.01474251 eigenvalues EBANDS = -2294.87207480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.04461660 eV energy without entropy = -399.02987409 energy(sigma->0) = -399.03970243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10441 total energy-change (2. order) :-0.6254179E+00 (-0.6770511E-02) number of electron 674.0000010 magnetization 38.3979001 augmentation part 200.1454553 magnetization 25.6976467 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.059629 electrons x Angstroem Tr[quadrupol] -14359.823766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -2.822751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57768E+00 rms(broyden)= 0.57768E+00 rms(prec ) = 0.59904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7561 2.2559 2.2559 1.1455 1.1455 0.9982 0.9982 0.5453 0.5453 0.5660 0.1101 0.2778 0.2778 0.3157 0.2453 0.2006 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82946824 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403950.88290734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.42187654 PAW double counting = 61601.59400392 -59976.81573348 entropy T*S EENTRO = -0.01874605 eigenvalues EBANDS = -2293.29168304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.67003452 eV energy without entropy = -399.65128847 energy(sigma->0) = -399.66378583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12124 total energy-change (2. order) :-0.2052655E+01 (-0.4549212E-01) number of electron 674.0000010 magnetization 33.5175589 augmentation part 200.1276050 magnetization 21.9150124 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.058004 electrons x Angstroem Tr[quadrupol] -14360.162695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -3.091942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55584E+00 rms(broyden)= 0.55583E+00 rms(prec ) = 0.57171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8162 3.3400 1.9978 1.4090 1.4090 0.9593 0.9593 0.6632 0.6042 0.6042 0.1101 0.3510 0.2784 0.2784 0.2634 0.2366 0.1999 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56028321 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403954.97771145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.77892402 PAW double counting = 61612.13317590 -59987.66560565 entropy T*S EENTRO = -0.02106661 eigenvalues EBANDS = -2289.02437524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72268913 eV energy without entropy = -401.70162252 energy(sigma->0) = -401.71566693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13869 total energy-change (2. order) :-0.3584719E+01 (-0.1377828E+00) number of electron 674.0000010 magnetization 28.2619013 augmentation part 200.0797918 magnetization 18.4989106 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.063233 electrons x Angstroem Tr[quadrupol] -14360.557101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -3.182037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52732E+00 rms(broyden)= 0.52730E+00 rms(prec ) = 0.55544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8946 4.8050 2.0786 1.5004 1.5004 0.9113 0.9113 0.7355 0.6524 0.6524 0.4758 0.1101 0.2777 0.2777 0.3200 0.2543 0.2306 0.2008 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47016996 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403955.95441628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.93858544 PAW double counting = 61587.82923362 -59963.61322553 entropy T*S EENTRO = -0.01313099 eigenvalues EBANDS = -2288.45831086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.30740794 eV energy without entropy = -405.29427695 energy(sigma->0) = -405.30303094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14171 total energy-change (2. order) :-0.3685074E+01 (-0.1356418E+00) number of electron 674.0000010 magnetization 23.2923986 augmentation part 199.9961569 magnetization 15.6321451 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.085919 electrons x Angstroem Tr[quadrupol] -14360.668835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction -4.067308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61197E+00 rms(broyden)= 0.61195E+00 rms(prec ) = 0.66486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 6.6222 2.0888 1.5699 1.5699 0.9451 0.9451 0.6723 0.6723 0.6924 0.5017 0.1101 0.3654 0.2782 0.2782 0.2824 0.2478 0.2154 0.2008 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58479948 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403946.12369507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91910684 PAW double counting = 61511.38490430 -59887.04929206 entropy T*S EENTRO = -0.02363838 eigenvalues EBANDS = -2298.17835414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.99248235 eV energy without entropy = -408.96884397 energy(sigma->0) = -408.98460289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13561 total energy-change (2. order) :-0.2119067E+01 (-0.8882389E-01) number of electron 674.0000010 magnetization 21.5398549 augmentation part 199.9886712 magnetization 16.0508739 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.104564 electrons x Angstroem Tr[quadrupol] -14360.686860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction -4.325955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58718E+00 rms(broyden)= 0.58717E+00 rms(prec ) = 0.62852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9531 7.0158 2.0746 1.5938 1.5938 0.9771 0.9771 0.6850 0.6850 0.6420 0.4128 0.4128 0.1101 0.2793 0.2793 0.3002 0.2543 0.2205 0.2033 0.1987 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.32604883 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403931.11619883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.99526611 PAW double counting = 61448.55126819 -59824.39365114 entropy T*S EENTRO = -0.02945487 eigenvalues EBANDS = -2312.93851397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11154902 eV energy without entropy = -411.08209415 energy(sigma->0) = -411.10173073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10932 total energy-change (2. order) :-0.8638526E+00 (-0.9599188E-02) number of electron 674.0000010 magnetization 22.6012656 augmentation part 199.9815079 magnetization 18.0563297 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.108929 electrons x Angstroem Tr[quadrupol] -14360.689701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction -4.181552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59136E+00 rms(broyden)= 0.59135E+00 rms(prec ) = 0.62663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9319 6.9075 2.0868 1.5480 1.5480 0.9346 0.9346 0.5237 0.6598 0.6598 0.6770 0.5143 0.5143 0.1101 0.2783 0.2783 0.3143 0.2577 0.2346 0.2004 0.2100 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47042440 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403924.68455146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10413377 PAW double counting = 61438.24972536 -59814.33646106 entropy T*S EENTRO = -0.02500476 eigenvalues EBANDS = -2319.24735457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.97540163 eV energy without entropy = -411.95039687 energy(sigma->0) = -411.96706671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10250 total energy-change (2. order) : 0.1115605E+00 (-0.2749241E-02) number of electron 674.0000010 magnetization 25.3460487 augmentation part 199.9897884 magnetization 20.1238382 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.102756 electrons x Angstroem Tr[quadrupol] -14360.758624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000309 eV added-field ion interaction -3.637982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55526E+00 rms(broyden)= 0.55526E+00 rms(prec ) = 0.58570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 6.6998 1.8278 2.0648 1.5074 1.5074 0.9123 0.9123 0.6643 0.6766 0.6766 0.6205 0.6205 0.1101 0.3574 0.2779 0.2779 0.3113 0.2547 0.2382 0.2006 0.2101 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01403301 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403929.46117573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23430004 PAW double counting = 61443.71979659 -59819.64588334 entropy T*S EENTRO = -0.02997192 eigenvalues EBANDS = -2315.18862643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86384111 eV energy without entropy = -411.83386919 energy(sigma->0) = -411.85385047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11376 total energy-change (2. order) : 0.3882610E+00 (-0.8222639E-02) number of electron 674.0000010 magnetization 27.7732284 augmentation part 199.9880129 magnetization 20.9056758 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.096273 electrons x Angstroem Tr[quadrupol] -14360.889736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction -3.121215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50686E+00 rms(broyden)= 0.50685E+00 rms(prec ) = 0.53394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9895 6.5972 3.0984 2.0368 1.4941 1.4941 0.9441 0.9441 0.6735 0.6735 0.6988 0.6988 0.6392 0.4157 0.1101 0.2780 0.2780 0.3237 0.2755 0.2575 0.2362 0.2006 0.2099 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.53083743 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403938.33653544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.74393247 PAW double counting = 61475.01391810 -59850.99520595 entropy T*S EENTRO = -0.02580458 eigenvalues EBANDS = -2306.90040878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47558009 eV energy without entropy = -411.44977550 energy(sigma->0) = -411.46697856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) : 0.2694576E-01 (-0.5144359E-02) number of electron 674.0000010 magnetization 33.0912035 augmentation part 199.9994556 magnetization 24.9630855 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.100084 electrons x Angstroem Tr[quadrupol] -14360.912556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction -3.543367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49458E+00 rms(broyden)= 0.49457E+00 rms(prec ) = 0.52069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0784 6.4491 5.6861 1.9771 1.4905 1.4905 1.0924 1.0924 0.7758 0.7758 0.6580 0.6580 0.5669 0.5669 0.1101 0.3582 0.2781 0.2781 0.3071 0.2562 0.2375 0.2102 0.2005 0.1796 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10866332 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403941.30753918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.91686693 PAW double counting = 61507.01404336 -59883.33842504 entropy T*S EENTRO = -0.01613014 eigenvalues EBANDS = -2303.31980026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44863433 eV energy without entropy = -411.43250419 energy(sigma->0) = -411.44325762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13126 total energy-change (2. order) : 0.3009396E+00 (-0.1792773E-01) number of electron 674.0000010 magnetization 32.4896175 augmentation part 200.0264343 magnetization 22.6100101 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.108760 electrons x Angstroem Tr[quadrupol] -14360.919989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction -4.175058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62424E+00 rms(broyden)= 0.62423E+00 rms(prec ) = 0.64008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 6.5984 4.9613 1.9852 1.4779 1.4779 1.0914 1.0914 0.7810 0.7810 0.6600 0.6600 0.5726 0.5726 0.1559 0.1101 0.3562 0.2781 0.2781 0.3066 0.2560 0.2376 0.2102 0.2005 0.1796 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47691900 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403940.29859322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60825394 PAW double counting = 61571.69903097 -59949.04414452 entropy T*S EENTRO = -0.00718767 eigenvalues EBANDS = -2303.07565989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.14769471 eV energy without entropy = -411.14050704 energy(sigma->0) = -411.14529882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) :-0.2180172E+00 (-0.5589037E-03) number of electron 674.0000010 magnetization 20.6511544 augmentation part 200.0243852 magnetization 10.9106163 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.106917 electrons x Angstroem Tr[quadrupol] -14360.905960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction -4.104296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60389E+00 rms(broyden)= 0.60389E+00 rms(prec ) = 0.61999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0424 8.6192 2.0312 2.0312 2.0178 1.5255 1.5255 1.1629 1.1629 0.8041 0.8041 0.6634 0.6634 0.5832 0.5832 0.1101 0.3759 0.2781 0.2781 0.3200 0.2967 0.2547 0.2376 0.2101 0.2006 0.1798 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.54769256 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403939.31779218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35365223 PAW double counting = 61564.74742510 -59942.01766314 entropy T*S EENTRO = -0.00802924 eigenvalues EBANDS = -2304.16468388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.36571187 eV energy without entropy = -411.35768263 energy(sigma->0) = -411.36303546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16389 total energy-change (2. order) :-0.1209583E+01 (-0.7323011E-01) number of electron 674.0000010 magnetization 11.5880773 augmentation part 200.0606182 magnetization 6.4313468 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.074799 electrons x Angstroem Tr[quadrupol] -14360.148816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction -2.871369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51861E+00 rms(broyden)= 0.51858E+00 rms(prec ) = 0.52524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 13.5477 2.2814 2.2814 2.0633 1.5419 1.5419 1.2733 1.2733 0.7700 0.7700 0.6699 0.6699 0.6237 0.6237 0.5103 0.1101 0.3545 0.2780 0.2780 0.3101 0.2728 0.2569 0.2373 0.2101 0.2006 0.1796 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78079044 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403893.48651095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56993366 PAW double counting = 61428.05411803 -59805.14823519 entropy T*S EENTRO = -0.03186288 eigenvalues EBANDS = -2350.80721451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57529472 eV energy without entropy = -412.54343184 energy(sigma->0) = -412.56467376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15902 total energy-change (2. order) : 0.1918967E-01 (-0.3314052E-01) number of electron 674.0000010 magnetization 5.3405635 augmentation part 200.0821619 magnetization 3.7112907 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.037075 electrons x Angstroem Tr[quadrupol] -14359.377407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -0.870131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48826E+00 rms(broyden)= 0.48823E+00 rms(prec ) = 0.49420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 16.3287 2.2746 2.2746 2.0948 1.5821 1.5821 1.2461 1.2461 0.7491 0.7491 0.6901 0.6901 0.6127 0.6127 0.5182 0.1101 0.2781 0.2781 0.3541 0.3294 0.2951 0.2628 0.2398 0.2398 0.2101 0.2006 0.1797 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78215265 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403854.60208100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31493970 PAW double counting = 61350.43984356 -59727.71183524 entropy T*S EENTRO = 0.00909617 eigenvalues EBANDS = -2391.28190755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.55610505 eV energy without entropy = -412.56520122 energy(sigma->0) = -412.55913711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14496 total energy-change (2. order) :-0.8792669E+00 (-0.1302689E-01) number of electron 674.0000010 magnetization 5.3862070 augmentation part 200.1054412 magnetization 4.5401585 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.018979 electrons x Angstroem Tr[quadrupol] -14358.883315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.445423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28599E+00 rms(broyden)= 0.28598E+00 rms(prec ) = 0.29298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 16.2761 2.2799 2.2799 2.0925 1.5807 1.5807 1.2450 1.2450 0.7466 0.7466 0.6893 0.6893 0.6086 0.6086 0.5171 0.1101 0.3519 0.2781 0.2781 0.3239 0.2899 0.2623 0.2330 0.2330 0.2102 0.2006 0.1798 0.1832 0.0776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20688973 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403832.35479844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33517598 PAW double counting = 61310.39663585 -59687.63106908 entropy T*S EENTRO = 0.00835147 eigenvalues EBANDS = -2413.89024409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.43537191 eV energy without entropy = -413.44372338 energy(sigma->0) = -413.43815573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10403 total energy-change (2. order) :-0.2427599E+00 (-0.2230236E-03) number of electron 674.0000010 magnetization 5.9255023 augmentation part 200.1043894 magnetization 5.0926120 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.018875 electrons x Angstroem Tr[quadrupol] -14358.856972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.442989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27339E+00 rms(broyden)= 0.27339E+00 rms(prec ) = 0.28005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 16.9790 2.4287 2.4287 1.9437 1.6573 1.6573 1.2438 1.2438 0.8370 0.8370 0.7059 0.7059 0.6453 0.6453 0.6641 0.6641 0.5155 0.1101 0.3597 0.2781 0.2781 0.3125 0.2945 0.2571 0.2493 0.2377 0.2101 0.2006 0.1796 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20932442 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403831.40243653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08791135 PAW double counting = 61316.59628317 -59693.86061783 entropy T*S EENTRO = 0.00796279 eigenvalues EBANDS = -2414.81024588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67813184 eV energy without entropy = -413.68609464 energy(sigma->0) = -413.68078611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12990 total energy-change (2. order) :-0.5257995E+00 (-0.1973610E-02) number of electron 674.0000010 magnetization 4.2695112 augmentation part 200.1250599 magnetization 3.4295578 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.005480 electrons x Angstroem Tr[quadrupol] -14358.575580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.128609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25319E+00 rms(broyden)= 0.25319E+00 rms(prec ) = 0.26326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 19.0771 2.3537 2.3537 1.9042 1.9042 1.6845 1.2677 1.2677 1.0075 1.0075 0.7055 0.7055 0.6579 0.6579 0.6387 0.6387 0.5150 0.1101 0.3697 0.2781 0.2781 0.3398 0.3060 0.2614 0.2515 0.2379 0.2006 0.2101 0.2273 0.1796 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52371364 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403819.95022207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43965692 PAW double counting = 61371.97406783 -59749.81994360 entropy T*S EENTRO = 0.00931741 eigenvalues EBANDS = -2425.87420819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.20393139 eV energy without entropy = -414.21324879 energy(sigma->0) = -414.20703719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14198 total energy-change (2. order) :-0.4906366E+00 (-0.3330115E-02) number of electron 674.0000010 magnetization 2.1751731 augmentation part 200.1677380 magnetization 1.6586820 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.020164 electrons x Angstroem Tr[quadrupol] -14358.010262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.352915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16997E+00 rms(broyden)= 0.16996E+00 rms(prec ) = 0.17940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 21.0596 2.1256 2.1256 2.1640 2.1640 1.5473 1.3951 1.3951 1.0288 1.0288 0.7284 0.7284 0.6464 0.6464 0.6406 0.6406 0.5789 0.4889 0.1101 0.3581 0.2781 0.2781 0.3097 0.2844 0.2526 0.2526 0.2374 0.2101 0.2006 0.1796 0.1832 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00522623 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403797.31362060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74545714 PAW double counting = 61413.60461031 -59792.10962812 entropy T*S EENTRO = 0.00305960 eigenvalues EBANDS = -2448.12335922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69456798 eV energy without entropy = -414.69762758 energy(sigma->0) = -414.69558785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13719 total energy-change (2. order) :-0.4654785E+00 (-0.2684157E-02) number of electron 674.0000010 magnetization 0.9642523 augmentation part 200.1957091 magnetization 0.8615746 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.034040 electrons x Angstroem Tr[quadrupol] -14357.472812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 0.291087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10626E+00 rms(broyden)= 0.10626E+00 rms(prec ) = 0.11223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 21.7821 2.2593 2.2593 2.0516 2.0516 1.5980 1.4413 1.4413 1.0744 1.0744 0.7945 0.7945 0.6589 0.6589 0.7007 0.6296 0.6296 0.4613 0.1101 0.2780 0.2780 0.3598 0.3446 0.3113 0.2825 0.2564 0.2379 0.2476 0.2101 0.2006 0.1796 0.1841 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94337662 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403777.36968574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15150614 PAW double counting = 61422.40834598 -59801.17418051 entropy T*S EENTRO = -0.00132037 eigenvalues EBANDS = -2467.61177530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16004651 eV energy without entropy = -415.15872614 energy(sigma->0) = -415.15960639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12895 total energy-change (2. order) :-0.5259205E+00 (-0.2111326E-02) number of electron 674.0000010 magnetization 1.1703451 augmentation part 200.2027306 magnetization 1.2941520 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.072637 electrons x Angstroem Tr[quadrupol] -14356.995564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction 3.005083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82288E-01 rms(broyden)= 0.82285E-01 rms(prec ) = 0.88975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 21.7604 2.3980 2.3980 2.0491 2.0491 1.4843 1.4843 1.5102 1.1472 1.1472 0.8503 0.8503 0.7498 0.6822 0.6822 0.6260 0.6260 0.5520 0.5520 0.1101 0.2781 0.2781 0.3630 0.3433 0.3068 0.2782 0.2548 0.2377 0.2460 0.2101 0.2006 0.1796 0.1841 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.65725238 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403759.07399379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57777975 PAW double counting = 61419.82889103 -59798.53139966 entropy T*S EENTRO = -0.00092759 eigenvalues EBANDS = -2488.63725575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68596696 eV energy without entropy = -415.68503937 energy(sigma->0) = -415.68565777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12755 total energy-change (2. order) :-0.3450982E+00 (-0.2340160E-02) number of electron 674.0000010 magnetization 1.2555487 augmentation part 200.2011281 magnetization 1.3175037 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.090854 electrons x Angstroem Tr[quadrupol] -14356.562287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 5.114127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75249E-01 rms(broyden)= 0.75247E-01 rms(prec ) = 0.83538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 22.0417 2.5758 2.5758 2.0355 2.0355 1.5307 1.5307 1.4014 1.4014 0.9375 0.9375 0.8191 0.8191 0.7373 0.7373 0.6500 0.6500 0.5907 0.5116 0.1101 0.3968 0.3743 0.2781 0.2781 0.3144 0.3022 0.2775 0.2551 0.2378 0.2453 0.2101 0.2006 0.1796 0.1841 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76620893 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403743.98616291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21373417 PAW double counting = 61430.02098306 -59808.67572859 entropy T*S EENTRO = -0.00152246 eigenvalues EBANDS = -2505.86226403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03106514 eV energy without entropy = -416.02954268 energy(sigma->0) = -416.03055766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12822 total energy-change (2. order) : 0.9538094E-01 (-0.2450123E-02) number of electron 674.0000010 magnetization 1.0175139 augmentation part 200.2039018 magnetization 1.0323714 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.096519 electrons x Angstroem Tr[quadrupol] -14355.915693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction 5.433025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76078E-01 rms(broyden)= 0.76077E-01 rms(prec ) = 0.78708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 22.4486 2.0335 2.0335 2.2706 2.2706 1.9539 1.9539 1.3489 1.3489 0.9847 0.9847 0.8988 0.7628 0.7628 0.6514 0.6514 0.7064 0.5695 0.5695 0.5073 0.1101 0.3738 0.2781 0.2781 0.3402 0.3070 0.2862 0.2723 0.2548 0.2378 0.2444 0.2101 0.2006 0.1841 0.1796 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.08507615 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403724.95965115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26798449 PAW double counting = 61440.54856332 -59819.18234831 entropy T*S EENTRO = -0.00187436 eigenvalues EBANDS = -2525.18712101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93568420 eV energy without entropy = -415.93380984 energy(sigma->0) = -415.93505942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.7619268E-01 (-0.4562897E-03) number of electron 674.0000010 magnetization 0.7549557 augmentation part 200.2032296 magnetization 0.7852186 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.097316 electrons x Angstroem Tr[quadrupol] -14355.677160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction 5.477857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64574E-01 rms(broyden)= 0.64574E-01 rms(prec ) = 0.67628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 22.7066 2.6083 2.4136 2.4136 2.0432 2.0432 1.4769 1.3636 1.3636 1.0286 1.0286 0.9110 0.7976 0.7976 0.6615 0.6615 0.6755 0.6045 0.6045 0.5045 0.4260 0.1101 0.3582 0.2781 0.2781 0.3281 0.3063 0.2792 0.2006 0.2101 0.2549 0.2376 0.2446 0.2420 0.1796 0.1841 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.12990314 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403717.58753871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18719372 PAW double counting = 61430.52946322 -59809.03924800 entropy T*S EENTRO = -0.00150244 eigenvalues EBANDS = -2532.72383450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01187689 eV energy without entropy = -416.01037444 energy(sigma->0) = -416.01137607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.1242333E+00 (-0.4765377E-03) number of electron 674.0000010 magnetization 0.5010050 augmentation part 200.2013691 magnetization 0.5480912 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.094661 electrons x Angstroem Tr[quadrupol] -14355.439301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction 5.328411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61339E-01 rms(broyden)= 0.61339E-01 rms(prec ) = 0.66258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 22.9180 2.9740 2.5308 2.5308 2.0636 2.0636 1.4081 1.4081 1.4096 1.0973 1.0973 0.8286 0.8286 0.8428 0.6815 0.6815 0.6358 0.6358 0.5920 0.5920 0.5013 0.1101 0.3659 0.2780 0.2780 0.3420 0.3078 0.2852 0.2679 0.2548 0.2377 0.2452 0.2101 0.2006 0.1796 0.1684 0.1842 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.98047195 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403710.52398895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06773410 PAW double counting = 61418.81809001 -59797.17359086 entropy T*S EENTRO = -0.00097150 eigenvalues EBANDS = -2539.79754167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13611024 eV energy without entropy = -416.13513874 energy(sigma->0) = -416.13578640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11918 total energy-change (2. order) :-0.1075220E+00 (-0.7142350E-03) number of electron 674.0000010 magnetization 0.3709271 augmentation part 200.1988825 magnetization 0.4304078 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.088336 electrons x Angstroem Tr[quadrupol] -14355.102325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction 4.972383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52176E-01 rms(broyden)= 0.52175E-01 rms(prec ) = 0.56162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 23.0197 3.8850 2.3465 2.3465 2.0725 2.0725 1.4433 1.4433 1.5513 1.1913 1.1913 0.8508 0.8508 0.7187 0.7187 0.7674 0.6599 0.6599 0.6180 0.6180 0.4996 0.1101 0.3970 0.3589 0.2781 0.2781 0.3291 0.3053 0.2794 0.2556 0.2556 0.2377 0.2459 0.2101 0.2006 0.1841 0.1796 0.1682 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.62447775 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403700.90231070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95852606 PAW double counting = 61411.25185801 -59789.46751239 entropy T*S EENTRO = -0.00040641 eigenvalues EBANDS = -2549.20195118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24363219 eV energy without entropy = -416.24322578 energy(sigma->0) = -416.24349672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12372 total energy-change (2. order) :-0.8066017E-01 (-0.9798312E-03) number of electron 674.0000010 magnetization 0.3120234 augmentation part 200.1983561 magnetization 0.3576957 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.073750 electrons x Angstroem Tr[quadrupol] -14354.622905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction 3.711289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39519E-01 rms(broyden)= 0.39518E-01 rms(prec ) = 0.44779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 23.0977 5.4786 2.2846 2.2846 2.0530 2.0530 2.0023 1.3757 1.3757 1.2050 1.2050 0.9697 0.9697 0.7874 0.7874 0.7379 0.6753 0.6753 0.6271 0.6271 0.5418 0.4969 0.1101 0.3603 0.3603 0.2781 0.2781 0.3097 0.3035 0.2793 0.2006 0.2101 0.2552 0.2377 0.2491 0.2452 0.1841 0.1796 0.1684 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.36345310 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403687.68301282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85443674 PAW double counting = 61415.34320553 -59793.51038905 entropy T*S EENTRO = -0.00054608 eigenvalues EBANDS = -2561.18512646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32429236 eV energy without entropy = -416.32374628 energy(sigma->0) = -416.32411034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12053 total energy-change (2. order) :-0.1091617E+00 (-0.6751220E-03) number of electron 674.0000010 magnetization 0.2093543 augmentation part 200.1977749 magnetization 0.2204675 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.061936 electrons x Angstroem Tr[quadrupol] -14354.300340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 2.931943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29955E-01 rms(broyden)= 0.29954E-01 rms(prec ) = 0.34012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 23.2210 6.7530 2.4428 2.4428 2.0476 2.0476 2.1099 1.3749 1.3749 1.1636 1.1636 1.0238 1.0238 0.8014 0.8014 0.6787 0.6787 0.7041 0.6257 0.6257 0.5253 0.5253 0.1101 0.3845 0.3845 0.3493 0.2781 0.2781 0.3095 0.3048 0.2774 0.2006 0.2101 0.2547 0.2378 0.2487 0.2446 0.1841 0.1796 0.1684 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.58415388 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403678.42973008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72033304 PAW double counting = 61418.10653433 -59796.26382482 entropy T*S EENTRO = -0.00052701 eigenvalues EBANDS = -2569.64408006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43345403 eV energy without entropy = -416.43292702 energy(sigma->0) = -416.43327836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11150 total energy-change (2. order) :-0.8014134E-01 (-0.2300526E-03) number of electron 674.0000010 magnetization 0.0800033 augmentation part 200.1987812 magnetization 0.0866734 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.053717 electrons x Angstroem Tr[quadrupol] -14354.157817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 2.382604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20474E-01 rms(broyden)= 0.20474E-01 rms(prec ) = 0.22886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 23.2878 7.9562 2.5524 2.5524 2.0473 2.0473 2.0484 1.3874 1.3874 1.2978 1.2978 1.0410 1.0410 0.8108 0.8108 0.7047 0.7047 0.6731 0.6731 0.6658 0.6391 0.6391 0.4864 0.1101 0.3890 0.3591 0.2781 0.2781 0.3280 0.3050 0.2931 0.2749 0.2006 0.2101 0.2550 0.2378 0.2475 0.2443 0.1841 0.1796 0.1684 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03484274 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403674.43020594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62158978 PAW double counting = 61420.85173585 -59799.04617852 entropy T*S EENTRO = -0.00080008 eigenvalues EBANDS = -2573.03826587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51359537 eV energy without entropy = -416.51279529 energy(sigma->0) = -416.51332867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.7144989E-01 (-0.9904093E-04) number of electron 674.0000010 magnetization -0.0423321 augmentation part 200.1997992 magnetization -0.0238028 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.042833 electrons x Angstroem Tr[quadrupol] -14354.114300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 1.772054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19062E-01 rms(broyden)= 0.19062E-01 rms(prec ) = 0.24093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4844 23.3463 9.1538 2.6369 2.6369 2.0484 2.0484 1.8364 1.8364 1.3950 1.3950 1.2402 1.0688 1.0688 0.8089 0.8089 0.7689 0.7689 0.6830 0.6830 0.6488 0.6488 0.6475 0.5000 0.4662 0.1101 0.3638 0.3638 0.2781 0.2781 0.3244 0.3031 0.2942 0.2750 0.2006 0.2101 0.2549 0.2378 0.2475 0.2442 0.1841 0.1796 0.1684 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.42432411 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403673.83220905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54415975 PAW double counting = 61424.23935384 -59802.49076613 entropy T*S EENTRO = -0.00114346 eigenvalues EBANDS = -2572.96245099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58504525 eV energy without entropy = -416.58390179 energy(sigma->0) = -416.58466410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10852 total energy-change (2. order) :-0.6899719E-01 (-0.7112204E-04) number of electron 674.0000010 magnetization -0.0893138 augmentation part 200.2006051 magnetization -0.0609558 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.033008 electrons x Angstroem Tr[quadrupol] -14354.105171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 1.365575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12828E-01 rms(broyden)= 0.12828E-01 rms(prec ) = 0.15644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 23.3195 10.4722 2.6012 2.6012 2.0491 2.0491 2.0672 2.0672 1.3934 1.3934 1.1885 1.0791 1.0791 0.8085 0.8085 0.8455 0.8455 0.6840 0.6840 0.6460 0.6460 0.6200 0.6200 0.4922 0.1101 0.3714 0.3714 0.2781 0.2781 0.3401 0.3140 0.3023 0.2881 0.2731 0.2006 0.2101 0.2550 0.2378 0.2475 0.2443 0.1841 0.1796 0.1684 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01786620 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403674.07031051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47950312 PAW double counting = 61424.22399318 -59802.48794092 entropy T*S EENTRO = -0.00116207 eigenvalues EBANDS = -2572.30967811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65404245 eV energy without entropy = -416.65288037 energy(sigma->0) = -416.65365509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10754 total energy-change (2. order) :-0.2994420E-01 (-0.3892527E-04) number of electron 674.0000010 magnetization -0.0850066 augmentation part 200.2010257 magnetization -0.0560668 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.025246 electrons x Angstroem Tr[quadrupol] -14354.113429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.969145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97826E-02 rms(broyden)= 0.97821E-02 rms(prec ) = 0.10236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 23.3104 11.0728 2.7217 1.7852 1.7852 1.8802 1.8802 1.6886 1.5320 1.5320 0.8986 0.8986 0.8070 0.8070 0.6276 0.6276 0.6436 0.5619 0.5619 0.5357 0.4314 0.3781 0.3583 0.1492 0.3362 0.3101 0.3101 0.3016 0.1667 0.1699 0.1798 0.1844 0.1981 0.2102 0.2738 0.2619 0.2383 0.2531 0.2454 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62145029 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403674.66110853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45624160 PAW double counting = 61423.32177012 -59801.58240491 entropy T*S EENTRO = -0.00107005 eigenvalues EBANDS = -2571.33255185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68398665 eV energy without entropy = -416.68291660 energy(sigma->0) = -416.68362997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9623 total energy-change (2. order) :-0.5706040E-02 (-0.1183864E-04) number of electron 674.0000010 magnetization -0.0552556 augmentation part 200.2012379 magnetization -0.0281912 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.022088 electrons x Angstroem Tr[quadrupol] -14354.126403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.847895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83579E-02 rms(broyden)= 0.83577E-02 rms(prec ) = 0.88682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 23.2843 11.3085 2.7137 1.8027 1.8027 1.8256 1.8256 1.7314 1.5169 1.5169 0.8805 0.8805 0.8057 0.8057 0.8250 0.6393 0.6152 0.6152 0.5786 0.5786 0.4774 0.3824 0.3824 0.3590 0.1494 0.3249 0.3107 0.3107 0.3031 0.1667 0.1699 0.1798 0.1844 0.1973 0.2102 0.2749 0.2391 0.2449 0.2528 0.2505 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50020400 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403675.23082610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45455495 PAW double counting = 61423.55319469 -59801.82508894 entropy T*S EENTRO = -0.00105490 eigenvalues EBANDS = -2570.63436308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68969269 eV energy without entropy = -416.68863779 energy(sigma->0) = -416.68934106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8687 total energy-change (2. order) :-0.1885127E-02 (-0.6952286E-05) number of electron 674.0000010 magnetization -0.0079035 augmentation part 200.2013710 magnetization 0.0129002 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.018007 electrons x Angstroem Tr[quadrupol] -14354.145256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.691260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54618E-02 rms(broyden)= 0.54616E-02 rms(prec ) = 0.59328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 23.1344 11.6650 2.6961 1.7647 1.7647 2.3052 1.6830 1.6830 1.4765 1.4765 1.2950 0.9002 0.9002 0.8164 0.8164 0.6250 0.6250 0.6174 0.5616 0.5616 0.5621 0.4220 0.3934 0.1660 0.1673 0.1887 0.1887 0.1782 0.1819 0.2095 0.3586 0.3451 0.3254 0.3136 0.3136 0.3003 0.2726 0.2397 0.2444 0.2517 0.2502 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34357384 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403676.04276109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45617464 PAW double counting = 61423.47256314 -59801.75444231 entropy T*S EENTRO = -0.00109445 eigenvalues EBANDS = -2569.65927827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69157782 eV energy without entropy = -416.69048337 energy(sigma->0) = -416.69121300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8715 total energy-change (2. order) :-0.2093886E-02 (-0.6413015E-05) number of electron 674.0000010 magnetization 0.0060898 augmentation part 200.2006399 magnetization 0.0146140 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.012611 electrons x Angstroem Tr[quadrupol] -14354.171409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.446474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37019E-02 rms(broyden)= 0.37016E-02 rms(prec ) = 0.48267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 23.0678 11.8933 2.7036 2.4342 1.7707 1.7707 1.8116 1.8116 1.4836 1.4836 1.2069 0.9613 0.9613 0.8173 0.8173 0.7001 0.7001 0.6080 0.6080 0.5676 0.5676 0.5027 0.3842 0.3842 0.3597 0.1631 0.1668 0.1736 0.1851 0.1796 0.1953 0.2097 0.3198 0.3198 0.3141 0.3044 0.3036 0.2730 0.2391 0.2442 0.2519 0.2506 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09879255 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403677.21791366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45982501 PAW double counting = 61423.20312307 -59801.49295698 entropy T*S EENTRO = -0.00114465 eigenvalues EBANDS = -2568.23708372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69367170 eV energy without entropy = -416.69252705 energy(sigma->0) = -416.69329015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7642 total energy-change (2. order) :-0.1574562E-02 (-0.2746018E-05) number of electron 674.0000010 magnetization 0.0095242 augmentation part 200.2000034 magnetization 0.0127241 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.009242 electrons x Angstroem Tr[quadrupol] -14354.190721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.299639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27786E-02 rms(broyden)= 0.27783E-02 rms(prec ) = 0.36149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 23.0641 12.0566 2.8574 1.7725 1.7725 2.2493 2.0516 2.0516 1.4509 1.4509 1.0683 1.0683 1.0680 1.0680 0.8110 0.8110 0.6147 0.6147 0.6342 0.6015 0.6015 0.5288 0.3907 0.3907 0.3628 0.3628 0.1550 0.1703 0.1668 0.1845 0.1796 0.1972 0.2098 0.3265 0.3113 0.3113 0.3010 0.2847 0.2729 0.2391 0.2474 0.2494 0.2530 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.95195961 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403678.05806709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46241912 PAW double counting = 61422.62623605 -59800.91800096 entropy T*S EENTRO = -0.00116151 eigenvalues EBANDS = -2567.25231815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69524626 eV energy without entropy = -416.69408476 energy(sigma->0) = -416.69485909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7490 total energy-change (2. order) :-0.1548612E-02 (-0.2523910E-05) number of electron 674.0000010 magnetization -0.0098399 augmentation part 200.1995047 magnetization -0.0096036 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.005545 electrons x Angstroem Tr[quadrupol] -14354.214488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.163239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19431E-02 rms(broyden)= 0.19428E-02 rms(prec ) = 0.24162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 15.2013 12.1475 2.6953 2.4094 1.5822 1.5822 2.0709 1.5323 1.5323 1.0250 1.0250 1.0198 0.7733 0.7733 0.7718 0.7035 0.5728 0.5728 0.5349 0.5349 0.4170 0.4170 0.1443 0.3728 0.3474 0.3320 0.1699 0.1668 0.1793 0.1842 0.2111 0.3076 0.2949 0.2778 0.2771 0.2655 0.2340 0.2428 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81556125 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403679.09086652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46591241 PAW double counting = 61421.51293244 -59799.80331916 entropy T*S EENTRO = -0.00116661 eigenvalues EBANDS = -2566.08953537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69679488 eV energy without entropy = -416.69562827 energy(sigma->0) = -416.69640601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6541 total energy-change (2. order) :-0.7525309E-03 (-0.1019318E-05) number of electron 674.0000010 magnetization -0.0058857 augmentation part 200.1992871 magnetization -0.0017370 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.003631 electrons x Angstroem Tr[quadrupol] -14354.228449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.096041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16214E-02 rms(broyden)= 0.16210E-02 rms(prec ) = 0.18130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 15.2304 12.2438 2.7385 2.7385 1.5814 1.5814 2.0012 1.6691 1.6691 1.0157 1.0157 0.9835 0.9835 0.7654 0.7654 0.7251 0.5791 0.5791 0.5290 0.5187 0.4104 0.4104 0.4023 0.1436 0.3728 0.3403 0.3327 0.1697 0.1668 0.1792 0.1842 0.2110 0.3063 0.2933 0.2779 0.2658 0.2754 0.2340 0.2428 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74836435 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403679.72771687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46836580 PAW double counting = 61421.11269806 -59799.40139840 entropy T*S EENTRO = -0.00115568 eigenvalues EBANDS = -2565.39039135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69754741 eV energy without entropy = -416.69639173 energy(sigma->0) = -416.69716218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6709 total energy-change (2. order) :-0.7537657E-03 (-0.8157630E-06) number of electron 674.0000010 magnetization -0.0139820 augmentation part 200.1990654 magnetization -0.0109328 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.001833 electrons x Angstroem Tr[quadrupol] -14354.238329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.032082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99211E-03 rms(broyden)= 0.99154E-03 rms(prec ) = 0.10774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 15.0725 12.2599 2.9605 2.7359 2.1523 1.6121 1.6121 1.6654 1.6654 1.0220 1.0220 1.0872 1.0872 0.7776 0.7776 0.7678 0.6764 0.5877 0.5877 0.5117 0.5117 0.4174 0.4174 0.1476 0.3749 0.1696 0.1668 0.1788 0.1844 0.3520 0.3348 0.2113 0.3073 0.3073 0.2335 0.2866 0.2779 0.2659 0.2719 0.2430 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68440507 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.25288782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46955643 PAW double counting = 61420.85750481 -59799.14726976 entropy T*S EENTRO = -0.00116111 eigenvalues EBANDS = -2564.80213547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69830117 eV energy without entropy = -416.69714006 energy(sigma->0) = -416.69791413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6124 total energy-change (2. order) :-0.4503496E-03 (-0.3956084E-06) number of electron 674.0000010 magnetization -0.0215355 augmentation part 200.1990546 magnetization -0.0167814 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.000424 electrons x Angstroem Tr[quadrupol] -14354.238094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.022608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19292E-02 rms(broyden)= 0.19289E-02 rms(prec ) = 0.26172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 15.2642 12.1891 3.2876 2.7052 2.2031 1.6018 1.6018 1.6677 1.6677 1.3841 1.0270 1.0270 0.9485 0.9485 0.7698 0.7698 0.6921 0.5720 0.5720 0.0796 0.4729 0.4729 0.4920 0.4920 0.3740 0.3740 0.3640 0.1668 0.1687 0.1791 0.1840 0.3351 0.2108 0.3072 0.3072 0.2337 0.2783 0.2659 0.2701 0.2836 0.2436 0.2474 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62971538 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.44324522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46963715 PAW double counting = 61420.78517413 -59799.07526361 entropy T*S EENTRO = -0.00116221 eigenvalues EBANDS = -2564.55729383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69875152 eV energy without entropy = -416.69758932 energy(sigma->0) = -416.69836412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5181 total energy-change (2. order) :-0.3903477E-03 (-0.2647166E-06) number of electron 674.0000010 magnetization -0.0190307 augmentation part 200.1990779 magnetization -0.0128571 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.002173 electrons x Angstroem Tr[quadrupol] -14354.237401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.148263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19671E-02 rms(broyden)= 0.19668E-02 rms(prec ) = 0.26727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 15.5026 12.1771 3.9210 2.6825 2.1901 1.6135 1.6135 1.9078 1.5124 1.5124 1.0145 1.0145 1.0039 1.0039 0.7879 0.7879 0.6927 0.5831 0.5831 0.6131 0.4934 0.4934 0.0827 0.4552 0.3793 0.3793 0.3669 0.1668 0.1687 0.1790 0.1841 0.2108 0.3343 0.3199 0.2306 0.3023 0.3023 0.2826 0.2775 0.2695 0.2649 0.2433 0.2475 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50405995 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.59784636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46978678 PAW double counting = 61420.74280135 -59799.03310597 entropy T*S EENTRO = -0.00115710 eigenvalues EBANDS = -2564.27736720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69914187 eV energy without entropy = -416.69798476 energy(sigma->0) = -416.69875617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3998 total energy-change (2. order) :-0.1635343E-03 (-0.1320536E-06) number of electron 674.0000010 magnetization -0.0112507 augmentation part 200.1990436 magnetization -0.0059527 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.002821 electrons x Angstroem Tr[quadrupol] -14354.239719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.209267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11873E-02 rms(broyden)= 0.11868E-02 rms(prec ) = 0.14383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 11.2673 10.6041 4.0649 2.6070 1.5958 1.5958 2.0111 1.9689 1.5150 1.0414 0.8384 0.8384 0.9093 0.7439 0.7439 0.0653 0.7006 0.6519 0.6519 0.5715 0.5715 0.4377 0.3849 0.3849 0.1668 0.1685 0.1787 0.1841 0.3646 0.3414 0.3206 0.3108 0.2325 0.2850 0.2761 0.2742 0.2580 0.2399 0.2465 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44305652 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.74210634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47027239 PAW double counting = 61420.72849700 -59799.01910646 entropy T*S EENTRO = -0.00115674 eigenvalues EBANDS = -2564.07244845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69930540 eV energy without entropy = -416.69814866 energy(sigma->0) = -416.69891982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5567 total energy-change (2. order) :-0.5801948E-04 (-0.2122019E-06) number of electron 674.0000010 magnetization -0.0077040 augmentation part 200.1989909 magnetization -0.0039393 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.002883 electrons x Angstroem Tr[quadrupol] -14354.243889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.213907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76444E-03 rms(broyden)= 0.76368E-03 rms(prec ) = 0.84662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 11.2740 10.6433 4.0646 2.6090 1.5881 1.5881 2.1074 1.9401 1.5163 1.0610 0.8525 0.8525 0.9031 0.7449 0.7449 0.6973 0.6684 0.6684 0.5890 0.5890 0.0396 0.4713 0.4713 0.3856 0.3722 0.1668 0.1684 0.1786 0.1841 0.3302 0.3302 0.3104 0.3104 0.2320 0.2812 0.2742 0.2722 0.2378 0.2517 0.2476 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43841624 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.93493130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47092344 PAW double counting = 61420.76900945 -59799.06048004 entropy T*S EENTRO = -0.00115619 eigenvalues EBANDS = -2563.87483171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69936342 eV energy without entropy = -416.69820723 energy(sigma->0) = -416.69897803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3146 total energy-change (2. order) :-0.2305374E-04 (-0.3135127E-07) number of electron 674.0000010 magnetization -0.0070055 augmentation part 200.1990091 magnetization -0.0041327 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.002785 electrons x Angstroem Tr[quadrupol] -14354.242696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.206598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60047E-03 rms(broyden)= 0.59959E-03 rms(prec ) = 0.69483E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 11.3525 10.6205 4.0596 2.5960 2.3298 1.5860 1.5860 1.9443 1.5167 1.1369 0.8807 0.8807 0.8897 0.8897 0.7394 0.7394 0.6645 0.6294 0.6294 0.5865 0.0448 0.5166 0.4685 0.3893 0.3635 0.3302 0.3302 0.1667 0.1684 0.1785 0.1842 0.3328 0.3151 0.3109 0.2299 0.2821 0.2743 0.2716 0.2379 0.2490 0.2476 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44572537 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.93072017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47088809 PAW double counting = 61420.75552020 -59799.04659351 entropy T*S EENTRO = -0.00115619 eigenvalues EBANDS = -2563.88673693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69938648 eV energy without entropy = -416.69823028 energy(sigma->0) = -416.69900108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.7243040E-04 (-0.3371443E-07) number of electron 674.0000010 magnetization -0.0056612 augmentation part 200.1990422 magnetization -0.0030593 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.002397 electrons x Angstroem Tr[quadrupol] -14354.241448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.170694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82971E-03 rms(broyden)= 0.82907E-03 rms(prec ) = 0.11050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2401 11.4312 10.6044 4.0586 2.5782 2.5111 1.5637 1.5637 1.9536 1.5440 1.1600 0.9496 0.9496 0.9537 0.9097 0.7236 0.7236 0.6903 0.6342 0.6342 0.6269 0.0458 0.5240 0.5011 0.4464 0.3804 0.3804 0.3433 0.3433 0.1667 0.1684 0.1780 0.1834 0.2119 0.3135 0.3135 0.2304 0.2848 0.2746 0.2720 0.2565 0.2458 0.2466 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48162908 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.92410392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47072768 PAW double counting = 61420.73139307 -59799.02210598 entropy T*S EENTRO = -0.00115445 eigenvalues EBANDS = -2563.92953106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69945891 eV energy without entropy = -416.69830446 energy(sigma->0) = -416.69907409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2959 total energy-change (2. order) :-0.5940833E-04 (-0.2930904E-07) number of electron 674.0000010 magnetization -0.0041206 augmentation part 200.1990492 magnetization -0.0019553 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.002378 electrons x Angstroem Tr[quadrupol] -14354.238982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.169358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47566E-03 rms(broyden)= 0.47454E-03 rms(prec ) = 0.55073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2440 11.4102 10.7202 4.1368 2.5748 2.6439 1.5942 1.5942 1.9972 1.5915 1.2760 1.1070 0.9719 0.9719 0.9203 0.7347 0.7347 0.6992 0.6992 0.6622 0.6622 0.6155 0.0531 0.5309 0.4488 0.3897 0.3608 0.3608 0.3458 0.3458 0.1667 0.1772 0.1684 0.1837 0.2056 0.3132 0.3132 0.2294 0.2842 0.2741 0.2720 0.2519 0.2458 0.2466 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48296511 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.91638919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47060245 PAW double counting = 61420.70353982 -59798.99382992 entropy T*S EENTRO = -0.00115276 eigenvalues EBANDS = -2563.93894051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69951832 eV energy without entropy = -416.69836555 energy(sigma->0) = -416.69913406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3658 total energy-change (2. order) :-0.8849007E-04 (-0.6955974E-07) number of electron 674.0000010 magnetization -0.0023963 augmentation part 200.1990220 magnetization -0.0008805 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.002203 electrons x Angstroem Tr[quadrupol] -14354.237098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.150323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35376E-03 rms(broyden)= 0.35226E-03 rms(prec ) = 0.36841E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 12.0369 3.8877 3.8877 2.7242 2.2189 2.2189 1.3140 1.3140 1.4108 1.4108 1.0591 0.7455 0.7455 0.7738 0.0413 0.6692 0.6692 0.6197 0.6197 0.6117 0.5362 0.4612 0.4612 0.3942 0.3647 0.1667 0.1685 0.1839 0.1901 0.3395 0.3174 0.2981 0.2981 0.2767 0.2711 0.2674 0.2379 0.2499 0.2474 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50200055 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.94635431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47067949 PAW double counting = 61420.65377582 -59798.94372759 entropy T*S EENTRO = -0.00115480 eigenvalues EBANDS = -2563.92851265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69960681 eV energy without entropy = -416.69845201 energy(sigma->0) = -416.69922187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3235 total energy-change (2. order) :-0.7990876E-04 (-0.3623800E-07) number of electron 674.0000010 magnetization -0.0008516 augmentation part 200.1990319 magnetization 0.0001099 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.001883 electrons x Angstroem Tr[quadrupol] -14354.234627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.122819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28344E-03 rms(broyden)= 0.28157E-03 rms(prec ) = 0.31385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 12.0587 4.2086 4.2086 3.0726 2.1116 2.1116 1.3976 1.3976 1.5125 1.3845 1.1677 0.7350 0.7350 0.7745 0.7745 0.7078 0.6442 0.6442 0.6642 0.0410 0.6046 0.4506 0.4506 0.4294 0.3859 0.3654 0.1667 0.1685 0.1871 0.1838 0.3316 0.3083 0.3083 0.2864 0.2778 0.2721 0.2667 0.2389 0.2456 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52950442 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.93856591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47056587 PAW double counting = 61420.67294673 -59798.96292682 entropy T*S EENTRO = -0.00115403 eigenvalues EBANDS = -2563.96374366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69968671 eV energy without entropy = -416.69853269 energy(sigma->0) = -416.69930204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3554 total energy-change (2. order) :-0.7635806E-04 (-0.5287634E-07) number of electron 674.0000010 magnetization 0.0009103 augmentation part 200.1990182 magnetization 0.0014021 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.001532 electrons x Angstroem Tr[quadrupol] -14354.232451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.090808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30999E-03 rms(broyden)= 0.30828E-03 rms(prec ) = 0.41535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1390 12.1409 4.0443 4.0443 3.2998 2.2126 1.6282 1.6282 1.8886 1.8886 1.2309 1.2309 0.9403 0.7322 0.7322 0.7948 0.6616 0.6616 0.6505 0.6505 0.5867 0.0425 0.4486 0.4486 0.3972 0.3972 0.4005 0.3570 0.1685 0.1667 0.1858 0.1838 0.3290 0.3074 0.3083 0.2819 0.2740 0.2680 0.2452 0.2452 0.2418 0.2483 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56151521 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.93919688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47052103 PAW double counting = 61420.71402916 -59799.00406734 entropy T*S EENTRO = -0.00115415 eigenvalues EBANDS = -2563.99509678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69976307 eV energy without entropy = -416.69860892 energy(sigma->0) = -416.69937835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3110 total energy-change (2. order) :-0.5159120E-04 (-0.2882914E-07) number of electron 674.0000010 magnetization -0.0012832 augmentation part 200.1990005 magnetization -0.0013001 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.001318 electrons x Angstroem Tr[quadrupol] -14354.230792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.070276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25012E-03 rms(broyden)= 0.24801E-03 rms(prec ) = 0.35145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1453 12.2809 4.2402 4.2402 3.5174 2.3096 1.9541 1.9541 1.4628 1.4628 1.3204 1.3204 0.9932 0.7208 0.7208 0.7910 0.0423 0.6649 0.6649 0.6456 0.5967 0.5967 0.6056 0.5021 0.4500 0.4500 0.3930 0.3687 0.1684 0.1667 0.1860 0.1838 0.1998 0.3310 0.3247 0.3073 0.2952 0.2841 0.2739 0.2704 0.2512 0.2432 0.2487 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58204750 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.94730314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47055979 PAW double counting = 61420.75670220 -59799.04691250 entropy T*S EENTRO = -0.00115493 eigenvalues EBANDS = -2564.00744026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69981466 eV energy without entropy = -416.69865974 energy(sigma->0) = -416.69942969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2641 total energy-change (2. order) :-0.3184357E-04 (-0.1746393E-07) number of electron 674.0000010 magnetization -0.0015541 augmentation part 200.1990080 magnetization -0.0011316 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.001260 electrons x Angstroem Tr[quadrupol] -14354.229996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.063426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18400E-03 rms(broyden)= 0.18111E-03 rms(prec ) = 0.23528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1472 12.3065 4.1393 4.1393 4.1104 2.3004 1.9503 1.9503 1.4952 1.4952 1.3653 1.3653 1.1347 0.7257 0.7257 0.7994 0.7172 0.7172 0.6748 0.6748 0.0425 0.6394 0.5980 0.4549 0.4549 0.4765 0.3935 0.3788 0.1684 0.1667 0.1792 0.1898 0.1836 0.3444 0.2206 0.3256 0.3091 0.3091 0.2991 0.2774 0.2738 0.2611 0.2496 0.2452 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58889768 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.94513119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47049955 PAW double counting = 61420.74941446 -59799.03970229 entropy T*S EENTRO = -0.00115516 eigenvalues EBANDS = -2564.01635623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69984651 eV energy without entropy = -416.69869134 energy(sigma->0) = -416.69946145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2662 total energy-change (2. order) :-0.2443836E-04 (-0.1812131E-07) number of electron 674.0000010 magnetization -0.0000200 augmentation part 200.1990063 magnetization 0.0004196 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.001202 electrons x Angstroem Tr[quadrupol] -14354.229075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.056887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12991E-03 rms(broyden)= 0.12579E-03 rms(prec ) = 0.14058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1965 11.9487 5.5054 4.2473 3.7513 2.1834 2.0236 2.0236 1.4114 1.2490 1.2490 0.8699 0.8699 0.6872 0.6872 0.6903 0.6507 0.6507 0.0390 0.6050 0.5631 0.5128 0.5128 0.4271 0.3868 0.3868 0.1667 0.1684 0.1790 0.1904 0.3453 0.2112 0.3088 0.3007 0.3007 0.2817 0.2744 0.2556 0.2531 0.2456 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59543622 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.94350472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47046172 PAW double counting = 61420.75408704 -59799.04439234 entropy T*S EENTRO = -0.00115485 eigenvalues EBANDS = -2564.02449069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69987095 eV energy without entropy = -416.69871609 energy(sigma->0) = -416.69948599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2522 total energy-change (2. order) :-0.1364147E-04 (-0.1342046E-07) number of electron 674.0000010 magnetization -0.0007293 augmentation part 200.1989880 magnetization -0.0006879 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000933 electrons x Angstroem Tr[quadrupol] -14354.229884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.016332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19424E-03 rms(broyden)= 0.19151E-03 rms(prec ) = 0.27688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 11.9857 6.3351 4.2296 3.7855 2.2901 2.0080 2.0080 1.3308 1.3308 1.2104 1.2104 0.6938 0.6938 0.8239 0.8239 0.0331 0.6449 0.6282 0.6282 0.5682 0.5682 0.4493 0.4493 0.4284 0.3800 0.3800 0.1667 0.1685 0.1772 0.1900 0.3454 0.2099 0.3090 0.3023 0.3023 0.2805 0.2746 0.2556 0.2530 0.2455 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63599135 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.95424701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47050946 PAW double counting = 61420.76734108 -59799.05770257 entropy T*S EENTRO = -0.00115520 eigenvalues EBANDS = -2564.05430838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69988459 eV energy without entropy = -416.69872939 energy(sigma->0) = -416.69949952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2959 total energy-change (2. order) :-0.1825175E-04 (-0.3225224E-07) number of electron 674.0000010 magnetization -0.0010465 augmentation part 200.1989842 magnetization -0.0008860 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.001101 electrons x Angstroem Tr[quadrupol] -14354.229310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29778E-03 rms(broyden)= 0.29598E-03 rms(prec ) = 0.43109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 11.9937 6.7123 3.9507 3.9507 2.3091 1.8893 1.7863 1.7863 1.4712 1.2064 1.2064 0.7279 0.7279 0.8614 0.8614 0.0208 0.6452 0.6158 0.6158 0.5898 0.5898 0.5334 0.4464 0.4464 0.3949 0.3949 0.1667 0.1685 0.1772 0.1897 0.3664 0.2095 0.3326 0.3053 0.3053 0.3011 0.2806 0.2746 0.2532 0.2532 0.2453 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64290442 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.94273997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47044070 PAW double counting = 61420.75492511 -59799.04521472 entropy T*S EENTRO = -0.00115661 eigenvalues EBANDS = -2564.07274844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69990284 eV energy without entropy = -416.69874623 energy(sigma->0) = -416.69951730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2437 total energy-change (2. order) :-0.7438153E-05 (-0.9096780E-08) number of electron 674.0000010 magnetization -0.0010465 augmentation part 200.1989842 magnetization -0.0008860 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.001118 electrons x Angstroem Tr[quadrupol] -14354.229334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.006222 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64610142 Ewald energy TEWEN = 353796.54305337 -Hartree energ DENC = -403680.94343706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47043118 PAW double counting = 61420.74577119 -59799.03603564 entropy T*S EENTRO = -0.00115623 eigenvalues EBANDS = -2564.07527182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69991028 eV energy without entropy = -416.69875405 energy(sigma->0) = -416.69952487 -------------------------------------------------------------------------------------------------------- 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 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71991 E6 (eV) : -19.9447 E8 (eV) : -17.7752 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65232 1353.65232 1353.65232 Ewald 389274.81636388724.93211************ -343.42170 -207.91844 -34.91153 Hartree399516.39729399100.65709************ -242.22989 -180.34980 20.15891 E(xc) -2990.74405 -2991.10599 -3009.12419 -0.40804 -0.17313 -0.28366 Local ************************806984.56368 565.72220 387.25770 4.06606 n-local 308.46771 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0.222E+03 0.399E+00 -.893E+00 0.502E+01 -.602E-05 0.658E-05 0.472E-03 -.631E+02 -.149E+02 -.243E+03 0.691E+02 0.150E+02 0.236E+03 -.471E+01 -.108E+00 0.624E+01 0.199E-05 -.675E-05 0.420E-03 -.276E+02 0.349E+02 -.319E+03 0.342E+02 -.385E+02 0.323E+03 -.651E+01 0.364E+01 -.336E+01 0.655E-04 -.348E-04 0.498E-03 0.247E+02 -.901E+02 -.336E+03 -.253E+02 0.979E+02 0.339E+03 0.485E+00 -.766E+01 -.326E+01 0.123E-04 0.439E-04 0.502E-03 -.394E+02 -.174E+03 -.168E+04 0.908E+01 0.187E+03 0.168E+04 0.290E+02 -.129E+02 -.292E+01 0.402E-04 -.432E-05 0.281E-02 0.171E+03 -.290E+01 -.181E+04 -.199E+03 -.175E+02 0.179E+04 0.287E+02 0.205E+02 0.262E+02 0.884E-04 -.126E-03 0.289E-02 -.185E+03 0.262E+03 -.166E+04 0.203E+03 -.296E+03 0.167E+04 -.182E+02 0.349E+02 -.177E+02 -.232E-04 -.243E-05 0.284E-02 0.262E+03 0.511E+02 -.168E+04 -.311E+03 -.586E+02 0.169E+04 0.487E+02 0.745E+01 -.109E+02 -.179E-04 -.459E-04 0.295E-02 -.192E+03 -.125E+03 -.175E+04 0.195E+03 0.133E+03 0.176E+04 -.295E+01 -.797E+01 -.163E+02 0.216E-04 -.186E-05 0.287E-02 ----------------------------------------------------------------------------------------------- -.749E+02 -.370E+02 0.168E+02 -.114E-12 0.199E-12 -.257E-10 0.749E+02 0.370E+02 -.161E+02 0.164E-03 -.175E-03 -.659E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00175 6.36563 0.01944 0.000953 -0.002073 -0.005683 9.61861 8.76663 0.01685 -0.000780 0.001054 -0.003956 8.23220 6.36659 0.01855 0.001183 -0.000884 -0.005737 6.84447 8.76690 0.02649 0.003384 -0.001251 -0.002549 12.38705 3.96440 0.02058 0.000838 -0.000231 -0.003482 11.00364 1.56240 0.03071 0.000528 0.000996 -0.002810 9.61767 3.96433 0.02168 0.001215 -0.000294 -0.004611 2.68830 1.56529 0.01935 0.002350 -0.004773 -0.005897 15.16032 8.76631 0.03217 0.003171 0.000142 -0.000925 13.77221 6.36730 0.01677 0.002899 -0.001293 -0.001863 12.38727 8.76608 0.02398 0.002381 -0.000091 -0.000033 5.45915 6.36622 0.01601 0.003395 0.000560 -0.003267 8.23085 1.56279 0.02648 0.002456 0.000703 -0.002912 6.84660 3.96386 0.02013 0.002439 -0.000168 -0.006652 5.45987 1.56301 0.02436 0.000211 -0.001717 -0.010811 4.07324 3.96419 0.01475 0.001551 0.000334 -0.007976 12.38754 7.16060 2.31669 0.000400 -0.000399 -0.006749 11.00270 4.75720 2.31662 -0.005379 0.002754 0.003772 9.61741 7.16398 2.31362 0.000647 -0.000600 -0.008845 13.77407 4.75989 2.30710 0.002562 -0.000090 -0.005249 11.00290 9.56074 2.32307 -0.001666 0.001260 -0.007198 4.07531 2.36062 2.31556 -0.002802 -0.002169 -0.009523 8.23367 9.56490 2.31429 -0.001100 -0.009858 0.007236 12.39235 2.35725 2.32147 -0.001608 -0.002739 -0.010907 8.23094 4.76061 2.31255 -0.002179 0.003030 -0.002856 6.84348 7.16085 2.31513 0.000705 -0.003383 -0.000321 5.45844 4.75938 2.30672 0.001916 0.002014 -0.005324 15.16063 7.15861 2.31765 0.003242 0.000358 -0.000253 9.61901 2.35563 2.32156 -0.000199 0.002536 0.000879 13.77346 9.56014 2.32645 0.001740 0.000295 -0.002638 6.84503 2.35867 2.32002 -0.001370 -0.001126 -0.013507 16.54711 9.55378 2.33525 0.001737 -0.002248 -0.004531 5.46037 3.15168 4.56881 -0.005345 -0.004967 -0.024511 4.06923 5.55251 4.55500 -0.002499 -0.001740 -0.003053 2.68220 3.15178 4.57098 -0.009542 -0.002474 -0.016926 12.38320 5.55021 4.56656 -0.003033 0.001104 -0.009581 6.84620 0.75608 4.58481 0.002650 0.000367 -0.011100 11.00181 7.95604 4.57881 0.002009 -0.003327 -0.009718 4.07193 0.75702 4.57981 -0.001844 -0.002698 -0.010547 13.77311 7.96073 4.57672 -0.000003 0.000392 -0.005989 9.61863 5.55279 4.56766 -0.001985 -0.007438 -0.001773 8.23893 3.15137 4.57088 0.001086 0.000535 -0.001053 6.84431 5.55468 4.56072 -0.011698 -0.005130 -0.003358 11.00203 3.14779 4.57980 -0.006574 0.004430 -0.002973 8.23056 7.96555 4.56581 0.000022 -0.002925 -0.011714 1.29897 0.75316 4.58447 -0.004839 -0.002511 -0.008188 5.45872 7.94675 4.59452 -0.002638 -0.003805 0.001737 9.61789 0.75160 4.58956 0.000078 0.000278 -0.009322 6.84907 3.93475 6.84391 0.005448 -0.013580 0.004018 5.45654 1.54400 6.88130 -0.005365 -0.011604 -0.015106 4.05315 3.93313 6.83483 -0.002617 -0.009112 -0.013236 8.23000 1.54760 6.88776 0.001551 0.001054 0.010633 5.45248 6.34160 6.85968 -0.004732 -0.014512 0.026208 15.15274 8.75304 6.89058 -0.003662 -0.000219 -0.009881 13.75164 6.35707 6.84039 -0.007936 -0.006065 -0.007952 12.38292 8.75493 6.88367 -0.003643 -0.001493 -0.011951 2.67899 1.54305 6.88124 -0.003004 -0.005293 -0.017016 12.37616 3.94829 6.87427 -0.003706 -0.001882 -0.011768 10.99694 1.54867 6.88867 0.001348 0.001155 -0.016762 9.61747 3.94817 6.88277 -0.034926 0.000889 0.086016 9.61427 8.75311 6.87691 0.005743 0.003520 -0.005697 8.24206 6.36206 6.83666 -0.005526 0.011460 -0.048824 6.84644 8.75280 6.88232 -0.009022 -0.001293 -0.005081 10.99880 6.35207 6.87472 -0.002724 -0.004202 -0.001348 8.39927 3.50417 9.59236 0.388930 -1.441346 2.801231 8.24662 5.32558 8.87432 1.306672 -0.033620 -0.436706 5.52788 4.88938 9.61589 0.130745 0.025069 0.097822 4.70307 6.19521 9.59585 -0.105672 0.116568 0.142349 7.63100 5.32977 9.63022 -1.353194 0.225963 1.792090 4.73997 5.30520 9.20459 -0.095182 0.101843 -0.045792 8.50361 3.28319 10.67132 -0.067984 0.445067 -3.218736 6.39352 4.40399 11.48395 0.134541 -0.117817 0.263348 7.80900 4.62298 11.23257 -0.246751 0.778712 -1.094611 ----------------------------------------------------------------------------------- total drift: -0.000315 -0.000022 -0.005635 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4198205342 eV energy without entropy= -454.4186643025 energy(sigma->0) = -454.41943512 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.831 48 0.365 0.273 7.198 7.836 49 0.374 0.216 7.215 7.805 50 0.375 0.214 7.204 7.793 51 0.368 0.213 7.211 7.791 52 0.376 0.216 7.202 7.793 53 0.361 0.216 7.204 7.780 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.219 7.206 7.802 61 0.376 0.215 7.202 7.793 62 0.380 0.223 7.214 7.816 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.202 7.793 65 0.992 0.486 0.262 1.741 66 1.169 0.707 0.355 2.231 67 1.155 0.648 0.351 2.154 68 1.180 0.630 0.354 2.164 69 0.151 0.633 0.000 0.784 70 0.147 0.640 0.000 0.787 71 0.152 0.625 0.000 0.777 72 0.154 0.626 0.000 0.780 73 0.525 0.669 0.095 1.289 -------------------------------------------------- tot 29.31 21.27 462.26 512.84 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): 5938.601 User time (sec): 4828.654 System time (sec): 1109.947 Elapsed time (sec): 5941.972 Maximum memory used (kb): 215532. Average memory used (kb): N/A Minor page faults: 163959 Major page faults: 0 Voluntary context switches: 3581