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 15:08:26 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 7 2.77 11 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 13 2.77 3 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 2 2.77 4 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 0.000- 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 41 2.77 38 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 2.75 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 27 2.77 23 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 31 2.77 42 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 12 2.80 3 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 31 2.77 32 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 48 2.77 21 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 2.75 27 2.76 47 2.77 35 2.77 36 2.77 43 2.77 33 2.77 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 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 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 40 2.77 45 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 62 2.77 38 2.77 44 2.77 43 2.78 45 2.78 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.77 41 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 24 2.77 48 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 32 2.77 45 2.77 40 2.77 53 2.78 48 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 43 2.80 62 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 0.661 0.236- 47 2.78 54 2.78 49 2.78 63 2.78 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 58 2.77 36 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 2.81 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- 66 2.74 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.25 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 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 2.81 36 2.81 65 0.574 0.367 0.333- 71 0.97 73 2.00 66 2.01 66 0.470 0.556 0.304- 69 1.08 65 2.01 62 2.25 60 2.74 67 0.245 0.509 0.331- 70 0.99 68 1.55 68 0.101 0.645 0.330- 70 0.98 67 1.55 69 0.410 0.550 0.332- 66 1.08 70 0.151 0.552 0.317- 68 0.98 67 0.99 71 0.595 0.343 0.365- 65 0.97 72 0.348 0.458 0.396- 73 0.463 0.482 0.387- 65 2.00 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) 0.660840730 0.662974170 0.000659090 0.411043660 0.913043780 0.000572820 0.410981770 0.663077960 0.000624860 0.160824960 0.913065820 0.000902130 0.910832280 0.412891420 0.000700740 0.911132100 0.162724190 0.001052810 0.661045390 0.412881420 0.000735340 0.160981600 0.163011350 0.000667630 0.910915110 0.913009070 0.001098660 0.910641940 0.663149530 0.000571810 0.660808950 0.912981860 0.000821480 0.160884940 0.663045100 0.000542340 0.661023300 0.162762640 0.000905590 0.411131820 0.412831660 0.000678030 0.411074480 0.162780580 0.000827250 0.160964030 0.412870440 0.000496790 0.744432320 0.745778890 0.079733510 0.744666080 0.495476730 0.079733760 0.494414790 0.746122720 0.079618680 0.994512890 0.495746630 0.079405280 0.494548840 0.995761900 0.079950630 0.244659190 0.245871830 0.079701790 0.244568770 0.996165930 0.079660410 0.994984270 0.245520110 0.079896620 0.494491530 0.495822560 0.079581010 0.244368120 0.745791770 0.079674070 0.244491330 0.495696200 0.079383400 0.994654320 0.745576970 0.079766450 0.744915140 0.245359890 0.079907230 0.744480170 0.995695600 0.080071160 0.494575510 0.245660670 0.079839670 0.994977060 0.995041050 0.080366860 0.328375620 0.328236560 0.157236070 0.077867190 0.578300210 0.156773880 0.077788280 0.328262660 0.157325710 0.827890430 0.578072900 0.157172530 0.578139700 0.078751560 0.157800110 0.578024470 0.828630670 0.157591650 0.327853840 0.078855730 0.157628940 0.827730660 0.829128710 0.157522310 0.578454570 0.578301700 0.157184980 0.579008050 0.328219170 0.157314920 0.328046740 0.578505700 0.156936830 0.828448660 0.327843310 0.157616810 0.327514610 0.829720380 0.157099280 0.077929660 0.078462390 0.157789700 0.078505550 0.827704470 0.158116450 0.828354750 0.078298650 0.157961070 0.412813080 0.409793360 0.235512120 0.411758480 0.160763470 0.236846960 0.160734970 0.409687180 0.235258680 0.661740160 0.161194580 0.237081570 0.161518950 0.660552890 0.236069430 0.910903400 0.911644790 0.237163430 0.909298510 0.662097360 0.235444180 0.660983350 0.911836150 0.236927930 0.161280620 0.160722450 0.236839960 0.910693870 0.411235090 0.236604770 0.911263780 0.161300510 0.237092180 0.661891680 0.411179870 0.236888220 0.411361060 0.911711500 0.236701540 0.411992940 0.662910830 0.235109470 0.161666600 0.911656040 0.236885320 0.661280790 0.661577490 0.236625160 0.573604910 0.366638590 0.332906420 0.469607740 0.556496260 0.304225840 0.244638090 0.509240020 0.330954970 0.101076680 0.645465800 0.330363670 0.409832290 0.549920230 0.332301140 0.150825670 0.552424680 0.316920610 0.595374580 0.342596710 0.365234790 0.348058680 0.458257980 0.395948010 0.463163060 0.481930390 0.386655900 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) 0.66084073 0.66297417 0.00065909 0.41104366 0.91304378 0.00057282 0.41098177 0.66307796 0.00062486 0.16082496 0.91306582 0.00090213 0.91083228 0.41289142 0.00070074 0.91113210 0.16272419 0.00105281 0.66104539 0.41288142 0.00073534 0.16098160 0.16301135 0.00066763 0.91091511 0.91300907 0.00109866 0.91064194 0.66314953 0.00057181 0.66080895 0.91298186 0.00082148 0.16088494 0.66304510 0.00054234 0.66102330 0.16276264 0.00090559 0.41113182 0.41283166 0.00067803 0.41107448 0.16278058 0.00082725 0.16096403 0.41287044 0.00049679 0.74443232 0.74577889 0.07973351 0.74466608 0.49547673 0.07973376 0.49441479 0.74612272 0.07961868 0.99451289 0.49574663 0.07940528 0.49454884 0.99576190 0.07995063 0.24465919 0.24587183 0.07970179 0.24456877 0.99616593 0.07966041 0.99498427 0.24552011 0.07989662 0.49449153 0.49582256 0.07958101 0.24436812 0.74579177 0.07967407 0.24449133 0.49569620 0.07938340 0.99465432 0.74557697 0.07976645 0.74491514 0.24535989 0.07990723 0.74448017 0.99569560 0.08007116 0.49457551 0.24566067 0.07983967 0.99497706 0.99504105 0.08036686 0.32837562 0.32823656 0.15723607 0.07786719 0.57830021 0.15677388 0.07778828 0.32826266 0.15732571 0.82789043 0.57807290 0.15717253 0.57813970 0.07875156 0.15780011 0.57802447 0.82863067 0.15759165 0.32785384 0.07885573 0.15762894 0.82773066 0.82912871 0.15752231 0.57845457 0.57830170 0.15718498 0.57900805 0.32821917 0.15731492 0.32804674 0.57850570 0.15693683 0.82844866 0.32784331 0.15761681 0.32751461 0.82972038 0.15709928 0.07792966 0.07846239 0.15778970 0.07850555 0.82770447 0.15811645 0.82835475 0.07829865 0.15796107 0.41281308 0.40979336 0.23551212 0.41175848 0.16076347 0.23684696 0.16073497 0.40968718 0.23525868 0.66174016 0.16119458 0.23708157 0.16151895 0.66055289 0.23606943 0.91090340 0.91164479 0.23716343 0.90929851 0.66209736 0.23544418 0.66098335 0.91183615 0.23692793 0.16128062 0.16072245 0.23683996 0.91069387 0.41123509 0.23660477 0.91126378 0.16130051 0.23709218 0.66189168 0.41117987 0.23688822 0.41136106 0.91171150 0.23670154 0.41199294 0.66291083 0.23510947 0.16166660 0.91165604 0.23688532 0.66128079 0.66157749 0.23662516 0.57360491 0.36663859 0.33290642 0.46960774 0.55649626 0.30422584 0.24463809 0.50924002 0.33095497 0.10107668 0.64546580 0.33036367 0.40983229 0.54992023 0.33230114 0.15082567 0.55242468 0.31692061 0.59537458 0.34259671 0.36523479 0.34805868 0.45825798 0.39594801 0.46316306 0.48193039 0.38665590 position of ions in cartesian coordinates (Angst): 11.00183786 6.36557054 0.01914815 9.61861115 8.76662297 0.01664180 8.23225219 6.36656708 0.01815369 6.84458391 8.76683459 0.02620905 12.38714790 3.96439194 0.02035819 11.00368269 1.56240221 0.03058667 9.61773049 3.96429593 0.02136340 2.68843183 1.56515939 0.01939626 15.16044294 8.76628970 0.03191872 13.77233070 6.36725426 0.01661246 12.38739040 8.76602844 0.02386598 5.45927178 6.36625158 0.01575629 8.23096487 1.56277139 0.02630957 6.84668817 3.96381816 0.01969841 5.45990703 1.56294364 0.02403361 4.07331816 3.96419050 0.01443295 12.38763310 7.16062306 2.31645081 11.00268751 4.75733779 2.31645807 9.61762004 7.16392436 2.31311472 13.77421000 4.75992925 2.30691493 11.00296831 9.56084400 2.32275867 4.07548965 2.36074729 2.31552926 8.23370428 9.56472331 2.31432708 12.39231818 2.35737024 2.32118955 8.23094467 4.76065829 2.31202031 6.84354330 7.16074673 2.31472393 5.45851727 4.75944504 2.30627927 15.16069978 7.15868432 2.31740779 9.61893886 2.35583188 2.32149779 13.77356416 9.56020742 2.32626035 6.84511606 2.35871983 2.31953501 16.54716938 9.55392273 2.33485115 5.46022993 3.15157524 4.56808713 4.06908340 5.55257044 4.55465940 2.68213812 3.15182584 4.57069139 12.38325512 5.55038792 4.56624114 6.84633163 0.75613596 4.58447386 11.00197072 7.95612743 4.57841759 4.07201508 0.75713615 4.57950096 13.77319885 7.96090938 4.57640310 9.61905331 5.55258475 4.56660285 8.23886993 3.15140827 4.57037792 6.84393789 5.55454346 4.55939349 11.00230918 3.14779943 4.57914855 8.23063400 7.96659032 4.56411305 1.29895052 0.75335948 4.58417142 5.45872064 7.94723449 4.59366430 9.61792990 0.75178733 4.58915013 6.84848547 3.93464581 6.84219521 5.45630872 1.54357629 6.88097553 4.05313236 3.93362632 6.83483217 8.23022016 1.54771561 6.88779152 5.45248554 6.34232253 6.85838641 15.15275029 8.75319052 6.89016975 13.75160358 6.35715182 6.84022139 12.38297277 8.75502787 6.88332791 2.67905863 1.54318243 6.88077217 12.37643158 3.94848863 6.87393933 10.99725051 1.54873270 6.88809977 9.61768076 3.94795844 6.88217424 9.61474470 8.75383104 6.87675073 8.24253646 6.36496238 6.83049726 6.84610004 8.75329853 6.88208998 10.99897433 6.35216027 6.87453171 8.39194196 3.52029372 9.67173457 8.29140217 5.34321902 8.83849454 5.53522386 4.88948652 9.61504024 4.69873370 6.19746329 9.59786155 7.59222392 5.28007903 9.65414973 4.73452701 5.30412560 9.20730823 8.50002515 3.28945474 10.61095171 6.39922114 4.39998062 11.50324484 7.80659856 4.62727212 11.23328663 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4613 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227470E+04 (-0.2538655E+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] -14358.386705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006166 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848963 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -404333.21944545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90421996 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00086095 eigenvalues EBANDS = 2475.16510503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.46996267 eV energy without entropy = 4227.47082362 energy(sigma->0) = 4227.47024965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4331031E+04 (-0.3928572E+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] -14358.386705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006166 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848963 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -404333.21944545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90421996 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00278252 eigenvalues EBANDS = -1855.86950230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.56100119 eV energy without entropy = -103.56378371 energy(sigma->0) = -103.56192870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3227732E+03 (-0.3023221E+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] -14358.386705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006166 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848963 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -404333.21944545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90421996 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00725526 eigenvalues EBANDS = -2178.64718732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.33421347 eV energy without entropy = -426.34146872 energy(sigma->0) = -426.33663189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8503947E+01 (-0.8400984E+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] -14358.386705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006166 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848963 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -404333.21944545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90421996 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00997729 eigenvalues EBANDS = -2187.15385600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83816011 eV energy without entropy = -434.84813740 energy(sigma->0) = -434.84148587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.3010868E+00 (-0.3001822E+00) number of electron 674.0000009 magnetization 69.7821432 augmentation part 188.6921537 magnetization 54.6605562 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14358.386705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99102E+01 rms(broyden)= 0.99098E+01 rms(prec ) = 0.99788E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848963 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -404333.21944545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90421996 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01002219 eigenvalues EBANDS = -2187.45498768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.13924690 eV energy without entropy = -435.14926909 energy(sigma->0) = -435.14258763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9679 total energy-change (2. order) : 0.5734944E+02 (-0.1149738E+02) number of electron 674.0000010 magnetization 66.5606194 augmentation part 198.5387717 magnetization 47.9689140 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.151379 electrons x Angstroem Tr[quadrupol] -14349.097815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000670 eV added-field ion interaction 1.297573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68052E+01 rms(broyden)= 0.68051E+01 rms(prec ) = 0.70230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 1.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94922588 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403601.92746791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.38353830 PAW double counting = 52033.63280793 -50324.81915465 entropy T*S EENTRO = 0.00143189 eigenvalues EBANDS = -2781.12071478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.78980259 eV energy without entropy = -377.79123448 energy(sigma->0) = -377.79027989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10099 total energy-change (2. order) :-0.1498660E+03 (-0.1844832E+02) number of electron 674.0000010 magnetization 63.7584542 augmentation part 193.3747653 magnetization 52.1398005 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.367111 electrons x Angstroem Tr[quadrupol] -14369.741431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.163925 eV added-field ion interaction -41.477897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95454E+01 rms(broyden)= 0.95452E+01 rms(prec ) = 0.11134E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 1.3758 0.3285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.01050082 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -404379.20354941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.53837817 PAW double counting = 57009.59191169 -55345.57308775 entropy T*S EENTRO = -0.01713809 eigenvalues EBANDS = -2052.11339294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -527.65584676 eV energy without entropy = -527.63870867 energy(sigma->0) = -527.65013407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.7075880E+02 (-0.8562582E+01) number of electron 674.0000010 magnetization 62.3428605 augmentation part 199.3363822 magnetization 49.0746344 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.418880 electrons x Angstroem Tr[quadrupol] -14363.613047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.171174 eV added-field ion interaction 71.253265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69838E+01 rms(broyden)= 0.69831E+01 rms(prec ) = 0.88209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7862 1.6436 0.4793 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.73441463 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403866.47133627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.98093840 PAW double counting = 60003.91568619 -58373.46264635 entropy T*S EENTRO = -0.01089635 eigenvalues EBANDS = -2577.69373873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.89704774 eV energy without entropy = -456.88615139 energy(sigma->0) = -456.89341562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) : 0.1597044E+02 (-0.4234269E+01) number of electron 674.0000009 magnetization 60.2301894 augmentation part 200.5058495 magnetization 49.3655319 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.021044 electrons x Angstroem Tr[quadrupol] -14352.179885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.119498 eV added-field ion interaction -53.504091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64731E+01 rms(broyden)= 0.64726E+01 rms(prec ) = 0.90332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7893 2.0134 0.7133 0.3021 0.1282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.02873464 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403671.06195057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.47953045 PAW double counting = 60924.09897830 -59303.24970971 entropy T*S EENTRO = -0.00319977 eigenvalues EBANDS = -2623.32951956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.92660548 eV energy without entropy = -440.92340571 energy(sigma->0) = -440.92553889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10406 total energy-change (2. order) : 0.4420238E+02 (-0.4358003E+01) number of electron 674.0000010 magnetization 58.0293511 augmentation part 201.1590605 magnetization 40.3277357 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.077759 electrons x Angstroem Tr[quadrupol] -14365.514013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033982 eV added-field ion interaction 34.963326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44254E+01 rms(broyden)= 0.44251E+01 rms(prec ) = 0.53044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7494 2.2331 0.7827 0.3632 0.2608 0.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.58166757 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403908.98196061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.85984225 PAW double counting = 61791.48753601 -60177.73309024 entropy T*S EENTRO = 0.00741980 eigenvalues EBANDS = -2423.05617501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.72422947 eV energy without entropy = -396.73164928 energy(sigma->0) = -396.72670274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9625 total energy-change (2. order) : 0.1894675E+02 (-0.7777235E+00) number of electron 674.0000010 magnetization 57.0265643 augmentation part 200.9172845 magnetization 41.8163904 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.163724 electrons x Angstroem Tr[quadrupol] -14365.154012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction 4.334339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28025E+01 rms(broyden)= 0.28025E+01 rms(prec ) = 0.31868E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7082 1.9652 0.8024 0.8024 0.2842 0.2842 0.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.98587870 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403973.38696423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.49766280 PAW double counting = 62371.39480916 -60760.93279893 entropy T*S EENTRO = 0.01176114 eigenvalues EBANDS = -2306.45836249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.77748311 eV energy without entropy = -377.78924424 energy(sigma->0) = -377.78140349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.2826741E+01 (-0.5150551E+00) number of electron 674.0000010 magnetization 55.9938995 augmentation part 201.0066556 magnetization 40.7029856 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.131830 electrons x Angstroem Tr[quadrupol] -14362.756712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction 4.276669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21950E+01 rms(broyden)= 0.21949E+01 rms(prec ) = 0.25660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6666 1.8736 0.8857 0.8857 0.3804 0.2654 0.2654 0.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.92848361 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403929.62898074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.92624179 PAW double counting = 61797.23762660 -60178.70141559 entropy T*S EENTRO = -0.00992639 eigenvalues EBANDS = -2356.81330164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.95074162 eV energy without entropy = -374.94081523 energy(sigma->0) = -374.94743282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.3609255E+00 (-0.2428917E+00) number of electron 674.0000010 magnetization 54.7370828 augmentation part 200.8541812 magnetization 38.6720386 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.025196 electrons x Angstroem Tr[quadrupol] -14361.956157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.591858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13751E+01 rms(broyden)= 0.13750E+01 rms(prec ) = 0.14529E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 1.9498 0.9203 0.9203 0.6102 0.2756 0.2756 0.1101 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06044716 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403916.21100257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.98799323 PAW double counting = 61703.19625172 -60082.63400559 entropy T*S EENTRO = -0.00141260 eigenvalues EBANDS = -2365.09861822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.58981613 eV energy without entropy = -374.58840353 energy(sigma->0) = -374.58934526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.2565634E+01 (-0.1137858E+00) number of electron 674.0000010 magnetization 53.3002131 augmentation part 200.8471048 magnetization 37.2212017 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.224724 electrons x Angstroem Tr[quadrupol] -14361.636278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001477 eV added-field ion interaction -4.608230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11803E+01 rms(broyden)= 0.11802E+01 rms(prec ) = 0.12774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 1.9880 0.9599 0.9599 0.5975 0.1101 0.3114 0.3114 0.2417 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.04261554 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403920.17683768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.57644679 PAW double counting = 61829.60905412 -60209.89360748 entropy T*S EENTRO = -0.01594956 eigenvalues EBANDS = -2356.40770307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.15545061 eV energy without entropy = -377.13950104 energy(sigma->0) = -377.15013408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.4323212E+01 (-0.9789073E-01) number of electron 674.0000010 magnetization 50.7047019 augmentation part 200.7756446 magnetization 34.4350428 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.248154 electrons x Angstroem Tr[quadrupol] -14361.903413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001802 eV added-field ion interaction -4.348291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11334E+01 rms(broyden)= 0.11334E+01 rms(prec ) = 0.12755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6739 2.0135 1.0947 1.0947 0.6450 0.6450 0.3855 0.2732 0.2732 0.1101 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.30223125 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403934.52605981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.79969150 PAW double counting = 61886.01258660 -60266.31363665 entropy T*S EENTRO = -0.00041027 eigenvalues EBANDS = -2343.86359614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.47866278 eV energy without entropy = -381.47825251 energy(sigma->0) = -381.47852603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11617 total energy-change (2. order) :-0.6265939E+01 (-0.2617105E+00) number of electron 674.0000010 magnetization 47.8009092 augmentation part 200.4686690 magnetization 32.2719696 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.050807 electrons x Angstroem Tr[quadrupol] -14362.732992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction -0.738679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10187E+01 rms(broyden)= 0.10186E+01 rms(prec ) = 0.10714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7280 2.0588 1.3850 1.3850 0.9395 0.5670 0.5670 0.1101 0.2792 0.2792 0.2310 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.91356881 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403968.01409498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.11105739 PAW double counting = 61860.01801098 -60239.03150326 entropy T*S EENTRO = 0.00081683 eigenvalues EBANDS = -2317.85298876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.74460223 eV energy without entropy = -387.74541906 energy(sigma->0) = -387.74487451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11242 total energy-change (2. order) :-0.5112426E+01 (-0.1543960E+00) number of electron 674.0000010 magnetization 46.1467597 augmentation part 200.2603992 magnetization 31.2913962 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.081852 electrons x Angstroem Tr[quadrupol] -14363.215711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction 1.678468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88498E+00 rms(broyden)= 0.88496E+00 rms(prec ) = 0.95105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 2.0749 1.4281 1.4281 1.0119 0.5228 0.5228 0.4544 0.1101 0.2762 0.2762 0.2404 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.33059522 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403990.56722302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.02371697 PAW double counting = 61811.54030469 -60189.34615496 entropy T*S EENTRO = -0.00267789 eigenvalues EBANDS = -2300.94611985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.85702809 eV energy without entropy = -392.85435021 energy(sigma->0) = -392.85613546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.1169234E+01 (-0.3961067E-01) number of electron 674.0000010 magnetization 43.5820054 augmentation part 200.2070314 magnetization 29.0319039 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.041064 electrons x Angstroem Tr[quadrupol] -14363.133750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 0.719539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74643E+00 rms(broyden)= 0.74642E+00 rms(prec ) = 0.78094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7276 1.9753 1.9753 1.0691 1.0691 0.7133 0.7133 0.5652 0.1101 0.2768 0.2768 0.2850 0.2272 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37181328 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403992.74429592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.51407505 PAW double counting = 61773.01871713 -60150.21934497 entropy T*S EENTRO = -0.00285636 eigenvalues EBANDS = -2299.07490120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.02626224 eV energy without entropy = -394.02340588 energy(sigma->0) = -394.02531012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11273 total energy-change (2. order) :-0.2866379E+01 (-0.7285597E-01) number of electron 674.0000010 magnetization 41.7321822 augmentation part 200.1789348 magnetization 27.9645561 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.011252 electrons x Angstroem Tr[quadrupol] -14362.945717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.163596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66598E+00 rms(broyden)= 0.66597E+00 rms(prec ) = 0.70937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7253 2.1600 2.1600 0.9763 0.9763 0.8089 0.8089 0.5324 0.3868 0.1101 0.2792 0.2792 0.2503 0.2034 0.2229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48872329 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403990.69993361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.77495939 PAW double counting = 61675.79550252 -60051.72035198 entropy T*S EENTRO = -0.00403631 eigenvalues EBANDS = -2302.63803492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.89264088 eV energy without entropy = -396.88860457 energy(sigma->0) = -396.89129544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11035 total energy-change (2. order) :-0.2088302E+01 (-0.4048634E-01) number of electron 674.0000010 magnetization 41.0357639 augmentation part 200.1582373 magnetization 27.9688692 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.030651 electrons x Angstroem Tr[quadrupol] -14363.018014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.177251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59621E+00 rms(broyden)= 0.59621E+00 rms(prec ) = 0.62298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7000 2.1579 2.1579 0.9912 0.9912 0.8477 0.8477 0.4584 0.4584 0.1101 0.2833 0.2833 0.2505 0.2505 0.2146 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.47504517 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403991.51408777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.27745710 PAW double counting = 61626.32487020 -60001.61082870 entropy T*S EENTRO = -0.01403444 eigenvalues EBANDS = -2302.02989473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.98094243 eV energy without entropy = -398.96690799 energy(sigma->0) = -398.97626428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.7089708E+00 (-0.7253683E-02) number of electron 674.0000010 magnetization 38.5108950 augmentation part 200.1542078 magnetization 25.7610608 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.035508 electrons x Angstroem Tr[quadrupol] -14363.101763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -1.787580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57376E+00 rms(broyden)= 0.57376E+00 rms(prec ) = 0.59255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 2.2423 2.2423 1.1445 1.1445 1.0013 1.0013 0.5428 0.5428 0.5617 0.1101 0.2778 0.2778 0.3151 0.2475 0.2029 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86470694 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403992.34107936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.68144582 PAW double counting = 61626.52179220 -60001.83506601 entropy T*S EENTRO = -0.01839300 eigenvalues EBANDS = -2300.67385060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.68991327 eV energy without entropy = -399.67152027 energy(sigma->0) = -399.68378227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12097 total energy-change (2. order) :-0.2071666E+01 (-0.4624949E-01) number of electron 674.0000010 magnetization 33.6109597 augmentation part 200.1384376 magnetization 21.9626783 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.038191 electrons x Angstroem Tr[quadrupol] -14363.454089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -2.150524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55420E+00 rms(broyden)= 0.55419E+00 rms(prec ) = 0.57078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8129 3.2874 2.0222 1.3963 1.3963 0.9530 0.9530 0.6618 0.6058 0.6058 0.1101 0.3484 0.2784 0.2784 0.2641 0.2413 0.2022 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50175635 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403996.34588242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.03655695 PAW double counting = 61637.24235299 -60012.85692617 entropy T*S EENTRO = -0.02096575 eigenvalues EBANDS = -2296.42900235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.76157967 eV energy without entropy = -401.74061392 energy(sigma->0) = -401.75459109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13826 total energy-change (2. order) :-0.3616682E+01 (-0.1402044E+00) number of electron 674.0000010 magnetization 28.1789214 augmentation part 200.0886679 magnetization 18.3628914 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.044215 electrons x Angstroem Tr[quadrupol] -14363.822404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -2.225918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53360E+00 rms(broyden)= 0.53359E+00 rms(prec ) = 0.56708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8970 4.8284 2.0951 1.5011 1.5011 0.9079 0.9079 0.7385 0.6493 0.6493 0.4835 0.1101 0.2777 0.2777 0.3178 0.2544 0.2325 0.2031 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42634867 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403997.50551661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.21155900 PAW double counting = 61607.44731797 -59983.22234140 entropy T*S EENTRO = -0.01349875 eigenvalues EBANDS = -2295.83266117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.37826154 eV energy without entropy = -405.36476278 energy(sigma->0) = -405.37376195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14169 total energy-change (2. order) :-0.3745341E+01 (-0.1433978E+00) number of electron 674.0000010 magnetization 23.0696141 augmentation part 199.9968209 magnetization 15.4065231 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.065151 electrons x Angstroem Tr[quadrupol] -14363.973871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction -3.085485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61307E+00 rms(broyden)= 0.61306E+00 rms(prec ) = 0.66757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 6.6784 2.0973 1.5696 1.5696 0.9444 0.9444 0.6618 0.6618 0.6818 0.5267 0.1101 0.3594 0.2783 0.2783 0.2781 0.2512 0.2160 0.2030 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56671464 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403988.47817175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16073307 PAW double counting = 61528.95956501 -59904.56819263 entropy T*S EENTRO = -0.02341003 eigenvalues EBANDS = -2304.85137200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.12360295 eV energy without entropy = -409.10019291 energy(sigma->0) = -409.11579960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13556 total energy-change (2. order) :-0.2101539E+01 (-0.9189843E-01) number of electron 674.0000010 magnetization 21.5629002 augmentation part 199.9851539 magnetization 16.1484835 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.081769 electrons x Angstroem Tr[quadrupol] -14364.041739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -3.384567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57875E+00 rms(broyden)= 0.57874E+00 rms(prec ) = 0.61592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 6.9948 2.0869 1.5906 1.5906 0.9715 0.9715 0.6759 0.6759 0.6295 0.4229 0.4229 0.1101 0.2792 0.2792 0.2881 0.2557 0.2190 0.2042 0.1997 0.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26756060 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403974.37893749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.23508593 PAW double counting = 61468.64099735 -59844.44578158 entropy T*S EENTRO = -0.02930736 eigenvalues EBANDS = -2318.62529051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22514231 eV energy without entropy = -411.19583495 energy(sigma->0) = -411.21537319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.8781823E+00 (-0.7343941E-02) number of electron 674.0000010 magnetization 22.7826942 augmentation part 199.9780063 magnetization 18.1908297 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.086396 electrons x Angstroem Tr[quadrupol] -14364.047056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction -3.318300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58521E+00 rms(broyden)= 0.58521E+00 rms(prec ) = 0.61884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 6.8961 2.0898 1.5423 1.5423 0.9307 0.9307 0.5787 0.6438 0.6438 0.6579 0.5372 0.5372 0.1101 0.2783 0.2783 0.3109 0.2574 0.2371 0.2119 0.2027 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33380526 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403968.85690672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33137775 PAW double counting = 61460.27249603 -59836.30521390 entropy T*S EENTRO = -0.02555038 eigenvalues EBANDS = -2323.96386343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.10332464 eV energy without entropy = -412.07777426 energy(sigma->0) = -412.09480784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10294 total energy-change (2. order) : 0.1507142E+00 (-0.3318305E-02) number of electron 674.0000010 magnetization 25.5749402 augmentation part 199.9877399 magnetization 20.1932088 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.078995 electrons x Angstroem Tr[quadrupol] -14364.119177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000183 eV added-field ion interaction -2.798361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54142E+00 rms(broyden)= 0.54142E+00 rms(prec ) = 0.56870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 6.6727 1.8852 2.0605 1.5035 1.5035 0.9086 0.9086 0.6856 0.6856 0.6182 0.6182 0.6439 0.1101 0.3542 0.2779 0.2779 0.3135 0.2535 0.2419 0.2029 0.2120 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85377951 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403974.22224068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50602396 PAW double counting = 61468.44745676 -59844.30506986 entropy T*S EENTRO = -0.03042869 eigenvalues EBANDS = -2319.31266218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.95261044 eV energy without entropy = -411.92218175 energy(sigma->0) = -411.94246755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11353 total energy-change (2. order) : 0.3717477E+00 (-0.8460164E-02) number of electron 674.0000010 magnetization 27.9562736 augmentation part 199.9869819 magnetization 20.9180500 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.074375 electrons x Angstroem Tr[quadrupol] -14364.210597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction -2.634704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49908E+00 rms(broyden)= 0.49907E+00 rms(prec ) = 0.52506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9865 6.5647 3.1060 2.0351 1.4910 1.4910 0.9321 0.9321 0.7092 0.7092 0.6622 0.6622 0.6314 0.4171 0.1101 0.2780 0.2780 0.3224 0.2667 0.2587 0.2380 0.2117 0.2029 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.01745772 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403982.45836964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00448996 PAW double counting = 61504.73970888 -59880.69235779 entropy T*S EENTRO = -0.02432235 eigenvalues EBANDS = -2311.27800030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58086278 eV energy without entropy = -411.55654043 energy(sigma->0) = -411.57275533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) : 0.5615823E-01 (-0.4915274E-02) number of electron 674.0000010 magnetization 33.0634333 augmentation part 199.9993704 magnetization 24.8282519 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.076238 electrons x Angstroem Tr[quadrupol] -14364.232383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction -2.700680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48771E+00 rms(broyden)= 0.48770E+00 rms(prec ) = 0.51272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 6.3864 5.5208 1.9881 1.4758 1.4758 1.0709 1.0709 0.7729 0.7729 0.6543 0.6543 0.5665 0.5665 0.1101 0.3560 0.2781 0.2781 0.3061 0.2554 0.2403 0.2120 0.2028 0.1794 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95147388 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403984.73861110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.19992846 PAW double counting = 61537.82738655 -59914.12031233 entropy T*S EENTRO = -0.01442293 eigenvalues EBANDS = -2308.74067782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.52470455 eV energy without entropy = -411.51028162 energy(sigma->0) = -411.51989691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12654 total energy-change (2. order) : 0.2237317E+00 (-0.1579801E-01) number of electron 674.0000010 magnetization 31.8651947 augmentation part 200.0283019 magnetization 21.9902890 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.083154 electrons x Angstroem Tr[quadrupol] -14364.231052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction -2.945692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61390E+00 rms(broyden)= 0.61389E+00 rms(prec ) = 0.62828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0037 6.5749 4.6269 1.9967 1.4687 1.4687 1.0635 1.0635 0.7805 0.7805 0.6574 0.6574 0.5736 0.5736 0.2044 0.1101 0.3531 0.2780 0.2780 0.3060 0.2551 0.2405 0.2120 0.2028 0.1793 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70642959 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403982.89882492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78161102 PAW double counting = 61601.56132495 -59978.82120054 entropy T*S EENTRO = -0.00769269 eigenvalues EBANDS = -2309.73315096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30097280 eV energy without entropy = -411.29328012 energy(sigma->0) = -411.29840858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10055 total energy-change (2. order) :-0.2964212E+00 (-0.9502413E-03) number of electron 674.0000010 magnetization 20.1984070 augmentation part 200.0253188 magnetization 10.6108376 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.079898 electrons x Angstroem Tr[quadrupol] -14364.203123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -2.830335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57467E+00 rms(broyden)= 0.57467E+00 rms(prec ) = 0.58967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 8.6633 2.0173 2.0173 2.0096 1.5141 1.5141 1.1645 1.1645 0.8075 0.8075 0.6571 0.6571 0.5896 0.5896 0.1101 0.3824 0.2780 0.2780 0.3185 0.2944 0.2537 0.2408 0.2119 0.2029 0.1793 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82180134 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403980.91905878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41591357 PAW double counting = 61587.56864531 -59964.70085542 entropy T*S EENTRO = -0.00853227 eigenvalues EBANDS = -2311.88583853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59739403 eV energy without entropy = -411.58886176 energy(sigma->0) = -411.59454994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16055 total energy-change (2. order) :-0.1099912E+01 (-0.7979368E-01) number of electron 674.0000010 magnetization 11.7001444 augmentation part 200.0691822 magnetization 6.7521003 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.049787 electrons x Angstroem Tr[quadrupol] -14363.493707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -1.763683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53271E+00 rms(broyden)= 0.53268E+00 rms(prec ) = 0.53879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 13.5019 2.2377 2.2377 2.0412 1.5200 1.5200 1.2918 1.2918 0.7801 0.7801 0.6630 0.6630 0.6212 0.6212 0.4927 0.1101 0.2780 0.2780 0.3453 0.3108 0.2699 0.2569 0.2401 0.2119 0.2029 0.1791 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88856802 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403934.69654001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.77801353 PAW double counting = 61455.33418266 -59832.48283572 entropy T*S EENTRO = -0.03105962 eigenvalues EBANDS = -2358.59816605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69730646 eV energy without entropy = -412.66624684 energy(sigma->0) = -412.68695325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15365 total energy-change (2. order) :-0.1510497E+00 (-0.3070876E-01) number of electron 674.0000010 magnetization 5.7787928 augmentation part 200.0857873 magnetization 4.1150433 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.011901 electrons x Angstroem Tr[quadrupol] -14362.770274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.244043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49645E+00 rms(broyden)= 0.49642E+00 rms(prec ) = 0.50215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 16.3216 2.2268 2.2268 2.0695 1.5741 1.5741 1.2561 1.2561 0.7503 0.7503 0.6846 0.6846 0.6101 0.6101 0.4967 0.1101 0.3410 0.3410 0.2780 0.2780 0.3014 0.2631 0.2420 0.2420 0.2120 0.2029 0.1792 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40827610 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403899.28599038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36566647 PAW double counting = 61383.75160847 -59761.11662454 entropy T*S EENTRO = 0.00827344 eigenvalues EBANDS = -2395.09009650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84835619 eV energy without entropy = -412.85662963 energy(sigma->0) = -412.85111400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13626 total energy-change (2. order) :-0.9276527E+00 (-0.1163999E-01) number of electron 674.0000010 magnetization 5.7457404 augmentation part 200.1056252 magnetization 4.8289755 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.000555 electrons x Angstroem Tr[quadrupol] -14362.316855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.013031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28861E+00 rms(broyden)= 0.28860E+00 rms(prec ) = 0.29529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 16.2991 2.2307 2.2307 2.0685 1.5727 1.5727 1.2555 1.2555 0.7482 0.7482 0.6847 0.6847 0.6067 0.6067 0.4954 0.1101 0.3366 0.3366 0.2780 0.2780 0.3004 0.2636 0.2400 0.2400 0.2120 0.2029 0.1792 0.1832 0.0503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66535440 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403878.92724517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34575844 PAW double counting = 61345.82953171 -59723.15814806 entropy T*S EENTRO = 0.01011290 eigenvalues EBANDS = -2415.65190384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.77600887 eV energy without entropy = -413.78612177 energy(sigma->0) = -413.77937984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) :-0.2365041E+00 (-0.2721625E-03) number of electron 674.0000010 magnetization 6.1181559 augmentation part 200.1038263 magnetization 5.2222700 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.000266 electrons x Angstroem Tr[quadrupol] -14362.286959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27589E+00 rms(broyden)= 0.27589E+00 rms(prec ) = 0.28211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 16.3842 2.3219 2.3219 2.0212 1.5645 1.5645 1.2756 1.2756 0.7331 0.7331 0.5760 0.5760 0.6719 0.6719 0.6246 0.6246 0.4978 0.1101 0.3435 0.2780 0.2780 0.3156 0.2918 0.2572 0.2395 0.2395 0.2120 0.2029 0.1791 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858124 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403877.80494234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10354770 PAW double counting = 61350.25519488 -59727.60970007 entropy T*S EENTRO = 0.00951136 eigenvalues EBANDS = -2416.73523649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01251299 eV energy without entropy = -414.02202434 energy(sigma->0) = -414.01568344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.1843678E+00 (-0.5842530E-03) number of electron 674.0000010 magnetization 4.5287177 augmentation part 200.1117297 magnetization 3.6196251 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.003899 electrons x Angstroem Tr[quadrupol] -14362.172480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.091591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27478E+00 rms(broyden)= 0.27478E+00 rms(prec ) = 0.28407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 18.8570 2.3442 2.3442 1.8965 1.8965 1.6591 1.2652 1.2652 0.9964 0.9964 0.7055 0.7055 0.6546 0.6546 0.6448 0.6448 0.5037 0.1101 0.3591 0.2780 0.2780 0.3305 0.3050 0.2584 0.2518 0.2408 0.2120 0.2029 0.1834 0.1791 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74391367 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403873.37672830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87866093 PAW double counting = 61372.45752796 -59750.02925314 entropy T*S EENTRO = 0.01032927 eigenvalues EBANDS = -2420.99186191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19688077 eV energy without entropy = -414.20721004 energy(sigma->0) = -414.20032386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14269 total energy-change (2. order) :-0.6417021E+00 (-0.4591073E-02) number of electron 674.0000010 magnetization 2.2545410 augmentation part 200.1718357 magnetization 1.6872135 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.037935 electrons x Angstroem Tr[quadrupol] -14361.387963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 0.664712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15661E+00 rms(broyden)= 0.15661E+00 rms(prec ) = 0.16230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 20.9616 2.0798 2.0798 2.1680 2.1680 1.5463 1.4162 1.4162 1.0223 1.0223 0.7201 0.7201 0.6362 0.6362 0.6485 0.6485 0.5639 0.4838 0.1101 0.3561 0.2780 0.2780 0.3113 0.2900 0.2537 0.2537 0.2404 0.2120 0.2029 0.1836 0.1791 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31699373 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403842.12648500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94266711 PAW double counting = 61438.73397136 -59817.30440882 entropy T*S EENTRO = 0.00364039 eigenvalues EBANDS = -2451.51549239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83858287 eV energy without entropy = -414.84222326 energy(sigma->0) = -414.83979633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13437 total energy-change (2. order) :-0.5184996E+00 (-0.2921758E-02) number of electron 674.0000010 magnetization 0.9054060 augmentation part 200.1992259 magnetization 0.7892614 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.052941 electrons x Angstroem Tr[quadrupol] -14360.797606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 0.453793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97301E-01 rms(broyden)= 0.97297E-01 rms(prec ) = 0.10190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 21.6680 2.2824 2.2824 1.9837 1.9837 1.6038 1.4787 1.4787 1.0550 1.0550 0.7818 0.7818 0.6536 0.6536 0.6710 0.6412 0.6412 0.4392 0.1101 0.3591 0.3591 0.2780 0.2780 0.3141 0.2867 0.2564 0.2491 0.2411 0.2120 0.2029 0.1835 0.1791 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10603491 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403820.87898037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30044148 PAW double counting = 61445.48068394 -59824.30004397 entropy T*S EENTRO = -0.00137360 eigenvalues EBANDS = -2472.17437563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35708249 eV energy without entropy = -415.35570889 energy(sigma->0) = -415.35662462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12595 total energy-change (2. order) :-0.5062058E+00 (-0.2173950E-02) number of electron 674.0000010 magnetization 1.0560888 augmentation part 200.2052429 magnetization 1.2026203 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.093068 electrons x Angstroem Tr[quadrupol] -14360.329426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000253 eV added-field ion interaction 3.852221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83199E-01 rms(broyden)= 0.83196E-01 rms(prec ) = 0.89666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 21.7431 2.3919 2.3919 1.9693 1.9693 1.5321 1.5321 1.4846 1.1452 1.1452 0.8410 0.8410 0.6846 0.6846 0.7247 0.6296 0.6296 0.5556 0.5556 0.1101 0.3625 0.2780 0.2780 0.3361 0.3073 0.2789 0.2408 0.2537 0.2495 0.2120 0.2029 0.1836 0.1791 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.50429063 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403801.76078514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74892658 PAW double counting = 61442.99909284 -59821.75060920 entropy T*S EENTRO = -0.00071397 eigenvalues EBANDS = -2494.71402076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86328827 eV energy without entropy = -415.86257431 energy(sigma->0) = -415.86305029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12342 total energy-change (2. order) :-0.3273487E+00 (-0.2249784E-02) number of electron 674.0000010 magnetization 1.0456596 augmentation part 200.2066769 magnetization 1.1397383 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.110041 electrons x Angstroem Tr[quadrupol] -14359.904767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction 6.196364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74270E-01 rms(broyden)= 0.74269E-01 rms(prec ) = 0.81607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 22.1188 2.5602 2.5602 1.9627 1.9627 1.5308 1.5308 1.4267 1.4267 0.9291 0.9291 0.8248 0.8248 0.7340 0.7340 0.6446 0.6446 0.5798 0.5061 0.4172 0.1101 0.3689 0.2780 0.2780 0.3160 0.3038 0.2772 0.2543 0.2409 0.2485 0.2120 0.2029 0.1836 0.1791 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.84833351 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403786.30290998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40082354 PAW double counting = 61451.33962304 -59830.04160883 entropy T*S EENTRO = -0.00112357 eigenvalues EBANDS = -2512.54430538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19063694 eV energy without entropy = -416.18951337 energy(sigma->0) = -416.19026242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12420 total energy-change (2. order) : 0.2792885E-01 (-0.2246854E-02) number of electron 674.0000010 magnetization 0.9185556 augmentation part 200.2115709 magnetization 0.9795096 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.113436 electrons x Angstroem Tr[quadrupol] -14359.284712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction 6.387569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77360E-01 rms(broyden)= 0.77359E-01 rms(prec ) = 0.80894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 22.4200 2.4624 2.4624 1.9655 1.9655 1.7780 1.7780 1.3764 1.3764 0.9707 0.9707 0.7497 0.7497 0.8010 0.8010 0.6454 0.6454 0.5518 0.5518 0.5026 0.1101 0.3691 0.2780 0.2780 0.3289 0.3060 0.2822 0.2029 0.2120 0.2580 0.2527 0.2407 0.2431 0.1836 0.1791 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.03951554 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403767.95459987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38721928 PAW double counting = 61458.39162902 -59837.06877297 entropy T*S EENTRO = -0.00158846 eigenvalues EBANDS = -2531.06664137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16270809 eV energy without entropy = -416.16111963 energy(sigma->0) = -416.16217860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10999 total energy-change (2. order) :-0.1771039E-01 (-0.4331220E-03) number of electron 674.0000010 magnetization 0.6578900 augmentation part 200.2113077 magnetization 0.7192035 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.114758 electrons x Angstroem Tr[quadrupol] -14359.052382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction 6.462019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68938E-01 rms(broyden)= 0.68937E-01 rms(prec ) = 0.71976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 22.6954 2.4247 2.4247 2.3855 1.9739 1.9739 1.5438 1.3747 1.3747 1.0071 1.0071 0.8752 0.7806 0.7806 0.7209 0.6583 0.6583 0.6068 0.6068 0.4952 0.1101 0.3920 0.3585 0.2780 0.2780 0.3170 0.3069 0.2772 0.2540 0.2409 0.2481 0.2120 0.2029 0.1791 0.1717 0.1835 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.11395725 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403760.89211036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36116090 PAW double counting = 61453.38396718 -59831.98026064 entropy T*S EENTRO = -0.00139992 eigenvalues EBANDS = -2538.27626364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18041848 eV energy without entropy = -416.17901856 energy(sigma->0) = -416.17995184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11212 total energy-change (2. order) :-0.1037166E+00 (-0.4518684E-03) number of electron 674.0000010 magnetization 0.4097217 augmentation part 200.2083885 magnetization 0.4854066 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.113859 electrons x Angstroem Tr[quadrupol] -14358.839617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction 6.411379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56017E-01 rms(broyden)= 0.56017E-01 rms(prec ) = 0.59808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 22.9379 2.9764 2.5131 2.5131 2.0021 2.0021 1.4320 1.4320 1.4211 1.1038 1.1038 0.8241 0.8241 0.8011 0.6900 0.6900 0.6397 0.6397 0.6003 0.6003 0.4908 0.1101 0.3671 0.2780 0.2780 0.3397 0.3092 0.2930 0.2708 0.2540 0.2408 0.2484 0.2120 0.2029 0.1836 0.1791 0.1717 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06332323 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403754.49076129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26335812 PAW double counting = 61440.85624773 -59819.28893075 entropy T*S EENTRO = -0.00088321 eigenvalues EBANDS = -2544.79701961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28413505 eV energy without entropy = -416.28325184 energy(sigma->0) = -416.28384064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12040 total energy-change (2. order) :-0.1064664E+00 (-0.8872288E-03) number of electron 674.0000010 magnetization 0.3084470 augmentation part 200.2062320 magnetization 0.3916788 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.107306 electrons x Angstroem Tr[quadrupol] -14358.451685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction 6.042409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51123E-01 rms(broyden)= 0.51123E-01 rms(prec ) = 0.54693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 23.0387 3.9451 2.3306 2.3306 2.0068 2.0068 1.4791 1.4791 1.5314 1.2014 1.2014 0.8539 0.8539 0.7252 0.7252 0.7585 0.6502 0.6502 0.6133 0.6133 0.4847 0.4129 0.1101 0.3594 0.2780 0.2780 0.3288 0.3042 0.2824 0.2652 0.2548 0.2409 0.2484 0.2120 0.2029 0.1836 0.1791 0.1717 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.69439532 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403743.36834663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15203298 PAW double counting = 61433.44311579 -59811.72727826 entropy T*S EENTRO = -0.00042415 eigenvalues EBANDS = -2555.69462723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39060144 eV energy without entropy = -416.39017729 energy(sigma->0) = -416.39046006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12355 total energy-change (2. order) :-0.9238281E-01 (-0.1000891E-02) number of electron 674.0000010 magnetization 0.2749407 augmentation part 200.2057556 magnetization 0.3375525 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.093466 electrons x Angstroem Tr[quadrupol] -14357.978904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction 4.984174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39577E-01 rms(broyden)= 0.39576E-01 rms(prec ) = 0.44454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 23.1142 5.4384 2.2837 2.2837 1.9833 1.9833 1.8830 1.4001 1.4001 1.2698 1.2698 0.9465 0.9465 0.7727 0.7727 0.6696 0.6696 0.7193 0.6350 0.6350 0.5510 0.4930 0.1101 0.3616 0.3543 0.2780 0.2780 0.3096 0.3029 0.2800 0.2029 0.2120 0.2408 0.2547 0.2484 0.2525 0.1836 0.1791 0.1717 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.63624142 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403730.32222938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03663362 PAW double counting = 61436.05451464 -59814.27987569 entropy T*S EENTRO = -0.00044302 eigenvalues EBANDS = -2567.71835658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48298425 eV energy without entropy = -416.48254122 energy(sigma->0) = -416.48283657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12081 total energy-change (2. order) :-0.1135586E+00 (-0.7071158E-03) number of electron 674.0000010 magnetization 0.1868590 augmentation part 200.2042834 magnetization 0.2101737 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.079334 electrons x Angstroem Tr[quadrupol] -14357.652027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 3.993897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30500E-01 rms(broyden)= 0.30499E-01 rms(prec ) = 0.35987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 23.2195 6.7783 2.4642 2.4642 1.9775 1.9775 2.0399 1.3950 1.3950 1.1840 1.1840 1.0112 1.0112 0.7895 0.7895 0.6819 0.6819 0.6823 0.6369 0.6369 0.5309 0.5309 0.1101 0.3828 0.3828 0.3446 0.2780 0.2780 0.3069 0.3069 0.2761 0.2029 0.2120 0.2409 0.2526 0.2513 0.2459 0.1836 0.1791 0.1717 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.64603662 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403721.17296547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90008930 PAW double counting = 61438.76383706 -59816.96759940 entropy T*S EENTRO = -0.00045180 eigenvalues EBANDS = -2575.87601995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59654288 eV energy without entropy = -416.59609109 energy(sigma->0) = -416.59639228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.8246793E-01 (-0.2918358E-03) number of electron 674.0000010 magnetization 0.0762861 augmentation part 200.2037546 magnetization 0.0864688 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.069410 electrons x Angstroem Tr[quadrupol] -14357.497134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 3.287171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20442E-01 rms(broyden)= 0.20441E-01 rms(prec ) = 0.23931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 23.2597 8.1592 2.5858 2.5858 1.9769 1.9769 2.0365 1.4042 1.4042 1.2834 1.2834 1.0425 1.0425 0.8032 0.8032 0.7320 0.7320 0.6568 0.6568 0.6699 0.6297 0.6297 0.4772 0.1101 0.3930 0.3599 0.2780 0.2780 0.3269 0.3041 0.2969 0.2735 0.2029 0.2120 0.2541 0.2408 0.2489 0.2448 0.1836 0.1791 0.1717 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.93935392 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403716.96640156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80073773 PAW double counting = 61441.25879790 -59819.48530561 entropy T*S EENTRO = -0.00068423 eigenvalues EBANDS = -2579.33603971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67901081 eV energy without entropy = -416.67832658 energy(sigma->0) = -416.67878274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) :-0.7111989E-01 (-0.1023236E-03) number of electron 674.0000010 magnetization -0.0066336 augmentation part 200.2045900 magnetization 0.0085519 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.059229 electrons x Angstroem Tr[quadrupol] -14357.450284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 2.628317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18055E-01 rms(broyden)= 0.18054E-01 rms(prec ) = 0.22869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 23.2672 9.4043 2.6923 2.6923 1.9789 1.9789 1.8719 1.4144 1.4144 1.5295 1.3740 1.0639 1.0639 0.7937 0.7937 0.7818 0.7818 0.6732 0.6732 0.6630 0.6513 0.6513 0.4916 0.4542 0.1101 0.3652 0.3652 0.2780 0.2780 0.3239 0.3000 0.3000 0.2736 0.2029 0.2120 0.2538 0.2493 0.2409 0.2440 0.1836 0.1791 0.1717 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.28053742 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403716.31095946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72354170 PAW double counting = 61445.12227779 -59823.41302604 entropy T*S EENTRO = -0.00107228 eigenvalues EBANDS = -2579.26196058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75013071 eV energy without entropy = -416.74905842 energy(sigma->0) = -416.74977328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.6654269E-01 (-0.6715289E-04) number of electron 674.0000010 magnetization -0.0482041 augmentation part 200.2057740 magnetization -0.0302224 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.048848 electrons x Angstroem Tr[quadrupol] -14357.439042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 2.021906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13355E-01 rms(broyden)= 0.13354E-01 rms(prec ) = 0.16368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 23.2265 10.6119 2.6877 2.6877 1.9800 1.9800 1.9806 1.9806 1.4145 1.4145 1.1551 1.0726 1.0726 0.7946 0.7946 0.8307 0.8307 0.6886 0.6886 0.6713 0.6713 0.6148 0.6148 0.4800 0.1101 0.3759 0.3691 0.2780 0.2780 0.3321 0.3050 0.3050 0.2858 0.2029 0.2120 0.2705 0.2540 0.2492 0.2409 0.2442 0.1836 0.1791 0.1717 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.67416000 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403716.62503634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65935835 PAW double counting = 61446.40296346 -59824.72450540 entropy T*S EENTRO = -0.00115044 eigenvalues EBANDS = -2578.31299375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81667340 eV energy without entropy = -416.81552295 energy(sigma->0) = -416.81628992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10678 total energy-change (2. order) :-0.2706455E-01 (-0.3482991E-04) number of electron 674.0000010 magnetization -0.0480600 augmentation part 200.2063502 magnetization -0.0296941 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.041063 electrons x Angstroem Tr[quadrupol] -14357.449505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 1.577151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79250E-02 rms(broyden)= 0.79244E-02 rms(prec ) = 0.83611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 23.1652 11.2187 2.6842 1.7137 1.7137 1.9123 1.9123 1.5280 1.5280 1.5076 0.9857 0.9857 0.7929 0.7929 0.7004 0.6266 0.6266 0.5417 0.5417 0.5210 0.4247 0.3764 0.3536 0.3412 0.3069 0.3069 0.3039 0.1669 0.1727 0.1727 0.1796 0.1837 0.1998 0.2117 0.2730 0.2585 0.2439 0.2439 0.2508 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.22942469 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403717.36113958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63854617 PAW double counting = 61445.53406561 -59823.85417368 entropy T*S EENTRO = -0.00109118 eigenvalues EBANDS = -2577.13990072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84373795 eV energy without entropy = -416.84264677 energy(sigma->0) = -416.84337422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9951 total energy-change (2. order) :-0.4474892E-02 (-0.1234279E-04) number of electron 674.0000010 magnetization -0.0263671 augmentation part 200.2064438 magnetization -0.0074531 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.037901 electrons x Angstroem Tr[quadrupol] -14357.462521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.455721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66239E-02 rms(broyden)= 0.66236E-02 rms(prec ) = 0.70731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 23.1469 11.4456 2.6748 1.7239 1.7239 1.8495 1.8495 1.5134 1.5134 1.5913 0.9860 0.9860 0.7902 0.7902 0.8855 0.6174 0.6174 0.5584 0.5584 0.5880 0.4698 0.3736 0.3736 0.3565 0.3349 0.3097 0.3097 0.3042 0.1669 0.1718 0.1718 0.1796 0.1836 0.1997 0.2117 0.2740 0.2429 0.2517 0.2517 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10800286 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403717.97801416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63990891 PAW double counting = 61445.46662759 -59823.79020223 entropy T*S EENTRO = -0.00102928 eigenvalues EBANDS = -2576.40403726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84821284 eV energy without entropy = -416.84718356 energy(sigma->0) = -416.84786975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8498 total energy-change (2. order) :-0.1861184E-02 (-0.6368921E-05) number of electron 674.0000010 magnetization -0.0067426 augmentation part 200.2064400 magnetization 0.0081160 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.034169 electrons x Angstroem Tr[quadrupol] -14357.480460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.312350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43518E-02 rms(broyden)= 0.43516E-02 rms(prec ) = 0.47653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 23.0781 11.7440 2.6959 1.7036 1.7036 2.1576 1.7118 1.7118 1.4774 1.4774 1.2683 0.9864 0.9864 0.7976 0.7976 0.6686 0.6176 0.6176 0.5442 0.5442 0.5824 0.4031 0.3893 0.3533 0.3533 0.1670 0.1721 0.1791 0.1834 0.1953 0.1953 0.3254 0.3124 0.3124 0.3028 0.2110 0.2713 0.2425 0.2522 0.2492 0.2492 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96463919 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403718.75443561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64165659 PAW double counting = 61445.42912153 -59823.76098315 entropy T*S EENTRO = -0.00105326 eigenvalues EBANDS = -2575.47955006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85007403 eV energy without entropy = -416.84902076 energy(sigma->0) = -416.84972294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8332 total energy-change (2. order) :-0.2269859E-02 (-0.5175987E-05) number of electron 674.0000010 magnetization 0.0013274 augmentation part 200.2055803 magnetization 0.0092797 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.028694 electrons x Angstroem Tr[quadrupol] -14357.505446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.016478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36497E-02 rms(broyden)= 0.36495E-02 rms(prec ) = 0.48066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 23.0376 11.9356 2.7015 2.3933 1.7072 1.7072 1.8116 1.8116 1.4803 1.4803 1.1945 1.0298 1.0298 0.8057 0.8057 0.7006 0.7006 0.6096 0.6096 0.5455 0.5455 0.4951 0.3810 0.3810 0.3564 0.3396 0.1670 0.1722 0.1793 0.1833 0.1938 0.1938 0.3115 0.3115 0.3102 0.3037 0.2112 0.2719 0.2522 0.2499 0.2499 0.2421 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66877775 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403719.98494669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64604026 PAW double counting = 61444.79786907 -59823.13410369 entropy T*S EENTRO = -0.00109100 eigenvalues EBANDS = -2573.95542033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85234388 eV energy without entropy = -416.85125288 energy(sigma->0) = -416.85198022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7574 total energy-change (2. order) :-0.1784259E-02 (-0.2551451E-05) number of electron 674.0000010 magnetization 0.0051877 augmentation part 200.2050691 magnetization 0.0091847 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.025293 electrons x Angstroem Tr[quadrupol] -14357.522853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.820530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25997E-02 rms(broyden)= 0.25994E-02 rms(prec ) = 0.33645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 23.0330 12.0693 2.9210 2.3824 1.7092 1.7092 1.9551 1.9551 1.4519 1.4519 1.1248 1.1248 1.0630 1.0630 0.7973 0.7973 0.6843 0.6163 0.6163 0.5742 0.5742 0.5541 0.3874 0.3874 0.3586 0.3586 0.3400 0.1670 0.1727 0.1781 0.1781 0.1838 0.1987 0.2114 0.3099 0.3099 0.3021 0.2913 0.2720 0.2524 0.2420 0.2501 0.2480 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47283521 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403720.84054779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64831277 PAW double counting = 61444.34585054 -59822.68601234 entropy T*S EENTRO = -0.00110238 eigenvalues EBANDS = -2572.90399489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85412814 eV energy without entropy = -416.85302576 energy(sigma->0) = -416.85376068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7438 total energy-change (2. order) :-0.1530533E-02 (-0.2378512E-05) number of electron 674.0000010 magnetization -0.0075237 augmentation part 200.2047365 magnetization -0.0063022 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.021580 electrons x Angstroem Tr[quadrupol] -14357.543804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.635683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19027E-02 rms(broyden)= 0.19024E-02 rms(prec ) = 0.22887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 15.9824 12.0811 2.7538 2.4804 1.5449 1.5449 2.0234 1.5923 1.5923 1.0862 1.0862 0.7754 0.7754 0.8588 0.8588 0.6428 0.5876 0.5876 0.5159 0.5159 0.4242 0.4242 0.1502 0.3817 0.1669 0.1718 0.1787 0.1835 0.3496 0.3394 0.2128 0.3025 0.3025 0.2815 0.2815 0.2666 0.2334 0.2451 0.2478 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28799272 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403721.86583700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65171533 PAW double counting = 61443.34163347 -59821.68208241 entropy T*S EENTRO = -0.00110826 eigenvalues EBANDS = -2571.69850328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85565868 eV energy without entropy = -416.85455042 energy(sigma->0) = -416.85528926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6542 total energy-change (2. order) :-0.6610134E-03 (-0.9754510E-06) number of electron 674.0000010 magnetization -0.0075398 augmentation part 200.2045376 magnetization -0.0038793 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.019694 electrons x Angstroem Tr[quadrupol] -14357.554811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.521380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14092E-02 rms(broyden)= 0.14087E-02 rms(prec ) = 0.15768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 16.0769 12.1667 2.7948 2.7027 1.5725 1.5725 2.0715 1.6822 1.6822 1.0797 1.0797 0.9674 0.9674 0.7721 0.7721 0.6871 0.5807 0.5807 0.5120 0.5120 0.4266 0.4266 0.1499 0.3959 0.3820 0.1669 0.1718 0.1787 0.1835 0.3437 0.2129 0.3290 0.3010 0.3010 0.2809 0.2778 0.2667 0.2333 0.2451 0.2480 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17369241 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403722.49031043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65441265 PAW double counting = 61442.91597774 -59821.25482838 entropy T*S EENTRO = -0.00109483 eigenvalues EBANDS = -2570.96469960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85631969 eV energy without entropy = -416.85522486 energy(sigma->0) = -416.85595475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6629 total energy-change (2. order) :-0.8088422E-03 (-0.7115479E-06) number of electron 674.0000010 magnetization -0.0154642 augmentation part 200.2042697 magnetization -0.0118834 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.017946 electrons x Angstroem Tr[quadrupol] -14357.554542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.314461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10739E-02 rms(broyden)= 0.10734E-02 rms(prec ) = 0.12662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 15.8645 12.1775 3.0593 2.7402 2.1660 1.6059 1.6059 1.6818 1.6818 1.0882 1.0882 1.1614 0.7732 0.7732 0.8855 0.8855 0.6172 0.6172 0.6211 0.4863 0.4863 0.4233 0.4233 0.1482 0.3799 0.3530 0.3530 0.1669 0.1718 0.1785 0.1835 0.2129 0.3147 0.3007 0.3007 0.2332 0.2671 0.2798 0.2763 0.2451 0.2480 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96677541 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403722.93485354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65515992 PAW double counting = 61442.70736021 -59821.04684689 entropy T*S EENTRO = -0.00110140 eigenvalues EBANDS = -2570.31415298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85712853 eV energy without entropy = -416.85602713 energy(sigma->0) = -416.85676140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6070 total energy-change (2. order) :-0.4660523E-03 (-0.3888525E-06) number of electron 674.0000010 magnetization -0.0200465 augmentation part 200.2042319 magnetization -0.0148576 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.015590 electrons x Angstroem Tr[quadrupol] -14357.584355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.831370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19541E-02 rms(broyden)= 0.19538E-02 rms(prec ) = 0.26611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 15.9464 12.1427 3.4867 2.7253 2.1771 1.5998 1.5998 1.6472 1.6472 1.5587 1.0933 1.0933 0.9239 0.9239 0.7685 0.7685 0.6356 0.5967 0.5967 0.5346 0.0742 0.4569 0.4569 0.4445 0.3832 0.3832 0.1669 0.1717 0.1787 0.1834 0.3528 0.3507 0.2124 0.3078 0.3078 0.2333 0.2901 0.2810 0.2663 0.2715 0.2450 0.2487 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48368615 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.15424763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65543398 PAW double counting = 61442.59943416 -59820.93911847 entropy T*S EENTRO = -0.00110323 eigenvalues EBANDS = -2570.61221029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85759458 eV energy without entropy = -416.85649135 energy(sigma->0) = -416.85722684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4803 total energy-change (2. order) :-0.3418401E-03 (-0.2348850E-06) number of electron 674.0000010 magnetization -0.0180867 augmentation part 200.2042240 magnetization -0.0122112 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.013834 electrons x Angstroem Tr[quadrupol] -14357.596594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.944111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18468E-02 rms(broyden)= 0.18465E-02 rms(prec ) = 0.25162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 16.0644 12.1456 4.1118 2.7207 1.6136 1.6136 2.1586 1.9629 1.5583 1.5583 1.0778 1.0778 0.9587 0.9587 0.7831 0.7831 0.6159 0.6159 0.6544 0.6054 0.4695 0.4695 0.0863 0.4408 0.3851 0.3851 0.3755 0.1669 0.1717 0.1787 0.1834 0.3451 0.2122 0.3291 0.2319 0.3080 0.2976 0.2923 0.2810 0.2706 0.2650 0.2448 0.2486 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59642891 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.32406395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65576000 PAW double counting = 61442.52777883 -59820.86760883 entropy T*S EENTRO = -0.00109936 eigenvalues EBANDS = -2570.55566276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85793642 eV energy without entropy = -416.85683706 energy(sigma->0) = -416.85756997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3913 total energy-change (2. order) :-0.1412850E-03 (-0.1121130E-06) number of electron 674.0000010 magnetization -0.0120879 augmentation part 200.2041964 magnetization -0.0069262 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.013314 electrons x Angstroem Tr[quadrupol] -14357.603285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.988039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11229E-02 rms(broyden)= 0.11224E-02 rms(prec ) = 0.13419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 11.3483 11.3483 4.1827 2.6432 1.6337 1.6337 2.0319 1.8591 1.5091 0.9043 0.9043 0.9663 0.9262 0.7103 0.7103 0.7266 0.6722 0.6722 0.0580 0.5299 0.5185 0.4360 0.4360 0.3972 0.1669 0.1717 0.1783 0.1834 0.3674 0.3465 0.3094 0.3220 0.2927 0.2348 0.2789 0.2728 0.2613 0.2402 0.2471 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64035687 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.43626932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65613749 PAW double counting = 61442.50771979 -59820.84776428 entropy T*S EENTRO = -0.00109873 eigenvalues EBANDS = -2570.48769029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85807771 eV energy without entropy = -416.85697898 energy(sigma->0) = -416.85771147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5941 total energy-change (2. order) :-0.7788857E-04 (-0.2528001E-06) number of electron 674.0000010 magnetization -0.0099552 augmentation part 200.2041659 magnetization -0.0058893 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.013423 electrons x Angstroem Tr[quadrupol] -14357.607099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.996141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97804E-03 rms(broyden)= 0.97743E-03 rms(prec ) = 0.12119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 11.4179 11.4179 4.1771 2.6471 1.6400 1.6400 2.1033 1.8694 1.5077 0.9107 0.9107 0.9738 0.9151 0.7112 0.7112 0.7298 0.6868 0.6868 0.0326 0.6047 0.4996 0.4795 0.4795 0.3833 0.3833 0.1669 0.1717 0.1782 0.1835 0.3348 0.3348 0.3127 0.3093 0.2919 0.2759 0.2723 0.2346 0.2401 0.2550 0.2495 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64845934 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.60589707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65669395 PAW double counting = 61442.53529798 -59820.87608169 entropy T*S EENTRO = -0.00109439 eigenvalues EBANDS = -2570.32606446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85815560 eV energy without entropy = -416.85706120 energy(sigma->0) = -416.85779080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2647 total energy-change (2. order) :-0.1932190E-04 (-0.1534607E-07) number of electron 674.0000010 magnetization -0.0077162 augmentation part 200.2041921 magnetization -0.0042175 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.013482 electrons x Angstroem Tr[quadrupol] -14357.605178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 1.000553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72218E-03 rms(broyden)= 0.72146E-03 rms(prec ) = 0.84358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 11.4359 11.4359 4.1727 2.6400 2.2501 1.6406 1.6406 1.9356 1.5006 0.9238 0.9238 0.9999 0.8969 0.8969 0.7214 0.7214 0.7068 0.6517 0.6517 0.0417 0.5154 0.5154 0.4754 0.1669 0.1717 0.1779 0.1836 0.3886 0.3532 0.3532 0.3610 0.3426 0.3144 0.3075 0.2921 0.2755 0.2720 0.2346 0.2401 0.2538 0.2493 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65287157 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.57742594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65653009 PAW double counting = 61442.51352795 -59820.85383567 entropy T*S EENTRO = -0.00109498 eigenvalues EBANDS = -2570.35927868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85817492 eV energy without entropy = -416.85707994 energy(sigma->0) = -416.85780993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3126 total energy-change (2. order) :-0.5507309E-04 (-0.2984341E-07) number of electron 674.0000010 magnetization -0.0048269 augmentation part 200.2042399 magnetization -0.0019869 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.013834 electrons x Angstroem Tr[quadrupol] -14357.601273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.985352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84418E-03 rms(broyden)= 0.84356E-03 rms(prec ) = 0.11190E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 11.4461 11.4461 4.1816 2.6505 2.3505 1.6000 1.6000 1.9692 1.5119 0.9734 0.9734 1.0344 1.0344 0.9217 0.7231 0.7231 0.7301 0.6616 0.6616 0.6431 0.0419 0.4753 0.4753 0.4203 0.4203 0.3906 0.3476 0.3476 0.1668 0.1717 0.1777 0.1832 0.3143 0.3079 0.2294 0.2946 0.2761 0.2761 0.2667 0.2381 0.2530 0.2497 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63766994 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.56506017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65632845 PAW double counting = 61442.49356045 -59820.83352250 entropy T*S EENTRO = -0.00109305 eigenvalues EBANDS = -2570.35664386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85822999 eV energy without entropy = -416.85713695 energy(sigma->0) = -416.85786564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3294 total energy-change (2. order) :-0.5208160E-04 (-0.4449769E-07) number of electron 674.0000010 magnetization -0.0034924 augmentation part 200.2042374 magnetization -0.0014955 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.013953 electrons x Angstroem Tr[quadrupol] -14357.596656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.952218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47919E-03 rms(broyden)= 0.47809E-03 rms(prec ) = 0.58252E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 11.4445 11.4445 4.2285 2.7007 2.4605 1.5937 1.5937 2.0506 1.5088 1.1340 1.1340 1.0270 1.0270 0.9242 0.7335 0.7335 0.7746 0.6919 0.6919 0.6639 0.6127 0.0466 0.4758 0.4266 0.4266 0.3890 0.1668 0.1717 0.1768 0.1833 0.3544 0.3403 0.3403 0.3134 0.3080 0.2242 0.2904 0.2356 0.2727 0.2755 0.2579 0.2527 0.2504 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.60453536 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.56480796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65623155 PAW double counting = 61442.47497939 -59820.81453107 entropy T*S EENTRO = -0.00109284 eigenvalues EBANDS = -2570.32412724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85828207 eV energy without entropy = -416.85718923 energy(sigma->0) = -416.85791779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.9894529E-04 (-0.7092945E-07) number of electron 674.0000010 magnetization -0.0026849 augmentation part 200.2042269 magnetization -0.0012600 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.014189 electrons x Angstroem Tr[quadrupol] -14357.591779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.925985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37761E-03 rms(broyden)= 0.37623E-03 rms(prec ) = 0.43155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1386 12.0705 4.1718 4.1718 2.6558 2.1464 2.1464 1.1947 1.1947 1.4521 1.4521 1.2371 0.7201 0.7201 0.7693 0.7693 0.7668 0.0442 0.6515 0.6192 0.6192 0.5197 0.4463 0.4463 0.4046 0.1718 0.1830 0.1669 0.1999 0.3565 0.3393 0.3245 0.3098 0.3017 0.2785 0.2736 0.2381 0.2554 0.2554 0.2476 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57830238 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.57512123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65619499 PAW double counting = 61442.45470097 -59820.79388301 entropy T*S EENTRO = -0.00109450 eigenvalues EBANDS = -2570.28801136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85838102 eV energy without entropy = -416.85728652 energy(sigma->0) = -416.85801619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3257 total energy-change (2. order) :-0.8256952E-04 (-0.3415773E-07) number of electron 674.0000010 magnetization -0.0018770 augmentation part 200.2042450 magnetization -0.0008103 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.014451 electrons x Angstroem Tr[quadrupol] -14357.586554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.899945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28201E-03 rms(broyden)= 0.28015E-03 rms(prec ) = 0.29987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1431 12.1091 4.3666 4.3666 2.8997 2.0927 2.0927 1.3338 1.3338 1.3698 1.3310 1.3310 0.7248 0.7248 0.8344 0.8344 0.7592 0.6796 0.6238 0.6238 0.0424 0.5368 0.4571 0.4571 0.4295 0.3710 0.3710 0.1669 0.1718 0.1830 0.1945 0.3346 0.3190 0.3091 0.3015 0.2363 0.2724 0.2760 0.2555 0.2505 0.2505 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55226232 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.56271602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65605514 PAW double counting = 61442.47443505 -59820.81355612 entropy T*S EENTRO = -0.00109421 eigenvalues EBANDS = -2570.27438051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85846359 eV energy without entropy = -416.85736938 energy(sigma->0) = -416.85809885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3423 total energy-change (2. order) :-0.7253500E-04 (-0.4771964E-07) number of electron 674.0000010 magnetization 0.0002128 augmentation part 200.2042369 magnetization 0.0009386 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.014710 electrons x Angstroem Tr[quadrupol] -14357.582197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.872193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31504E-03 rms(broyden)= 0.31337E-03 rms(prec ) = 0.40570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 12.1936 4.1733 4.1733 3.0288 1.5884 1.5884 2.0569 1.8156 1.8156 1.2483 1.1123 1.1123 0.7214 0.7214 0.8638 0.7353 0.6727 0.6727 0.0431 0.6141 0.5444 0.5056 0.4493 0.4493 0.4037 0.3598 0.3598 0.1669 0.1719 0.1829 0.3349 0.1934 0.2197 0.3129 0.3042 0.2792 0.2792 0.2752 0.2519 0.2513 0.2481 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52451040 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.56788544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65603696 PAW double counting = 61442.50370093 -59820.84280558 entropy T*S EENTRO = -0.00109431 eigenvalues EBANDS = -2570.24152982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85853612 eV energy without entropy = -416.85744182 energy(sigma->0) = -416.85817136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5224645E-04 (-0.3755329E-07) number of electron 674.0000010 magnetization -0.0009749 augmentation part 200.2042021 magnetization -0.0008207 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.014950 electrons x Angstroem Tr[quadrupol] -14357.575574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.797215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28690E-03 rms(broyden)= 0.28508E-03 rms(prec ) = 0.40246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1465 12.2757 4.2973 4.2973 3.4596 2.0912 1.9845 1.9845 1.4633 1.4633 1.2372 1.2372 1.2409 0.7249 0.7249 0.8309 0.7134 0.7134 0.0433 0.6860 0.5957 0.5957 0.5483 0.4476 0.4476 0.4641 0.3980 0.3630 0.1669 0.1719 0.1829 0.1920 0.1935 0.3343 0.3159 0.3091 0.3029 0.2753 0.2735 0.2567 0.2567 0.2424 0.2477 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44953165 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.57407781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65608309 PAW double counting = 61442.55102088 -59820.89021062 entropy T*S EENTRO = -0.00109444 eigenvalues EBANDS = -2570.16037186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85858837 eV energy without entropy = -416.85749393 energy(sigma->0) = -416.85822356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2775 total energy-change (2. order) :-0.3397587E-04 (-0.2326239E-07) number of electron 674.0000010 magnetization -0.0012905 augmentation part 200.2041975 magnetization -0.0009356 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.015029 electrons x Angstroem Tr[quadrupol] -14357.571893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.756614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14101E-03 rms(broyden)= 0.13725E-03 rms(prec ) = 0.17102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 12.3219 4.5016 4.0156 4.0156 2.0912 1.9650 1.9650 1.5527 1.5527 1.3016 1.3016 1.2639 0.7324 0.7324 0.8310 0.7408 0.6926 0.6926 0.6519 0.6519 0.0452 0.5495 0.4806 0.4469 0.4469 0.3991 0.3776 0.1669 0.1719 0.1811 0.1830 0.1937 0.2168 0.3419 0.3303 0.3097 0.3097 0.3028 0.2745 0.2745 0.2541 0.2497 0.2477 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40893112 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.56909699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65603341 PAW double counting = 61442.55707802 -59820.89633733 entropy T*S EENTRO = -0.00109532 eigenvalues EBANDS = -2570.12466600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85862235 eV energy without entropy = -416.85752703 energy(sigma->0) = -416.85825724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.2279950E-04 (-0.1702649E-07) number of electron 674.0000010 magnetization -0.0000350 augmentation part 200.2041988 magnetization 0.0003623 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.015122 electrons x Angstroem Tr[quadrupol] -14357.568601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.716162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13542E-03 rms(broyden)= 0.13151E-03 rms(prec ) = 0.16212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2173 12.0974 5.9868 4.0803 4.0803 2.1925 2.0278 2.0278 1.4235 1.3263 1.1295 0.8704 0.6656 0.6656 0.7348 0.7348 0.7651 0.6918 0.0424 0.5712 0.5472 0.5006 0.5006 0.4412 0.4138 0.4138 0.3493 0.1669 0.1716 0.1767 0.1950 0.2163 0.3195 0.3029 0.2994 0.2825 0.2752 0.2562 0.2531 0.2479 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36847890 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.56196458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65596358 PAW double counting = 61442.56008430 -59820.89937317 entropy T*S EENTRO = -0.00109467 eigenvalues EBANDS = -2570.09127025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85864515 eV energy without entropy = -416.85755048 energy(sigma->0) = -416.85828026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.1692644E-04 (-0.1556859E-07) number of electron 674.0000010 magnetization -0.0003154 augmentation part 200.2041871 magnetization -0.0002510 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.015408 electrons x Angstroem Tr[quadrupol] -14357.544623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.269987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20901E-03 rms(broyden)= 0.20650E-03 rms(prec ) = 0.29906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 12.1105 6.4919 4.5229 4.0409 2.2076 1.9856 1.9856 1.4925 1.4925 1.1382 1.1382 0.8248 0.8248 0.6705 0.6705 0.6879 0.6879 0.0389 0.5973 0.5973 0.5536 0.4340 0.4340 0.4487 0.4044 0.3623 0.3551 0.1669 0.1715 0.1754 0.1950 0.2105 0.3169 0.2983 0.3047 0.2820 0.2749 0.2540 0.2540 0.2479 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92230358 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.56972481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65599477 PAW double counting = 61442.56797564 -59820.90738835 entropy T*S EENTRO = -0.00109521 eigenvalues EBANDS = -2569.63725844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85866207 eV energy without entropy = -416.85756686 energy(sigma->0) = -416.85829700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3117 total energy-change (2. order) :-0.2158443E-04 (-0.3753587E-07) number of electron 674.0000010 magnetization -0.0004292 augmentation part 200.2041855 magnetization -0.0003432 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.015215 electrons x Angstroem Tr[quadrupol] -14357.536430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.130417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33717E-03 rms(broyden)= 0.33560E-03 rms(prec ) = 0.49006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 12.1433 6.7231 4.3212 4.2216 2.2180 1.9257 1.9257 1.7960 1.4370 1.2206 1.2206 0.6872 0.6872 0.7880 0.7880 0.8060 0.0199 0.6872 0.6301 0.5924 0.5924 0.4824 0.4617 0.4617 0.4285 0.1669 0.1715 0.1755 0.3857 0.1954 0.3623 0.3446 0.2081 0.3162 0.3002 0.3002 0.2812 0.2762 0.2577 0.2511 0.2477 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78273412 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.55776943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65591804 PAW double counting = 61442.55745948 -59820.89682058 entropy T*S EENTRO = -0.00109658 eigenvalues EBANDS = -2569.50963947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85868366 eV energy without entropy = -416.85758708 energy(sigma->0) = -416.85831813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2425 total energy-change (2. order) :-0.8072384E-05 (-0.1028452E-07) number of electron 674.0000010 magnetization -0.0004292 augmentation part 200.2041855 magnetization -0.0003432 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.015220 electrons x Angstroem Tr[quadrupol] -14357.534016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.085048 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73736455 Ewald energy TEWEN = 353844.15989743 -Hartree energ DENC = -403723.55901099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65591449 PAW double counting = 61442.54810780 -59820.88746993 entropy T*S EENTRO = -0.00109628 eigenvalues EBANDS = -2569.46303210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85869173 eV energy without entropy = -416.85759545 energy(sigma->0) = -416.85832630 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9195 2 -73.9115 3 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-0.7976 1.00000 306 -0.7965 1.00000 307 -0.7373 1.00000 308 -0.7331 1.00000 309 -0.6616 1.00000 310 -0.6136 1.00000 311 -0.6093 1.00000 312 -0.6017 1.00000 313 -0.5992 1.00000 314 -0.5861 1.00000 315 -0.5496 1.00000 316 -0.4875 1.00000 317 -0.4789 1.00000 318 -0.4526 1.00000 319 -0.4014 1.00056 320 -0.3993 1.00069 321 -0.3976 1.00081 322 -0.2956 0.89025 323 -0.2813 0.70711 324 -0.2377 0.07118 325 -0.2366 0.06190 326 -0.2332 0.03656 327 -0.2308 0.02138 328 -0.2283 0.00803 329 -0.2259 -0.00304 330 -0.2226 -0.01481 331 -0.2216 -0.01801 332 -0.2207 -0.02045 333 -0.2132 -0.03303 334 -0.2116 -0.03427 335 -0.2042 -0.03485 336 -0.1682 -0.00776 337 -0.1671 -0.00722 338 -0.1637 -0.00573 339 -0.0290 -0.00000 340 -0.0113 -0.00000 341 0.0014 -0.00000 342 0.0077 -0.00000 343 0.0106 -0.00000 344 0.0116 -0.00000 345 0.0138 -0.00000 346 0.0204 -0.00000 347 0.0290 -0.00000 348 0.0319 -0.00000 349 0.0355 -0.00000 350 0.0371 -0.00000 351 0.0407 -0.00000 352 0.0426 -0.00000 353 0.1171 -0.00000 354 0.3162 -0.00000 355 0.3190 -0.00000 356 0.3206 -0.00000 357 0.3445 -0.00000 358 0.3450 -0.00000 359 0.3467 -0.00000 360 0.4056 -0.00000 361 0.6746 -0.00000 362 0.6877 -0.00000 363 0.7100 -0.00000 364 1.7985 0.00000 365 1.7996 0.00000 366 1.8009 0.00000 367 1.8015 0.00000 368 1.8023 0.00000 369 1.8037 0.00000 370 2.0117 0.00000 371 2.0771 0.00000 372 2.1063 0.00000 373 2.1155 0.00000 374 2.1222 0.00000 375 2.1264 0.00000 376 2.1386 0.00000 377 2.1618 0.00000 378 2.2312 0.00000 379 2.3187 0.00000 380 2.3316 0.00000 381 2.3338 0.00000 382 2.3409 0.00000 383 2.3442 0.00000 384 2.3938 0.00000 385 2.4648 0.00000 386 2.4700 0.00000 387 2.4806 0.00000 388 2.7892 0.00000 389 2.8100 0.00000 390 2.8204 0.00000 391 2.9126 0.00000 392 3.4100 0.00000 393 3.4354 0.00000 394 3.4512 0.00000 395 3.4673 0.00000 396 3.4929 0.00000 397 3.5226 0.00000 398 4.2729 0.00000 399 4.4050 0.00000 400 4.4120 0.00000 401 4.4361 0.00000 402 4.4686 0.00000 403 4.5102 0.00000 404 4.7332 0.00000 405 4.8808 0.00000 406 5.1623 0.00000 407 5.2198 0.00000 408 5.2677 0.00000 409 5.3027 0.00000 410 5.3268 0.00000 411 5.3560 0.00000 412 5.3603 0.00000 413 5.5794 0.00000 414 5.6217 0.00000 415 5.7504 0.00000 416 5.7639 0.00000 417 5.7947 0.00000 418 5.8445 0.00000 419 5.8630 0.00000 420 5.8888 0.00000 421 6.0818 0.00000 422 6.1434 0.00000 423 6.2647 0.00000 424 6.2862 0.00000 425 6.3446 0.00000 426 6.3733 0.00000 427 6.3983 0.00000 428 6.4429 0.00000 429 6.4944 0.00000 430 6.5573 0.00000 431 6.7549 0.00000 432 6.8289 0.00000 433 6.8384 0.00000 434 6.8696 0.00000 435 6.8804 0.00000 436 6.9673 0.00000 437 7.0413 0.00000 438 7.0800 0.00000 439 7.1205 0.00000 440 7.1351 0.00000 441 7.2331 0.00000 442 7.2643 0.00000 443 7.3084 0.00000 444 7.3579 0.00000 445 7.4050 0.00000 446 7.4243 0.00000 447 7.4513 0.00000 448 7.4929 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.4396 1.00000 2 -21.0577 1.00000 3 -20.7664 1.00000 4 -19.8954 1.00000 5 -12.1281 1.00000 6 -9.6294 1.00000 7 -9.4930 1.00000 8 -8.9428 1.00000 9 -8.5681 1.00000 10 -8.3326 1.00000 11 -8.3308 1.00000 12 -8.2653 1.00000 13 -7.6313 1.00000 14 -7.4441 1.00000 15 -7.4414 1.00000 16 -7.3152 1.00000 17 -7.2703 1.00000 18 -7.1290 1.00000 19 -7.1129 1.00000 20 -7.1061 1.00000 21 -7.0989 1.00000 22 -7.0778 1.00000 23 -6.9277 1.00000 24 -6.9240 1.00000 25 -6.8710 1.00000 26 -6.7697 1.00000 27 -6.7685 1.00000 28 -6.7328 1.00000 29 -6.7098 1.00000 30 -6.7026 1.00000 31 -6.6973 1.00000 32 -6.6009 1.00000 33 -6.5941 1.00000 34 -6.5605 1.00000 35 -6.4872 1.00000 36 -6.4855 1.00000 37 -6.4739 1.00000 38 -6.3947 1.00000 39 -6.3784 1.00000 40 -6.3680 1.00000 41 -6.3661 1.00000 42 -6.3423 1.00000 43 -6.3385 1.00000 44 -6.2336 1.00000 45 -6.2271 1.00000 46 -6.2186 1.00000 47 -6.1813 1.00000 48 -6.1284 1.00000 49 -6.1204 1.00000 50 -6.0571 1.00000 51 -6.0547 1.00000 52 -6.0313 1.00000 53 -6.0265 1.00000 54 -6.0076 1.00000 55 -6.0035 1.00000 56 -5.9955 1.00000 57 -5.9801 1.00000 58 -5.9672 1.00000 59 -5.9641 1.00000 60 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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) -37.72042 E6 (eV) : -19.9446 E8 (eV) : -17.7758 % E8 : 47.13 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 389309.19130388749.97039************ -346.80982 -203.80180 -31.84857 Hartree399549.89518399127.87379************ -249.63112 -171.88999 17.39766 E(xc) -2990.91777 -2991.30842 -3009.30427 -0.39097 -0.19582 -0.27595 Local ************************807016.77145 578.00495 372.72099 6.65359 n-local 308.97704 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0.447E-04 -.280E-04 0.276E-02 ----------------------------------------------------------------------------------------------- -.756E+02 -.394E+02 0.141E+02 0.853E-13 -.625E-12 0.341E-11 0.756E+02 0.394E+02 -.135E+02 0.105E-03 -.161E-03 -.628E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00184 6.36557 0.01915 0.000694 -0.002261 -0.006433 9.61861 8.76662 0.01664 0.000852 -0.000546 -0.003333 8.23225 6.36657 0.01815 0.001681 -0.000332 -0.006021 6.84458 8.76683 0.02621 0.002390 -0.001384 -0.002363 12.38715 3.96439 0.02036 0.000757 -0.000019 -0.003470 11.00368 1.56240 0.03059 0.000966 0.000686 -0.002542 9.61773 3.96430 0.02136 0.001701 -0.000193 -0.004935 2.68843 1.56516 0.01940 0.002735 -0.001168 -0.007202 15.16044 8.76629 0.03192 0.002598 -0.000548 -0.001210 13.77233 6.36725 0.01661 0.003029 -0.001090 -0.002206 12.38739 8.76603 0.02387 0.002067 -0.000320 -0.001256 5.45927 6.36625 0.01576 0.003020 0.000116 -0.004437 8.23096 1.56277 0.02631 0.002348 0.000272 -0.004222 6.84669 3.96382 0.01970 0.002485 -0.000044 -0.007538 5.45991 1.56294 0.02403 -0.000321 -0.001338 -0.009748 4.07332 3.96419 0.01443 0.001370 -0.000875 -0.008797 12.38763 7.16062 2.31645 0.001604 -0.000384 -0.006915 11.00269 4.75734 2.31646 -0.001257 0.000369 -0.003929 9.61762 7.16392 2.31311 0.001078 -0.000415 -0.008320 13.77421 4.75993 2.30691 0.002043 0.000133 -0.006539 11.00297 9.56084 2.32276 -0.000274 0.001849 -0.006518 4.07549 2.36075 2.31553 -0.003317 -0.003112 -0.010617 8.23370 9.56472 2.31433 -0.001614 0.002446 -0.006652 12.39232 2.35737 2.32119 -0.001447 -0.003956 -0.009664 8.23094 4.76066 2.31202 -0.002542 -0.000966 -0.004321 6.84354 7.16075 2.31472 -0.000686 -0.002041 -0.002551 5.45852 4.75945 2.30628 -0.002942 0.000361 -0.011268 15.16070 7.15868 2.31741 0.002335 -0.000546 -0.001463 9.61894 2.35583 2.32150 -0.000939 0.002514 -0.002291 13.77356 9.56021 2.32626 0.001468 0.000428 -0.005074 6.84512 2.35872 2.31954 -0.000447 -0.001217 -0.012631 16.54717 9.55392 2.33485 0.001069 -0.001058 -0.004484 5.46023 3.15158 4.56809 -0.005270 -0.004744 -0.019137 4.06908 5.55257 4.55466 -0.002690 -0.001437 -0.003314 2.68214 3.15183 4.57069 -0.007306 -0.001466 -0.014622 12.38326 5.55039 4.56624 -0.001893 0.001905 -0.007086 6.84633 0.75614 4.58447 0.001582 0.000641 -0.010547 11.00197 7.95613 4.57842 0.000597 -0.003695 -0.009268 4.07202 0.75714 4.57950 -0.001318 -0.002781 -0.011219 13.77320 7.96091 4.57640 -0.000827 -0.000058 -0.005029 9.61905 5.55258 4.56660 -0.000220 -0.005577 -0.005604 8.23887 3.15141 4.57038 0.003223 0.000240 -0.002003 6.84394 5.55454 4.55939 -0.011074 -0.001079 -0.003489 11.00231 3.14780 4.57915 -0.012021 0.006666 0.005154 8.23063 7.96659 4.56411 0.000217 -0.004073 -0.007122 1.29895 0.75336 4.58417 -0.003771 -0.002005 -0.009757 5.45872 7.94723 4.59366 -0.001309 -0.006127 0.003114 9.61793 0.75179 4.58915 -0.000779 0.000458 -0.007162 6.84849 3.93465 6.84220 -0.000778 -0.005282 -0.008297 5.45631 1.54358 6.88098 -0.000163 -0.004871 -0.013438 4.05313 3.93363 6.83483 -0.000570 -0.007657 -0.010825 8.23022 1.54772 6.88779 -0.000406 -0.003113 -0.012441 5.45249 6.34232 6.85839 -0.011310 -0.018087 0.035586 15.15275 8.75319 6.89017 -0.004154 0.000122 -0.009280 13.75160 6.35715 6.84022 -0.007228 -0.004824 -0.007461 12.38297 8.75503 6.88333 -0.002078 -0.002403 -0.010972 2.67906 1.54318 6.88077 -0.002962 -0.003926 -0.015125 12.37643 3.94849 6.87394 -0.003960 -0.002311 -0.011565 10.99725 1.54873 6.88810 -0.003784 0.004238 -0.013451 9.61768 3.94796 6.88217 -0.025223 0.023477 0.052471 9.61474 8.75383 6.87675 0.001628 0.005070 -0.012096 8.24254 6.36496 6.83050 0.003397 -0.085140 0.156794 6.84610 8.75330 6.88209 -0.005255 0.000099 -0.011440 10.99897 6.35216 6.87453 0.004181 -0.001441 -0.002687 8.39194 3.52029 9.67173 0.098013 -0.799189 -0.919405 8.29140 5.34322 8.83849 -0.754377 -0.035893 1.593608 5.53522 4.88949 9.61504 -0.139498 0.185454 -0.047376 4.69873 6.19746 9.59786 -0.093435 -0.001755 0.094867 7.59222 5.28008 9.65415 0.714144 0.671369 -0.722099 4.73453 5.30413 9.20731 0.161374 0.059846 0.125422 8.50003 3.28945 10.61095 0.248889 -0.246737 0.809818 6.39922 4.39998 11.50324 -0.077144 -0.214025 0.486865 7.80660 4.62727 11.23329 -0.078948 0.524747 -1.241435 ----------------------------------------------------------------------------------- total drift: -0.000203 -0.000046 -0.005049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5791120265 eV energy without entropy= -454.5780157425 energy(sigma->0) = -454.57874660 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 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 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 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 7.839 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.201 7.840 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 0.373 0.215 7.215 7.804 50 0.375 0.214 7.204 7.793 51 0.368 0.213 7.211 7.791 52 0.376 0.215 7.202 7.793 53 0.361 0.215 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 0.218 7.207 7.801 61 0.376 0.215 7.202 7.793 62 0.381 0.225 7.211 7.817 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.203 7.793 65 1.171 0.690 0.385 2.246 66 1.041 0.559 0.268 1.868 67 1.144 0.637 0.343 2.124 68 1.176 0.626 0.351 2.154 69 0.152 0.627 0.000 0.779 70 0.148 0.639 0.000 0.786 71 0.151 0.634 0.000 0.785 72 0.154 0.627 0.000 0.780 73 0.524 0.672 0.096 1.291 -------------------------------------------------- tot 29.34 21.32 462.28 512.95 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): 5930.256 User time (sec): 4727.752 System time (sec): 1202.504 Elapsed time (sec): 5931.969 Maximum memory used (kb): 217488. Average memory used (kb): N/A Minor page faults: 168282 Major page faults: 0 Voluntary context switches: 3491