vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 12:45:35 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 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 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 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 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 38 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.76 44 2.77 23 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 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 2.75 44 2.76 30 2.77 32 2.77 18 2.77 24 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 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 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 48 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 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 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.78 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.80 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.77 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 34 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.72 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.78 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 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 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.77 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 58 2.75 59 2.77 66 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 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 2.17 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79 53 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.566 0.375 0.328- 71 1.22 66 1.95 66 0.457 0.559 0.301- 69 1.00 65 1.95 62 2.17 49 2.72 60 2.77 67 0.247 0.505 0.330- 70 1.00 68 1.57 68 0.103 0.645 0.329- 70 0.98 67 1.57 69 0.429 0.537 0.331- 66 1.00 70 0.151 0.550 0.317- 68 0.98 67 1.00 71 0.608 0.347 0.367- 65 1.22 72 0.331 0.477 0.393- 73 0.465 0.465 0.395- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660747960 0.663050920 0.000704610 0.410979350 0.913070290 0.000541940 0.410946190 0.663138230 0.000748820 0.160771100 0.913101150 0.000962310 0.910708960 0.412926690 0.000739620 0.911097250 0.162722960 0.001062480 0.661009850 0.412930840 0.000833000 0.160992510 0.162976400 0.000708080 0.910803930 0.913042800 0.001106940 0.910516910 0.663206100 0.000595080 0.660725940 0.912992280 0.000781590 0.160772740 0.663118470 0.000616690 0.660999930 0.162720520 0.000933330 0.411138340 0.412808760 0.000739320 0.411022110 0.162806280 0.000889860 0.160920790 0.412844390 0.000594590 0.744340010 0.745850780 0.079785140 0.744687890 0.495497290 0.079822800 0.494443150 0.746160870 0.079687610 0.994358450 0.495753290 0.079409860 0.494568020 0.995736740 0.079972580 0.244757020 0.245888060 0.079839560 0.244622860 0.996233990 0.079690200 0.995009640 0.245426860 0.079911170 0.494638960 0.495736820 0.079630720 0.244288520 0.745824660 0.079683190 0.244552450 0.495557720 0.079420500 0.994532630 0.745617210 0.079781130 0.744967250 0.245250480 0.079931530 0.744367220 0.995710370 0.080102400 0.494604390 0.245651140 0.079939030 0.994894530 0.995096850 0.080397430 0.328467110 0.328258440 0.157458100 0.077802880 0.578203900 0.156741220 0.077780260 0.328194680 0.157368130 0.827895040 0.578045320 0.157282380 0.578113590 0.078672360 0.157904120 0.577966810 0.828638890 0.157715430 0.327827880 0.078976240 0.157732090 0.827706420 0.829216200 0.157561130 0.578682020 0.578307180 0.157213090 0.579319760 0.328051440 0.157338830 0.328087050 0.578609690 0.156846560 0.828891480 0.327469230 0.157655460 0.327217310 0.830204140 0.157085330 0.077931180 0.078531260 0.157914990 0.078374070 0.827968950 0.158113190 0.828463330 0.078219440 0.158055070 0.412724910 0.409874010 0.235521620 0.411653730 0.160520320 0.237016360 0.160102410 0.410060410 0.235422190 0.661894950 0.160944200 0.237147030 0.161454460 0.660987950 0.235896400 0.910934330 0.911606840 0.237279910 0.909428450 0.662138300 0.235483910 0.661142190 0.911678020 0.237068680 0.161177030 0.160808780 0.237012450 0.910835670 0.411223320 0.236761720 0.911473810 0.161119420 0.237322630 0.662574880 0.411066760 0.236700930 0.411330360 0.912037030 0.236889940 0.411974100 0.663394190 0.235048890 0.161472040 0.912020450 0.237082190 0.661416750 0.661791010 0.236831270 0.566033230 0.374652660 0.328043010 0.456613220 0.559064800 0.301095380 0.247291920 0.505371900 0.329972200 0.103380350 0.645101150 0.329269040 0.428585950 0.537305560 0.331491040 0.150943390 0.549877910 0.317114590 0.607821740 0.347251590 0.367474150 0.330927160 0.477388500 0.392717030 0.464664090 0.465016770 0.394570580 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 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66074796 0.66305092 0.00070461 0.41097935 0.91307029 0.00054194 0.41094619 0.66313823 0.00074882 0.16077110 0.91310115 0.00096231 0.91070896 0.41292669 0.00073962 0.91109725 0.16272296 0.00106248 0.66100985 0.41293084 0.00083300 0.16099251 0.16297640 0.00070808 0.91080393 0.91304280 0.00110694 0.91051691 0.66320610 0.00059508 0.66072594 0.91299228 0.00078159 0.16077274 0.66311847 0.00061669 0.66099993 0.16272052 0.00093333 0.41113834 0.41280876 0.00073932 0.41102211 0.16280628 0.00088986 0.16092079 0.41284439 0.00059459 0.74434001 0.74585078 0.07978514 0.74468789 0.49549729 0.07982280 0.49444315 0.74616087 0.07968761 0.99435845 0.49575329 0.07940986 0.49456802 0.99573674 0.07997258 0.24475702 0.24588806 0.07983956 0.24462286 0.99623399 0.07969020 0.99500964 0.24542686 0.07991117 0.49463896 0.49573682 0.07963072 0.24428852 0.74582466 0.07968319 0.24455245 0.49555772 0.07942050 0.99453263 0.74561721 0.07978113 0.74496725 0.24525048 0.07993153 0.74436722 0.99571037 0.08010240 0.49460439 0.24565114 0.07993903 0.99489453 0.99509685 0.08039743 0.32846711 0.32825844 0.15745810 0.07780288 0.57820390 0.15674122 0.07778026 0.32819468 0.15736813 0.82789504 0.57804532 0.15728238 0.57811359 0.07867236 0.15790412 0.57796681 0.82863889 0.15771543 0.32782788 0.07897624 0.15773209 0.82770642 0.82921620 0.15756113 0.57868202 0.57830718 0.15721309 0.57931976 0.32805144 0.15733883 0.32808705 0.57860969 0.15684656 0.82889148 0.32746923 0.15765546 0.32721731 0.83020414 0.15708533 0.07793118 0.07853126 0.15791499 0.07837407 0.82796895 0.15811319 0.82846333 0.07821944 0.15805507 0.41272491 0.40987401 0.23552162 0.41165373 0.16052032 0.23701636 0.16010241 0.41006041 0.23542219 0.66189495 0.16094420 0.23714703 0.16145446 0.66098795 0.23589640 0.91093433 0.91160684 0.23727991 0.90942845 0.66213830 0.23548391 0.66114219 0.91167802 0.23706868 0.16117703 0.16080878 0.23701245 0.91083567 0.41122332 0.23676172 0.91147381 0.16111942 0.23732263 0.66257488 0.41106676 0.23670093 0.41133036 0.91203703 0.23688994 0.41197410 0.66339419 0.23504889 0.16147204 0.91202045 0.23708219 0.66141675 0.66179101 0.23683127 0.56603323 0.37465266 0.32804301 0.45661322 0.55906480 0.30109538 0.24729192 0.50537190 0.32997220 0.10338035 0.64510115 0.32926904 0.42858595 0.53730556 0.33149104 0.15094339 0.54987791 0.31711459 0.60782174 0.34725159 0.36747415 0.33092716 0.47738850 0.39271703 0.46466409 0.46501677 0.39457058 position of ions in cartesian coordinates (Angst): 11.00123486 6.36630749 0.02047062 9.61804518 8.76687755 0.01574466 8.23219188 6.36714580 0.02175503 6.84418267 8.76717386 0.02795743 12.38597626 3.96473061 0.02148775 11.00328955 1.56239041 0.03086761 9.61761047 3.96477046 0.02420066 2.68835906 1.56482382 0.02057143 15.15939738 8.76661361 0.03215928 13.77125819 6.36779746 0.01728851 12.38652793 8.76612854 0.02270707 5.45843459 6.36695607 0.01791633 8.23047232 1.56236698 0.02711549 6.84663356 3.96359830 0.02147903 5.45946891 1.56319041 0.02585258 4.07269439 3.96394041 0.01727427 12.38700827 7.16131335 2.31795077 11.00304336 4.75753523 2.31904489 9.61814602 7.16429069 2.31511729 13.77253474 4.75999322 2.30704798 11.00304157 9.56060247 2.32339636 4.07666428 2.36090314 2.31953181 8.23468133 9.56537684 2.31519254 12.39208260 2.35647491 2.32161225 8.23210397 4.75983508 2.31346450 6.84284316 7.16106256 2.31498888 5.45842728 4.75811545 2.30735710 15.15957378 7.15907072 2.31783427 9.61891014 2.35478139 2.32220376 13.77239386 9.56034928 2.32716794 6.84538346 2.35862834 2.32242165 16.54656381 9.55445855 2.33573927 5.46136559 3.15178533 4.57453762 4.06783655 5.55164575 4.55371053 2.68167238 3.15117314 4.57192378 12.38315342 5.55012313 4.56943253 6.84560315 0.75537552 4.58749558 11.00137710 7.95620640 4.58201368 4.07239533 0.75829324 4.58249769 13.77341520 7.96174946 4.57753089 9.62160547 5.55263739 4.56741949 8.24139607 3.14979782 4.57107254 6.84496132 5.55554195 4.55677091 11.00514505 3.14420771 4.58027141 8.23001962 7.97123520 4.56370775 1.29934916 0.75402075 4.58781138 5.45872911 7.94977395 4.59356957 9.61869467 0.75102679 4.59188104 6.84795506 3.93542019 6.84247118 5.45379951 1.54124168 6.88589698 4.04818824 3.93720992 6.83958250 8.23054838 1.54531158 6.88969326 5.45418233 6.34649981 6.85335944 15.15288294 8.75282618 6.89355375 13.75327125 6.35754494 6.84137562 12.38385732 8.75350962 6.88741701 2.67838872 1.54401134 6.88578339 12.37793854 3.94837564 6.87849908 10.99857529 1.54699396 6.89479487 9.62462837 3.94687243 6.87673298 9.61620896 8.75695667 6.88222418 8.24500712 6.36960341 6.82873723 6.84596312 8.75679748 6.88780950 11.00166542 6.35421042 6.88051967 8.35242115 3.59724112 9.53044074 8.16157187 5.36788098 8.74754709 5.54320392 4.85234665 9.58648836 4.72225287 6.19396212 9.56605987 7.73021512 5.15895885 9.63061433 4.72171431 5.27967272 9.21294378 8.66382970 3.33414875 10.67601047 6.31533482 4.58366302 11.40937703 7.72948058 4.46487541 11.46322712 -------------------------------------------------------------------------------------------------------- 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 4617 (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) : 0.4221799E+04 (-0.2537958E+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] -14364.991272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006193 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850803 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -404042.32307356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25249874 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00353119 eigenvalues EBANDS = 2479.57492820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.79927441 eV energy without entropy = 4221.80280560 energy(sigma->0) = 4221.80045148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4323774E+04 (-0.3920914E+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] -14364.991272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006193 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850803 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -404042.32307356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25249874 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00113028 eigenvalues EBANDS = -1844.20153618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.97478906 eV energy without entropy = -101.97365879 energy(sigma->0) = -101.97441230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3235305E+03 (-0.3022933E+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] -14364.991272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006193 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850803 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -404042.32307356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25249874 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00888727 eigenvalues EBANDS = -2167.74204501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.50528033 eV energy without entropy = -425.51416761 energy(sigma->0) = -425.50824276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8642766E+01 (-0.8532646E+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] -14364.991272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006193 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850803 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -404042.32307356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25249874 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01054199 eigenvalues EBANDS = -2176.38646572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.14804633 eV energy without entropy = -434.15858832 energy(sigma->0) = -434.15156032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.2897254E+00 (-0.2889970E+00) number of electron 674.0000009 magnetization 69.8651257 augmentation part 188.2413589 magnetization 53.6648398 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14364.991272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98221E+01 rms(broyden)= 0.98217E+01 rms(prec ) = 0.99006E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850803 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -404042.32307356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25249874 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01056570 eigenvalues EBANDS = -2176.67621483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.43777173 eV energy without entropy = -434.44833743 energy(sigma->0) = -434.44129363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9688 total energy-change (2. order) : 0.4538470E+02 (-0.1089238E+02) number of electron 674.0000010 magnetization 67.6344127 augmentation part 199.9467787 magnetization 50.5335593 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.895537 electrons x Angstroem Tr[quadrupol] -14352.062909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023462 eV added-field ion interaction 7.576610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76812E+01 rms(broyden)= 0.76802E+01 rms(prec ) = 0.83858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7863 0.7863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.20546278 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403201.90654627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95337183 PAW double counting = 51920.77159173 -50212.63573196 entropy T*S EENTRO = -0.00302216 eigenvalues EBANDS = -2894.22621923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05307281 eV energy without entropy = -389.05005064 energy(sigma->0) = -389.05206542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11366 total energy-change (2. order) :-0.4210100E+03 (-0.4159385E+02) number of electron 674.0000008 magnetization 66.2976286 augmentation part 181.3349281 magnetization 46.8146991 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -6.715332 electrons x Angstroem Tr[quadrupol] -14361.347314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.319268 eV added-field ion interaction -297.245787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15020E+02 rms(broyden)= 0.15019E+02 rms(prec ) = 0.20480E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5291 0.9274 0.1309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1055.08725969 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -404000.61488560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.82867505 PAW double counting = 55061.57781247 -53379.02097660 entropy T*S EENTRO = -0.00087216 eigenvalues EBANDS = -2174.70808020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -810.06304687 eV energy without entropy = -810.06217470 energy(sigma->0) = -810.06275615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10002 total energy-change (2. order) : 0.3256182E+03 (-0.1062359E+02) number of electron 674.0000010 magnetization 62.9340090 augmentation part 194.9639313 magnetization 52.2513215 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.472477 electrons x Angstroem Tr[quadrupol] -14368.009624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.063430 eV added-field ion interaction 60.784057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86407E+01 rms(broyden)= 0.86404E+01 rms(prec ) = 0.97379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5967 1.3157 0.3314 0.1429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.37294146 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403813.70164554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.69344092 PAW double counting = 56758.63156995 -55098.03697189 entropy T*S EENTRO = 0.00779335 eigenvalues EBANDS = -2372.20002705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.44487832 eV energy without entropy = -484.45267167 energy(sigma->0) = -484.44747610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) : 0.6775458E+02 (-0.7394225E+01) number of electron 674.0000009 magnetization 59.7854365 augmentation part 200.3383474 magnetization 51.2346396 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.373747 electrons x Angstroem Tr[quadrupol] -14343.367519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004087 eV added-field ion interaction -12.082979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59661E+01 rms(broyden)= 0.59659E+01 rms(prec ) = 0.80841E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 1.7568 0.6469 0.3283 0.1150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.56524896 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403065.18630385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.03861229 PAW double counting = 59939.01426711 -58314.17254701 entropy T*S EENTRO = 0.00579834 eigenvalues EBANDS = -2950.74339302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69029670 eV energy without entropy = -416.69609504 energy(sigma->0) = -416.69222948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) : 0.4940026E+02 (-0.3038804E+01) number of electron 674.0000010 magnetization 57.3792027 augmentation part 200.1298488 magnetization 42.9340159 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.397061 electrons x Angstroem Tr[quadrupol] -14371.565602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057099 eV added-field ion interaction -36.829421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24774E+01 rms(broyden)= 0.24772E+01 rms(prec ) = 0.30768E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7365 1.9351 0.6584 0.6584 0.3141 0.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.76579424 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403721.42059507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.96637205 PAW double counting = 60943.20780662 -59317.28525661 entropy T*S EENTRO = -0.02524914 eigenvalues EBANDS = -2227.28693257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.29003999 eV energy without entropy = -367.26479085 energy(sigma->0) = -367.28162361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.3048346E+01 (-0.1420320E+01) number of electron 674.0000010 magnetization 56.0170480 augmentation part 201.3712844 magnetization 39.9982012 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.217962 electrons x Angstroem Tr[quadrupol] -14369.777486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001390 eV added-field ion interaction 3.794990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25918E+01 rms(broyden)= 0.25912E+01 rms(prec ) = 0.32414E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 2.1431 0.5760 0.5760 0.6097 0.3062 0.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.44591434 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403650.03147498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.10667922 PAW double counting = 61536.99510095 -59916.77972757 entropy T*S EENTRO = 0.00646764 eigenvalues EBANDS = -2333.86936598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.33838589 eV energy without entropy = -370.34485353 energy(sigma->0) = -370.34054177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) : 0.1399036E+01 (-0.3804203E+00) number of electron 674.0000010 magnetization 54.7150736 augmentation part 201.1435761 magnetization 38.5608207 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.569071 electrons x Angstroem Tr[quadrupol] -14366.001663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009474 eV added-field ion interaction 18.397680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16714E+01 rms(broyden)= 0.16713E+01 rms(prec ) = 0.19453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6970 2.0970 0.6629 0.6629 0.1166 0.5200 0.5200 0.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.04052086 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403587.17137480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.58597212 PAW double counting = 61901.35985582 -60284.39699214 entropy T*S EENTRO = -0.00765503 eigenvalues EBANDS = -2406.13769756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.93935024 eV energy without entropy = -368.93169520 energy(sigma->0) = -368.93679856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10127 total energy-change (2. order) :-0.2662952E+01 (-0.2585765E+00) number of electron 674.0000010 magnetization 53.6712850 augmentation part 201.0057768 magnetization 37.9808589 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.490368 electrons x Angstroem Tr[quadrupol] -14362.200356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007035 eV added-field ion interaction 12.927115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15025E+01 rms(broyden)= 0.15024E+01 rms(prec ) = 0.15853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 2.0202 0.7664 0.7664 0.5715 0.5715 0.1166 0.2947 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.57239539 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403524.77871148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.41598410 PAW double counting = 61801.08669095 -60182.36301586 entropy T*S EENTRO = -0.00716674 eigenvalues EBANDS = -2465.31649900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.60230216 eV energy without entropy = -371.59513542 energy(sigma->0) = -371.59991324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) :-0.3522133E+01 (-0.1250441E+00) number of electron 674.0000010 magnetization 52.4271574 augmentation part 200.7771023 magnetization 36.4735643 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.433818 electrons x Angstroem Tr[quadrupol] -14362.748969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005506 eV added-field ion interaction 24.379790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10128E+01 rms(broyden)= 0.10128E+01 rms(prec ) = 0.10386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6781 2.0132 0.9372 0.9372 0.5173 0.5173 0.5260 0.1166 0.3056 0.2326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.02659939 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403531.92077992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28211741 PAW double counting = 61616.19524948 -59994.67343668 entropy T*S EENTRO = -0.01049488 eigenvalues EBANDS = -2472.81171060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.12443532 eV energy without entropy = -375.11394044 energy(sigma->0) = -375.12093703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10316 total energy-change (2. order) :-0.3482858E+01 (-0.8799211E-01) number of electron 674.0000010 magnetization 48.2410372 augmentation part 200.6854219 magnetization 32.6802581 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.490426 electrons x Angstroem Tr[quadrupol] -14363.320608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007036 eV added-field ion interaction 34.877295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99434E+00 rms(broyden)= 0.99432E+00 rms(prec ) = 0.10398E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7249 1.9896 1.2429 1.2429 0.5784 0.5784 0.6762 0.1166 0.3089 0.3089 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.52257323 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403539.27543600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.75958478 PAW double counting = 61601.96649648 -59980.04450005 entropy T*S EENTRO = -0.00937219 eigenvalues EBANDS = -2477.31466003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.60729330 eV energy without entropy = -378.59792111 energy(sigma->0) = -378.60416924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11687 total energy-change (2. order) :-0.8316445E+01 (-0.2465600E+00) number of electron 674.0000010 magnetization 46.4538892 augmentation part 200.5511397 magnetization 31.4756941 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.651739 electrons x Angstroem Tr[quadrupol] -14361.058512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012426 eV added-field ion interaction 44.404729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81132E+00 rms(broyden)= 0.81128E+00 rms(prec ) = 0.87355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7305 2.0401 1.4900 0.9491 0.9491 0.6046 0.6046 0.4879 0.1166 0.3040 0.2867 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.04461679 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403506.06527612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.01774444 PAW double counting = 61677.98236639 -60056.84935144 entropy T*S EENTRO = -0.00109363 eigenvalues EBANDS = -2521.84076559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.92373868 eV energy without entropy = -386.92264504 energy(sigma->0) = -386.92337413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.2322609E+01 (-0.7599484E-01) number of electron 674.0000010 magnetization 44.9081413 augmentation part 200.4406415 magnetization 30.4751366 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.655335 electrons x Angstroem Tr[quadrupol] -14361.277937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012564 eV added-field ion interaction 44.649708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72788E+00 rms(broyden)= 0.72787E+00 rms(prec ) = 0.78146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7192 1.9566 1.7411 0.9949 0.9949 0.6085 0.6085 0.5176 0.1166 0.3133 0.2892 0.2892 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.28945889 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403517.62221621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.77376832 PAW double counting = 61640.52693066 -60019.00424157 entropy T*S EENTRO = -0.00792302 eigenvalues EBANDS = -2511.99014548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.24634792 eV energy without entropy = -389.23842491 energy(sigma->0) = -389.24370692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10614 total energy-change (2. order) :-0.2343241E+01 (-0.4508120E-01) number of electron 674.0000010 magnetization 42.7062795 augmentation part 200.3584746 magnetization 28.8101754 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.632289 electrons x Angstroem Tr[quadrupol] -14361.999781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011696 eV added-field ion interaction 43.079494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60128E+00 rms(broyden)= 0.60127E+00 rms(prec ) = 0.62730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7588 2.1020 2.1020 1.0768 1.0768 0.5897 0.5897 0.5787 0.5787 0.1166 0.3090 0.3090 0.2352 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.72011269 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403537.09538120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.14653387 PAW double counting = 61577.48340724 -59955.37518809 entropy T*S EENTRO = -0.01712953 eigenvalues EBANDS = -2492.23996403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.58958857 eV energy without entropy = -391.57245903 energy(sigma->0) = -391.58387872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.3169424E+01 (-0.6845848E-01) number of electron 674.0000010 magnetization 38.9787233 augmentation part 200.3045914 magnetization 26.0434859 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.569119 electrons x Angstroem Tr[quadrupol] -14362.782242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009476 eV added-field ion interaction 38.775566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57388E+00 rms(broyden)= 0.57387E+00 rms(prec ) = 0.59210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7999 2.4252 2.4252 1.2200 1.2200 0.5910 0.5910 0.7007 0.5465 0.1166 0.3517 0.3135 0.2813 0.1995 0.2167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.41840557 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403555.59320241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.96267090 PAW double counting = 61488.48050198 -59865.74418109 entropy T*S EENTRO = -0.02152203 eigenvalues EBANDS = -2471.04970564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.75901223 eV energy without entropy = -394.73749020 energy(sigma->0) = -394.75183822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12295 total energy-change (2. order) :-0.4013514E+01 (-0.1265778E+00) number of electron 674.0000010 magnetization 34.8659150 augmentation part 200.2889799 magnetization 23.3605349 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.476438 electrons x Angstroem Tr[quadrupol] -14363.699111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006641 eV added-field ion interaction 29.617968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50464E+00 rms(broyden)= 0.50463E+00 rms(prec ) = 0.51662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8350 2.7190 2.7190 1.3303 1.3303 0.5942 0.5942 0.6198 0.6198 0.5971 0.1166 0.3113 0.2937 0.2747 0.2009 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.26364176 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403578.79006632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.16769354 PAW double counting = 61384.22695401 -59760.92401742 entropy T*S EENTRO = -0.02052039 eigenvalues EBANDS = -2440.48423183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.77252616 eV energy without entropy = -398.75200576 energy(sigma->0) = -398.76568603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12327 total energy-change (2. order) :-0.3944546E+01 (-0.1198681E+00) number of electron 674.0000010 magnetization 27.6684937 augmentation part 200.1832549 magnetization 17.5178880 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.361370 electrons x Angstroem Tr[quadrupol] -14364.955424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003820 eV added-field ion interaction 21.386540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46990E+00 rms(broyden)= 0.46988E+00 rms(prec ) = 0.48886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9198 4.4265 2.2496 1.4706 1.4706 0.7885 0.7885 0.5959 0.5959 0.5635 0.1166 0.3831 0.3049 0.3049 0.2548 0.2037 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.03503433 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403605.36826258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.24026311 PAW double counting = 61329.72148719 -59706.16641899 entropy T*S EENTRO = -0.01355185 eigenvalues EBANDS = -2406.95364344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.71707176 eV energy without entropy = -402.70351991 energy(sigma->0) = -402.71255447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13427 total energy-change (2. order) :-0.5309344E+01 (-0.2653346E+00) number of electron 674.0000010 magnetization 23.5043012 augmentation part 199.9639946 magnetization 16.2055819 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.060434 electrons x Angstroem Tr[quadrupol] -14367.791771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 2.855328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56312E+00 rms(broyden)= 0.56310E+00 rms(prec ) = 0.62252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9387 5.1220 2.3311 1.5244 1.5244 0.7957 0.7957 0.5950 0.5950 0.5054 0.5054 0.1166 0.3227 0.2943 0.2842 0.2448 0.2007 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.50753579 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403657.14684213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22258642 PAW double counting = 61266.68493936 -59642.85315672 entropy T*S EENTRO = -0.02346811 eigenvalues EBANDS = -2338.20603104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.02641595 eV energy without entropy = -408.00294784 energy(sigma->0) = -408.01859325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12044 total energy-change (2. order) :-0.1928122E+01 (-0.7742712E-01) number of electron 674.0000010 magnetization 22.4967180 augmentation part 199.8817336 magnetization 17.0595374 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.180775 electrons x Angstroem Tr[quadrupol] -14370.323714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000956 eV added-field ion interaction -5.304973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55481E+00 rms(broyden)= 0.55480E+00 rms(prec ) = 0.60793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 5.1336 2.3345 1.5255 1.5255 0.7946 0.7946 0.5949 0.5949 0.5050 0.5050 0.1166 0.3226 0.2952 0.2820 0.2440 0.2007 0.2007 0.0171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.34638591 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403694.79575139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73470116 PAW double counting = 61189.42301789 -59565.16155337 entropy T*S EENTRO = -0.02719483 eigenvalues EBANDS = -2293.26216343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95453759 eV energy without entropy = -409.92734275 energy(sigma->0) = -409.94547264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) :-0.2462167E+00 (-0.6281350E-02) number of electron 674.0000010 magnetization 23.3747348 augmentation part 199.8676977 magnetization 18.4219686 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.239098 electrons x Angstroem Tr[quadrupol] -14371.038430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001672 eV added-field ion interaction -4.162988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52886E+00 rms(broyden)= 0.52885E+00 rms(prec ) = 0.57292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8781 5.0768 2.3041 1.5090 1.5090 0.5221 0.8225 0.8225 0.5941 0.5941 0.5296 0.5296 0.1166 0.3326 0.2981 0.2981 0.2495 0.2009 0.2009 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48765384 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403704.00346461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54925710 PAW double counting = 61167.24003460 -59542.87029325 entropy T*S EENTRO = -0.02685101 eigenvalues EBANDS = -2285.36511144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20075429 eV energy without entropy = -410.17390328 energy(sigma->0) = -410.19180396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) : 0.2436551E+00 (-0.2302096E-02) number of electron 674.0000010 magnetization 25.2605589 augmentation part 199.8804209 magnetization 19.8042840 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.201642 electrons x Angstroem Tr[quadrupol] -14370.553824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001189 eV added-field ion interaction -2.307590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52690E+00 rms(broyden)= 0.52690E+00 rms(prec ) = 0.57790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9207 5.2272 2.2874 1.6292 1.4912 1.4912 0.8598 0.8598 0.5925 0.5925 0.5558 0.5558 0.1166 0.3553 0.3553 0.3075 0.3075 0.2535 0.2027 0.1992 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.34353559 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403697.38822118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75673879 PAW double counting = 61184.36633138 -59560.05259865 entropy T*S EENTRO = -0.02809845 eigenvalues EBANDS = -2293.74280715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95709918 eV energy without entropy = -409.92900073 energy(sigma->0) = -409.94773303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11107 total energy-change (2. order) : 0.4075611E+00 (-0.6880958E-02) number of electron 674.0000010 magnetization 28.5750924 augmentation part 199.8977349 magnetization 21.8566567 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.154324 electrons x Angstroem Tr[quadrupol] -14369.820520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000697 eV added-field ion interaction -1.766087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46800E+00 rms(broyden)= 0.46799E+00 rms(prec ) = 0.50550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0536 6.0514 3.7237 2.1830 1.5224 1.5224 0.9079 0.9079 0.5921 0.5921 0.6849 0.6849 0.5588 0.1166 0.3670 0.3041 0.3041 0.2810 0.2511 0.2024 0.1994 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88553064 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403691.01133043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18483244 PAW double counting = 61198.47472585 -59574.02218681 entropy T*S EENTRO = -0.02662788 eigenvalues EBANDS = -2300.82250235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54953805 eV energy without entropy = -409.52291017 energy(sigma->0) = -409.54066209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13726 total energy-change (2. order) :-0.1473987E+00 (-0.2324253E-01) number of electron 674.0000010 magnetization 32.2740744 augmentation part 199.9038967 magnetization 23.6697428 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.107847 electrons x Angstroem Tr[quadrupol] -14369.263141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction -1.234200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51253E+00 rms(broyden)= 0.51251E+00 rms(prec ) = 0.52696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0959 6.1147 5.2627 2.1828 1.5286 1.5286 0.9339 0.9339 0.5925 0.5925 0.7072 0.7072 0.5522 0.1166 0.3875 0.3032 0.3023 0.3023 0.2527 0.2384 0.2027 0.1992 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41777449 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403688.08212315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38843810 PAW double counting = 61230.22865860 -59605.81044878 entropy T*S EENTRO = -0.00868341 eigenvalues EBANDS = -2304.61857310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.69693676 eV energy without entropy = -409.68825336 energy(sigma->0) = -409.69404229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12301 total energy-change (2. order) : 0.4214439E+00 (-0.1222494E-01) number of electron 674.0000010 magnetization 28.5668218 augmentation part 199.9164989 magnetization 18.8193234 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.048526 electrons x Angstroem Tr[quadrupol] -14368.081056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -0.555338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60049E+00 rms(broyden)= 0.60049E+00 rms(prec ) = 0.60723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0211 6.5877 3.8362 2.1367 1.5501 1.5501 0.9219 0.9219 0.5924 0.5924 0.7166 0.7166 0.5688 0.3182 0.1166 0.3803 0.3031 0.3037 0.3037 0.2534 0.2433 0.2026 0.1993 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09690782 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403673.38340882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.04944088 PAW double counting = 61264.62225112 -59640.30409954 entropy T*S EENTRO = -0.00938895 eigenvalues EBANDS = -2320.13521587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.27549287 eV energy without entropy = -409.26610392 energy(sigma->0) = -409.27236322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11432 total energy-change (2. order) :-0.8337080E+00 (-0.8611575E-02) number of electron 674.0000010 magnetization 21.3768531 augmentation part 199.9085172 magnetization 12.6563268 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.135309 electrons x Angstroem Tr[quadrupol] -14369.669584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction -1.144767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52807E+00 rms(broyden)= 0.52807E+00 rms(prec ) = 0.53949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0783 8.9007 1.8438 1.8438 2.0457 1.6710 1.6710 0.9397 0.9397 0.5927 0.5927 0.7170 0.7170 0.5362 0.4802 0.1166 0.3297 0.3172 0.3109 0.2718 0.2512 0.1994 0.2024 0.2194 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50701237 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403692.03606082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07835761 PAW double counting = 61236.13304733 -59611.84123503 entropy T*S EENTRO = -0.00865173 eigenvalues EBANDS = -2300.72969105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10920083 eV energy without entropy = -410.10054910 energy(sigma->0) = -410.10631692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14289 total energy-change (2. order) :-0.7994889E+00 (-0.4345028E-01) number of electron 674.0000010 magnetization 15.4197107 augmentation part 199.8821387 magnetization 9.8503251 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.341096 electrons x Angstroem Tr[quadrupol] -14372.839902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003404 eV added-field ion interaction -2.885812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57557E+00 rms(broyden)= 0.57555E+00 rms(prec ) = 0.58868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 11.6957 2.1235 2.1235 2.0507 1.7779 1.7779 0.9753 0.9753 0.5928 0.5928 0.7198 0.7198 0.5379 0.5379 0.1166 0.3397 0.3397 0.3053 0.2879 0.2616 0.2519 0.2024 0.1994 0.1692 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76309850 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403725.19119556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11157005 PAW double counting = 61190.98289477 -59566.99763352 entropy T*S EENTRO = -0.03052240 eigenvalues EBANDS = -2265.33492205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.90868971 eV energy without entropy = -410.87816731 energy(sigma->0) = -410.89851557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13158 total energy-change (2. order) :-0.1019943E+01 (-0.2178463E-01) number of electron 674.0000010 magnetization 6.9376104 augmentation part 199.8714579 magnetization 4.0512330 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.511148 electrons x Angstroem Tr[quadrupol] -14374.188749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007643 eV added-field ion interaction -27.200553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59026E+00 rms(broyden)= 0.59025E+00 rms(prec ) = 0.61479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 15.4730 2.2125 2.2125 2.0793 1.8188 1.8188 0.9963 0.9963 0.5929 0.5929 0.7005 0.7005 0.5471 0.5471 0.5040 0.1166 0.3674 0.3051 0.3001 0.3001 0.2531 0.2509 0.2025 0.1994 0.1690 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.44411854 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403739.61188074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95961083 PAW double counting = 61154.71066325 -59531.02195183 entropy T*S EENTRO = -0.01298316 eigenvalues EBANDS = -2226.18423052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.92863314 eV energy without entropy = -411.91564999 energy(sigma->0) = -411.92430542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13621 total energy-change (2. order) :-0.7686407E+00 (-0.3032795E-01) number of electron 674.0000010 magnetization 4.9839991 augmentation part 199.8823189 magnetization 3.8967221 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.733083 electrons x Angstroem Tr[quadrupol] -14377.394462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015722 eV added-field ion interaction -25.887310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35783E+00 rms(broyden)= 0.35782E+00 rms(prec ) = 0.39418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2946 15.8664 2.2118 2.2118 2.0833 1.8105 1.8105 0.9956 0.9956 0.5929 0.5929 0.6902 0.6902 0.5470 0.5470 0.4626 0.3833 0.1166 0.3073 0.2974 0.2974 0.2554 0.2486 0.2028 0.1991 0.1991 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.74928323 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403761.87653192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13562761 PAW double counting = 61096.55606279 -59473.03016271 entropy T*S EENTRO = 0.01569756 eigenvalues EBANDS = -2205.03527093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69727388 eV energy without entropy = -412.71297145 energy(sigma->0) = -412.70250641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) :-0.2078501E+00 (-0.2788652E-02) number of electron 674.0000010 magnetization 5.8335901 augmentation part 199.9032618 magnetization 5.0249999 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.725463 electrons x Angstroem Tr[quadrupol] -14377.132621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015397 eV added-field ion interaction -45.098734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27350E+00 rms(broyden)= 0.27350E+00 rms(prec ) = 0.28704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 15.7106 2.2984 2.2984 1.9909 1.8326 1.8326 0.9747 0.9747 0.6875 0.6875 0.5802 0.5802 0.5929 0.5929 0.5858 0.5858 0.1166 0.3643 0.3643 0.3037 0.3037 0.2934 0.2541 0.2493 0.2024 0.1994 0.1691 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.53818437 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403764.13958925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87333153 PAW double counting = 61085.07685289 -59461.63446896 entropy T*S EENTRO = 0.00701905 eigenvalues EBANDS = -2183.41447410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.90512398 eV energy without entropy = -412.91214303 energy(sigma->0) = -412.90746366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10344 total energy-change (2. order) :-0.1845308E+00 (-0.1267232E-02) number of electron 674.0000010 magnetization 6.3933982 augmentation part 199.9319079 magnetization 5.4991788 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.661860 electrons x Angstroem Tr[quadrupol] -14376.015358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012815 eV added-field ion interaction -51.018450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27060E+00 rms(broyden)= 0.27059E+00 rms(prec ) = 0.28947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 16.8509 2.4105 2.4105 1.9751 1.9751 1.7602 0.9781 0.9781 0.9145 0.9145 0.5930 0.5930 0.6632 0.6632 0.5992 0.5992 0.4345 0.1166 0.3614 0.3056 0.3056 0.2967 0.2540 0.2497 0.1994 0.2024 0.2098 0.1691 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.62104892 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403749.67433736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63037818 PAW double counting = 61110.26443026 -59487.09445827 entropy T*S EENTRO = 0.00959275 eigenvalues EBANDS = -2191.63432977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.08965480 eV energy without entropy = -413.09924755 energy(sigma->0) = -413.09285238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11309 total energy-change (2. order) :-0.2657877E+00 (-0.3003696E-02) number of electron 674.0000010 magnetization 3.7121757 augmentation part 199.9911393 magnetization 2.8093977 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.603036 electrons x Angstroem Tr[quadrupol] -14374.844899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010639 eV added-field ion interaction -50.082566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28574E+00 rms(broyden)= 0.28573E+00 rms(prec ) = 0.32842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 19.4376 2.1929 2.1929 2.2026 2.2026 1.6732 1.2069 1.2069 0.9383 0.9383 0.5935 0.5935 0.6188 0.6188 0.5875 0.5875 0.5322 0.1166 0.3649 0.3127 0.3084 0.3084 0.2798 0.2529 0.2492 0.2024 0.1994 0.1691 0.1868 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.55911005 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403719.75689246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21101368 PAW double counting = 61155.33143095 -59532.77355110 entropy T*S EENTRO = 0.01210414 eigenvalues EBANDS = -2221.72667827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35544253 eV energy without entropy = -413.36754667 energy(sigma->0) = -413.35947724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11334 total energy-change (2. order) :-0.2444678E+00 (-0.3164247E-02) number of electron 674.0000010 magnetization 2.3935150 augmentation part 200.0407782 magnetization 1.8876752 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.667914 electrons x Angstroem Tr[quadrupol] -14376.168388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013051 eV added-field ion interaction -33.549955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17472E+00 rms(broyden)= 0.17471E+00 rms(prec ) = 0.21811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 21.0213 2.1139 2.1139 2.2518 2.2518 1.7089 1.3746 1.3746 1.0022 1.0022 0.5936 0.5936 0.5615 0.5615 0.5984 0.5984 0.5833 0.5833 0.1166 0.3587 0.3097 0.3038 0.3038 0.2775 0.2526 0.2473 0.2024 0.1994 0.1870 0.1691 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.08930875 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403705.22271853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78317865 PAW double counting = 61154.28233306 -59532.08913240 entropy T*S EENTRO = 0.00245111 eigenvalues EBANDS = -2252.23335141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.59991029 eV energy without entropy = -413.60236140 energy(sigma->0) = -413.60072732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.2345490E+00 (-0.2396025E-02) number of electron 674.0000010 magnetization 1.7467339 augmentation part 200.0701518 magnetization 1.5185648 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.608964 electrons x Angstroem Tr[quadrupol] -14375.932901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010849 eV added-field ion interaction -37.856489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16604E+00 rms(broyden)= 0.16603E+00 rms(prec ) = 0.19468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 21.7002 2.4074 2.4074 2.0439 2.0439 1.5095 1.5095 1.5411 1.0585 1.0585 0.5931 0.5931 0.6686 0.6686 0.5939 0.5939 0.5478 0.5478 0.1166 0.3636 0.3105 0.3096 0.3096 0.2722 0.2722 0.2493 0.2493 0.2024 0.1994 0.1872 0.1691 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.78497719 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403693.65488770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43782570 PAW double counting = 61143.87558299 -59521.75936959 entropy T*S EENTRO = 0.00055433 eigenvalues EBANDS = -2259.30716274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83445933 eV energy without entropy = -413.83501366 energy(sigma->0) = -413.83464411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10990 total energy-change (2. order) :-0.1042893E+00 (-0.1663431E-02) number of electron 674.0000010 magnetization 1.4358349 augmentation part 200.1032886 magnetization 1.3412898 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.529375 electrons x Angstroem Tr[quadrupol] -14375.068896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008198 eV added-field ion interaction -36.067752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15263E+00 rms(broyden)= 0.15263E+00 rms(prec ) = 0.19839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 21.9815 2.5652 2.5652 1.9979 1.9979 1.5583 1.5262 1.5262 1.0853 1.0853 0.6859 0.6859 0.5926 0.5926 0.5884 0.5884 0.5040 0.5040 0.4399 0.4399 0.1166 0.3549 0.3100 0.3100 0.2911 0.2663 0.2523 0.2466 0.2024 0.1994 0.1871 0.1691 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.57636444 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403669.06322294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19156956 PAW double counting = 61153.00289520 -59531.12999098 entropy T*S EENTRO = -0.00083863 eigenvalues EBANDS = -2285.30354575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93874861 eV energy without entropy = -413.93790998 energy(sigma->0) = -413.93846907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10590 total energy-change (2. order) : 0.6931805E-02 (-0.7824470E-03) number of electron 674.0000010 magnetization 1.3283585 augmentation part 200.1214586 magnetization 1.2965564 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.490846 electrons x Angstroem Tr[quadrupol] -14374.327022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007048 eV added-field ion interaction -33.442663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10624E+00 rms(broyden)= 0.10623E+00 rms(prec ) = 0.13285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 22.2833 2.6937 2.6937 1.9811 1.9811 1.7218 1.5093 1.5093 1.1146 1.1146 0.7722 0.7722 0.5931 0.5931 0.6531 0.5332 0.5332 0.5444 0.5444 0.4883 0.1166 0.3560 0.3097 0.3097 0.3008 0.2867 0.2578 0.2515 0.2469 0.2024 0.1994 0.1871 0.1691 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.20260360 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403648.39895686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09822722 PAW double counting = 61158.14115579 -59536.38280559 entropy T*S EENTRO = -0.00127620 eigenvalues EBANDS = -2308.37878526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93181681 eV energy without entropy = -413.93054061 energy(sigma->0) = -413.93139141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12019 total energy-change (2. order) :-0.2834139E+00 (-0.1935343E-02) number of electron 674.0000010 magnetization 1.2883721 augmentation part 200.1485637 magnetization 1.2802403 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.402098 electrons x Angstroem Tr[quadrupol] -14372.598458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004730 eV added-field ion interaction -27.396026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57523E-01 rms(broyden)= 0.57516E-01 rms(prec ) = 0.60606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 22.5088 2.8248 2.8248 1.9830 1.9830 1.9714 1.4391 1.4391 1.0430 1.0430 0.8690 0.8690 0.7884 0.5932 0.5932 0.6088 0.6088 0.5152 0.5152 0.5517 0.1166 0.3959 0.3406 0.3149 0.3149 0.2858 0.2858 0.2526 0.2526 0.2453 0.2024 0.1994 0.1871 0.1691 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.25155862 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403604.25680798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65419523 PAW double counting = 61165.73659154 -59544.07679162 entropy T*S EENTRO = -0.00126455 eigenvalues EBANDS = -2358.31073242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21523069 eV energy without entropy = -414.21396614 energy(sigma->0) = -414.21480917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.2198266E+00 (-0.1103096E-02) number of electron 674.0000010 magnetization 0.7331309 augmentation part 200.1593615 magnetization 0.7203576 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.328196 electrons x Angstroem Tr[quadrupol] -14371.391234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003151 eV added-field ion interaction -21.381658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61301E-01 rms(broyden)= 0.61299E-01 rms(prec ) = 0.64219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 22.8495 3.0552 3.0552 2.0100 2.0100 2.1634 1.4217 1.4217 1.2876 1.0455 1.0455 0.7513 0.7513 0.5931 0.5931 0.6503 0.6503 0.5269 0.5269 0.5519 0.4699 0.1166 0.3576 0.3167 0.3167 0.3119 0.2869 0.2709 0.2504 0.2504 0.2431 0.2024 0.1994 0.1871 0.1691 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.26750542 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403573.28108527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34641371 PAW double counting = 61169.75835922 -59548.09074719 entropy T*S EENTRO = -0.00136365 eigenvalues EBANDS = -2395.22215999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43505727 eV energy without entropy = -414.43369362 energy(sigma->0) = -414.43460272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11837 total energy-change (2. order) :-0.1096278E+00 (-0.1281853E-02) number of electron 674.0000010 magnetization 0.4056654 augmentation part 200.1709569 magnetization 0.4654001 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.246975 electrons x Angstroem Tr[quadrupol] -14370.128192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001784 eV added-field ion interaction -14.616449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61317E-01 rms(broyden)= 0.61315E-01 rms(prec ) = 0.66938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 22.9550 3.1154 3.1154 2.5063 2.0193 2.0193 1.4428 1.4428 1.4476 1.0803 1.0803 0.7419 0.7419 0.5930 0.5930 0.6269 0.6269 0.5238 0.5238 0.5733 0.5733 0.1166 0.3807 0.3373 0.3142 0.3142 0.2854 0.2854 0.2539 0.2539 0.2452 0.2024 0.1994 0.2131 0.1871 0.1691 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.03408159 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403539.97719148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14076400 PAW double counting = 61173.26984078 -59551.60227740 entropy T*S EENTRO = -0.00101719 eigenvalues EBANDS = -2435.19690590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54468511 eV energy without entropy = -414.54366793 energy(sigma->0) = -414.54434605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.5473116E-01 (-0.6673215E-03) number of electron 674.0000010 magnetization 0.3060281 augmentation part 200.1789240 magnetization 0.3993333 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.190642 electrons x Angstroem Tr[quadrupol] -14369.172834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001063 eV added-field ion interaction -10.144923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52630E-01 rms(broyden)= 0.52629E-01 rms(prec ) = 0.56231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 22.8373 5.0359 2.5849 2.5849 2.0134 2.0134 1.6137 1.4273 1.4273 1.0975 1.0975 0.7759 0.7759 0.5931 0.5931 0.6851 0.6706 0.6706 0.5168 0.5168 0.5516 0.4521 0.1166 0.3534 0.3234 0.3108 0.3108 0.2856 0.2737 0.2509 0.2509 0.2441 0.2024 0.1994 0.1871 0.1691 0.1714 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.50632810 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403516.26923976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02039531 PAW double counting = 61176.92739921 -59555.26379329 entropy T*S EENTRO = -0.00144234 eigenvalues EBANDS = -2463.30708399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59941627 eV energy without entropy = -414.59797393 energy(sigma->0) = -414.59893549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11972 total energy-change (2. order) :-0.7852378E-01 (-0.1039710E-02) number of electron 674.0000010 magnetization 0.4978443 augmentation part 200.1861295 magnetization 0.5568912 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.118762 electrons x Angstroem Tr[quadrupol] -14367.747232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction -4.548184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48467E-01 rms(broyden)= 0.48465E-01 rms(prec ) = 0.51990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 22.5565 6.2661 2.6647 2.6647 2.0102 2.0102 1.7592 1.4163 1.4163 1.0644 1.0644 0.8242 0.8242 0.7733 0.7733 0.5930 0.5930 0.6318 0.5703 0.5703 0.5153 0.5153 0.4104 0.1166 0.3524 0.3113 0.3113 0.3086 0.2842 0.2734 0.2506 0.2506 0.2434 0.2024 0.1994 0.1871 0.1691 0.1714 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.10371762 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403484.51319001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87193427 PAW double counting = 61182.49825365 -59560.79944428 entropy T*S EENTRO = -0.00161172 eigenvalues EBANDS = -2500.62562007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67794005 eV energy without entropy = -414.67632834 energy(sigma->0) = -414.67740281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11504 total energy-change (2. order) :-0.4693725E-01 (-0.6532280E-03) number of electron 674.0000010 magnetization 0.3363211 augmentation part 200.1833872 magnetization 0.3086364 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.086196 electrons x Angstroem Tr[quadrupol] -14366.736164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction -2.786651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46165E-01 rms(broyden)= 0.46164E-01 rms(prec ) = 0.53045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 22.3847 8.5486 2.7955 2.7955 2.0099 2.0099 2.0227 1.3976 1.3976 1.1512 1.0899 1.0899 0.9533 0.7350 0.7350 0.5930 0.5930 0.6292 0.5133 0.5133 0.5698 0.5698 0.5345 0.1166 0.3650 0.3237 0.3237 0.3158 0.2946 0.2946 0.2702 0.2515 0.2492 0.2432 0.2024 0.1994 0.1871 0.1691 0.1714 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.86544635 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403466.59591972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81101302 PAW double counting = 61187.57124514 -59565.82544308 entropy T*S EENTRO = -0.00176646 eigenvalues EBANDS = -2520.33747303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72487731 eV energy without entropy = -414.72311085 energy(sigma->0) = -414.72428849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) :-0.1190540E+00 (-0.5161655E-03) number of electron 674.0000010 magnetization 0.1606612 augmentation part 200.1803237 magnetization 0.1207355 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.078770 electrons x Angstroem Tr[quadrupol] -14366.093008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction -2.311570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44352E-01 rms(broyden)= 0.44351E-01 rms(prec ) = 0.55037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 22.3477 9.6898 2.8697 2.8697 2.0094 2.0094 2.0827 1.3925 1.3925 1.2988 1.0611 1.0611 1.0555 0.7340 0.7340 0.5930 0.5930 0.6568 0.5905 0.5905 0.5827 0.5136 0.5136 0.1166 0.3913 0.3388 0.3388 0.3068 0.3068 0.3011 0.2808 0.2698 0.2504 0.2504 0.2433 0.2024 0.1994 0.1871 0.1691 0.1714 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.34056355 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403456.46450113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69511778 PAW double counting = 61190.66485653 -59568.91719769 entropy T*S EENTRO = -0.00175845 eigenvalues EBANDS = -2530.94903235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84393128 eV energy without entropy = -414.84217283 energy(sigma->0) = -414.84334513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10641 total energy-change (2. order) :-0.4991560E-01 (-0.1005128E-03) number of electron 674.0000010 magnetization 0.0866744 augmentation part 200.1784631 magnetization 0.0721155 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.091862 electrons x Angstroem Tr[quadrupol] -14366.091405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction -2.421666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36016E-01 rms(broyden)= 0.36016E-01 rms(prec ) = 0.46257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 22.3025 9.9906 2.8954 2.8954 2.0105 2.0105 2.0878 1.4082 1.4082 1.2557 1.2557 1.0420 1.0420 0.7374 0.7374 0.5930 0.5930 0.6940 0.6183 0.6183 0.5163 0.5163 0.5707 0.1166 0.3988 0.3695 0.3695 0.3122 0.3122 0.3111 0.2821 0.2821 0.2670 0.2520 0.2490 0.2430 0.2024 0.1994 0.1871 0.1691 0.1714 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23040180 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403457.32907269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.65730183 PAW double counting = 61189.17991325 -59567.43010343 entropy T*S EENTRO = -0.00169242 eigenvalues EBANDS = -2529.98861570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89384688 eV energy without entropy = -414.89215446 energy(sigma->0) = -414.89328274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.9031954E-02 (-0.4572322E-04) number of electron 674.0000010 magnetization 0.0857396 augmentation part 200.1755780 magnetization 0.0876058 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.106473 electrons x Angstroem Tr[quadrupol] -14366.235275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction -2.806850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25617E-01 rms(broyden)= 0.25616E-01 rms(prec ) = 0.32772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 22.3155 10.1159 2.9290 2.9290 2.0119 2.0119 2.0641 1.4270 1.4270 1.4223 1.4223 1.0639 1.0639 0.7397 0.7397 0.7218 0.7218 0.5930 0.5930 0.6043 0.6043 0.5165 0.5165 0.5608 0.4670 0.1166 0.3637 0.3336 0.3129 0.3129 0.3076 0.2866 0.2024 0.1994 0.2728 0.2430 0.2568 0.2505 0.2505 0.1871 0.1691 0.1714 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.84513273 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403461.21983776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.66410635 PAW double counting = 61187.51780042 -59565.76037046 entropy T*S EENTRO = -0.00156477 eigenvalues EBANDS = -2525.73616583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90287883 eV energy without entropy = -414.90131406 energy(sigma->0) = -414.90235724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10951 total energy-change (2. order) :-0.3058264E-02 (-0.4859206E-04) number of electron 674.0000010 magnetization 0.0151174 augmentation part 200.1714667 magnetization 0.0209309 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.124038 electrons x Angstroem Tr[quadrupol] -14366.420405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction -3.269902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16276E-01 rms(broyden)= 0.16275E-01 rms(prec ) = 0.20348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 22.4938 10.5426 3.0545 3.0545 2.0116 2.0116 2.0093 1.7228 1.7228 1.4142 1.4142 1.0498 1.0498 0.8484 0.8484 0.7497 0.7497 0.5930 0.5930 0.6126 0.6126 0.5166 0.5166 0.5373 0.5015 0.1166 0.3773 0.3417 0.3417 0.3117 0.3117 0.2996 0.2859 0.2024 0.1994 0.2718 0.2430 0.2514 0.2514 0.2493 0.1871 0.1691 0.1714 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.38196261 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403466.35399621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.68130209 PAW double counting = 61186.02163496 -59564.25267709 entropy T*S EENTRO = -0.00144176 eigenvalues EBANDS = -2520.17074217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90593710 eV energy without entropy = -414.90449533 energy(sigma->0) = -414.90545651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11624 total energy-change (2. order) :-0.3391223E-01 (-0.6369269E-04) number of electron 674.0000010 magnetization -0.0681735 augmentation part 200.1665805 magnetization -0.0514032 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.145631 electrons x Angstroem Tr[quadrupol] -14366.582461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000620 eV added-field ion interaction -3.839134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11072E-01 rms(broyden)= 0.11071E-01 rms(prec ) = 0.13803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 22.9025 10.0154 2.8256 2.5507 1.8501 1.8501 2.1828 1.2783 1.2783 1.2912 1.2039 1.2039 0.7138 0.7138 0.6884 0.6884 0.6829 0.6829 0.6060 0.6060 0.0834 0.4505 0.4505 0.3534 0.3534 0.1715 0.1692 0.1675 0.1868 0.1994 0.2024 0.3119 0.3034 0.2923 0.2888 0.2714 0.2430 0.2509 0.2509 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81256035 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403471.49493461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.66934797 PAW double counting = 61184.14651194 -59562.36781419 entropy T*S EENTRO = -0.00139351 eigenvalues EBANDS = -2514.49214776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93984933 eV energy without entropy = -414.93845582 energy(sigma->0) = -414.93938483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11710 total energy-change (2. order) :-0.1130604E-01 (-0.5305485E-04) number of electron 674.0000010 magnetization 0.0047738 augmentation part 200.1606322 magnetization 0.0337880 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.173221 electrons x Angstroem Tr[quadrupol] -14366.476475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000878 eV added-field ion interaction -12.318837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71233E-02 rms(broyden)= 0.71214E-02 rms(prec ) = 0.78637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 22.7634 10.8305 3.0103 2.8212 1.8509 1.8509 2.0123 1.6232 1.2772 1.2772 1.2515 1.2515 0.7886 0.7886 0.6988 0.6988 0.6776 0.6776 0.5955 0.5955 0.4690 0.4690 0.0849 0.3715 0.3490 0.3490 0.1675 0.1691 0.1715 0.1869 0.1994 0.2023 0.3113 0.3024 0.2857 0.2857 0.2699 0.2430 0.2470 0.2508 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.33259951 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403479.58150882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.68933573 PAW double counting = 61180.67646261 -59558.87402465 entropy T*S EENTRO = -0.00132708 eigenvalues EBANDS = -2497.98071315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95115537 eV energy without entropy = -414.94982829 energy(sigma->0) = -414.95071301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10620 total energy-change (2. order) :-0.2153409E-01 (-0.1832216E-04) number of electron 674.0000010 magnetization 0.0350325 augmentation part 200.1581356 magnetization 0.0444288 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.183550 electrons x Angstroem Tr[quadrupol] -14366.325276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000986 eV added-field ion interaction -16.339249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62403E-02 rms(broyden)= 0.62398E-02 rms(prec ) = 0.84575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 22.5980 11.3785 3.1741 2.8280 1.8611 1.8611 1.9059 1.7962 1.2820 1.2820 1.3366 1.3366 0.8515 0.8515 0.7341 0.7341 0.6639 0.6639 0.5822 0.5822 0.5789 0.0855 0.4574 0.4574 0.3580 0.3580 0.3371 0.1715 0.1691 0.1675 0.1871 0.2023 0.1994 0.3097 0.2966 0.2899 0.2429 0.2475 0.2505 0.2505 0.2705 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.31207995 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403481.37416846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67769344 PAW double counting = 61180.52854932 -59558.72226965 entropy T*S EENTRO = -0.00141068 eigenvalues EBANDS = -2492.18118385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97268945 eV energy without entropy = -414.97127877 energy(sigma->0) = -414.97221922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8964 total energy-change (2. order) :-0.7582305E-02 (-0.6513737E-05) number of electron 674.0000010 magnetization 0.0121038 augmentation part 200.1574808 magnetization 0.0127366 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.188640 electrons x Angstroem Tr[quadrupol] -14366.262233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001041 eV added-field ion interaction -18.480806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49844E-02 rms(broyden)= 0.49842E-02 rms(prec ) = 0.67029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 22.6024 11.6667 3.2728 2.8342 1.8749 1.8749 2.0802 1.5824 1.3479 1.3479 1.4033 1.4033 0.9035 0.9035 0.7440 0.7440 0.6603 0.6603 0.6123 0.6123 0.5909 0.0824 0.4558 0.4558 0.3831 0.3632 0.3527 0.1715 0.1691 0.1675 0.1871 0.1994 0.2024 0.3169 0.3052 0.3030 0.2883 0.2430 0.2463 0.2504 0.2504 0.2687 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.17046774 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403482.32880472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67333485 PAW double counting = 61180.06931090 -59558.26046319 entropy T*S EENTRO = -0.00140550 eigenvalues EBANDS = -2489.09073231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98027176 eV energy without entropy = -414.97886625 energy(sigma->0) = -414.97980326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7754 total energy-change (2. order) :-0.4570393E-02 (-0.3174395E-05) number of electron 674.0000010 magnetization -0.0224632 augmentation part 200.1578401 magnetization -0.0203975 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.193204 electrons x Angstroem Tr[quadrupol] -14366.266204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001092 eV added-field ion interaction -19.504433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29265E-02 rms(broyden)= 0.29262E-02 rms(prec ) = 0.39608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 22.7833 11.8400 3.7251 2.7794 1.8133 1.8133 2.2242 1.5798 1.5798 1.4516 1.4516 1.2191 0.9663 0.9663 0.7418 0.7418 0.8097 0.6251 0.6251 0.6261 0.6261 0.5880 0.0800 0.4568 0.4763 0.3718 0.3526 0.3477 0.1715 0.1675 0.1691 0.1871 0.1994 0.2024 0.3084 0.3036 0.2897 0.2897 0.2703 0.2589 0.2429 0.2462 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.14679008 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403483.20015570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.66932581 PAW double counting = 61179.08115756 -59557.26990546 entropy T*S EENTRO = -0.00141529 eigenvalues EBANDS = -2487.19865964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98484215 eV energy without entropy = -414.98342686 energy(sigma->0) = -414.98437039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7214 total energy-change (2. order) :-0.2274789E-02 (-0.2284457E-05) number of electron 674.0000010 magnetization -0.0197667 augmentation part 200.1585933 magnetization -0.0126843 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.197994 electrons x Angstroem Tr[quadrupol] -14366.302879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001147 eV added-field ion interaction -19.987964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34032E-02 rms(broyden)= 0.34030E-02 rms(prec ) = 0.43594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 15.2322 11.1153 4.0425 2.7104 1.8722 1.8722 2.0436 1.4177 1.4177 1.1326 1.1326 0.7893 0.7893 0.8191 0.8191 0.6321 0.6321 0.6054 0.5769 0.0856 0.4603 0.3976 0.3831 0.3643 0.1675 0.1692 0.1715 0.1866 0.2009 0.3222 0.3222 0.3062 0.2904 0.2792 0.2703 0.2407 0.2498 0.2498 0.2465 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.66320419 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403484.10272222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.66690974 PAW double counting = 61178.19502059 -59556.38273172 entropy T*S EENTRO = -0.00141259 eigenvalues EBANDS = -2485.81340541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98711694 eV energy without entropy = -414.98570434 energy(sigma->0) = -414.98664607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6588 total energy-change (2. order) :-0.7461336E-03 (-0.1072220E-05) number of electron 674.0000010 magnetization -0.0054693 augmentation part 200.1590406 magnetization 0.0014713 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.201377 electrons x Angstroem Tr[quadrupol] -14366.335395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001186 eV added-field ion interaction -20.329506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25804E-02 rms(broyden)= 0.25802E-02 rms(prec ) = 0.35071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 15.5244 11.4608 4.3077 2.6651 1.8344 1.8344 2.0381 1.4961 1.4961 1.1905 1.1905 0.7940 0.7940 0.8285 0.8285 0.6214 0.6214 0.6414 0.6414 0.5951 0.4547 0.0855 0.3809 0.3649 0.3556 0.1675 0.1692 0.1715 0.1866 0.2009 0.3230 0.3062 0.3062 0.2791 0.2410 0.2430 0.2496 0.2496 0.2479 0.2691 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.32162266 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403484.93551085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.66740135 PAW double counting = 61178.02765055 -59556.21678892 entropy T*S EENTRO = -0.00140368 eigenvalues EBANDS = -2484.63885466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98786307 eV energy without entropy = -414.98645939 energy(sigma->0) = -414.98739518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6355 total energy-change (2. order) :-0.4724920E-03 (-0.5188078E-06) number of electron 674.0000010 magnetization -0.0069620 augmentation part 200.1588041 magnetization -0.0031536 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.203202 electrons x Angstroem Tr[quadrupol] -14366.390198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001208 eV added-field ion interaction -19.907482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14149E-02 rms(broyden)= 0.14145E-02 rms(prec ) = 0.18944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 15.5288 11.5800 4.5094 2.6640 1.8237 1.8237 2.0329 1.6005 1.6005 1.2554 1.2554 0.7753 0.7753 0.8339 0.8339 0.8066 0.6305 0.6305 0.6310 0.6027 0.0886 0.4396 0.4396 0.3809 0.3638 0.1675 0.1692 0.1715 0.1866 0.2009 0.3448 0.3210 0.3066 0.3030 0.2798 0.2704 0.2704 0.2404 0.2430 0.2458 0.2486 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.74362422 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403485.59234506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.66859627 PAW double counting = 61178.10759374 -59556.29657295 entropy T*S EENTRO = -0.00139972 eigenvalues EBANDS = -2484.40585256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98833556 eV energy without entropy = -414.98693585 energy(sigma->0) = -414.98786899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6495 total energy-change (2. order) :-0.6420526E-03 (-0.5645891E-06) number of electron 674.0000010 magnetization -0.0087565 augmentation part 200.1587058 magnetization -0.0058086 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.205863 electrons x Angstroem Tr[quadrupol] -14366.455007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001240 eV added-field ion interaction -19.553944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81688E-03 rms(broyden)= 0.81624E-03 rms(prec ) = 0.97097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 15.6618 11.6110 4.7470 2.6512 1.8516 1.8516 2.0468 1.9406 1.3201 1.3201 1.3668 1.0328 0.7922 0.7922 0.8062 0.8062 0.6980 0.6360 0.6360 0.6013 0.5730 0.4675 0.0891 0.3835 0.3835 0.3642 0.1675 0.1692 0.1715 0.1866 0.2010 0.3310 0.3199 0.3032 0.3032 0.2821 0.2700 0.2700 0.2405 0.2431 0.2458 0.2485 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.09713092 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403486.47015034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.66978552 PAW double counting = 61178.09735809 -59556.28628125 entropy T*S EENTRO = -0.00140766 eigenvalues EBANDS = -2483.88343338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98897762 eV energy without entropy = -414.98756996 energy(sigma->0) = -414.98850840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5986 total energy-change (2. order) :-0.3815750E-03 (-0.4931623E-06) number of electron 674.0000010 magnetization -0.0026086 augmentation part 200.1586965 magnetization 0.0000358 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.208120 electrons x Angstroem Tr[quadrupol] -14366.515343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001267 eV added-field ion interaction -19.147323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73999E-03 rms(broyden)= 0.73932E-03 rms(prec ) = 0.79703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 15.7515 11.7068 4.8874 2.6540 1.8560 1.8560 2.1138 2.0626 1.3494 1.3494 1.1369 1.1369 1.0617 0.7819 0.7819 0.8204 0.8204 0.6370 0.6370 0.5998 0.5998 0.4741 0.0893 0.4394 0.3823 0.3653 0.3518 0.1675 0.1692 0.1715 0.1868 0.2009 0.3305 0.3073 0.3073 0.2927 0.2710 0.2710 0.2728 0.2362 0.2431 0.2451 0.2487 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.50372426 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403487.23069526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67094136 PAW double counting = 61178.09948977 -59556.28893656 entropy T*S EENTRO = -0.00140716 eigenvalues EBANDS = -2483.53049608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98935919 eV energy without entropy = -414.98795203 energy(sigma->0) = -414.98889014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4755 total energy-change (2. order) :-0.1240137E-03 (-0.2101147E-06) number of electron 674.0000010 magnetization -0.0009026 augmentation part 200.1586095 magnetization 0.0003272 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.208948 electrons x Angstroem Tr[quadrupol] -14366.559211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001277 eV added-field ion interaction -18.600163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41288E-03 rms(broyden)= 0.41170E-03 rms(prec ) = 0.50793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 12.4429 9.6449 4.5739 1.8634 1.8634 2.1296 2.1296 1.9956 1.9956 1.1280 0.8460 0.8460 1.0234 0.8103 0.7986 0.7986 0.5691 0.5691 0.5802 0.5140 0.0902 0.3953 0.3953 0.1675 0.1691 0.1714 0.1866 0.3629 0.3339 0.3208 0.3045 0.3045 0.2886 0.2719 0.2719 0.2721 0.2472 0.2472 0.2414 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.05087442 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403487.57869596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67164140 PAW double counting = 61178.20779725 -59556.39778178 entropy T*S EENTRO = -0.00140522 eigenvalues EBANDS = -2483.72993379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98948321 eV energy without entropy = -414.98807799 energy(sigma->0) = -414.98901480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6117 total energy-change (2. order) :-0.1332097E-03 (-0.3205677E-06) number of electron 674.0000010 magnetization -0.0039831 augmentation part 200.1586377 magnetization -0.0032186 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.206566 electrons x Angstroem Tr[quadrupol] -14367.100553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001248 eV added-field ion interaction -7.910760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25351E-02 rms(broyden)= 0.25348E-02 rms(prec ) = 0.37386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 12.4361 9.4769 4.6067 1.9079 1.9079 2.2467 2.2467 1.9888 1.9888 1.1875 1.1875 0.8490 0.8490 0.8377 0.8377 0.7528 0.0372 0.6228 0.5541 0.5541 0.5508 0.4463 0.3974 0.1675 0.1691 0.1714 0.1868 0.3748 0.3606 0.3254 0.3180 0.3058 0.3058 0.2878 0.2683 0.2683 0.2727 0.2474 0.2474 0.2415 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.74030641 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403487.77655110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67189770 PAW double counting = 61178.24712907 -59556.43743455 entropy T*S EENTRO = -0.00139725 eigenvalues EBANDS = -2494.22158718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98961642 eV energy without entropy = -414.98821916 energy(sigma->0) = -414.98915066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3301 total energy-change (2. order) :-0.2933526E-04 (-0.5330821E-07) number of electron 674.0000010 magnetization -0.0044639 augmentation part 200.1586888 magnetization -0.0031580 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.206242 electrons x Angstroem Tr[quadrupol] -14367.355230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001244 eV added-field ion interaction -2.975585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19734E-02 rms(broyden)= 0.19731E-02 rms(prec ) = 0.29536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 12.5010 9.3201 4.6214 1.9333 1.9333 2.3930 2.3930 1.9614 1.9614 1.2956 1.2956 0.8170 0.8170 0.8612 0.8612 0.7153 0.7153 0.6031 0.6031 0.0416 0.5952 0.4803 0.4323 0.3989 0.1675 0.1691 0.1714 0.1867 0.3694 0.3573 0.3290 0.3128 0.3042 0.3042 0.2878 0.2754 0.2682 0.2682 0.2469 0.2469 0.2413 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67548503 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403487.85278276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67186213 PAW double counting = 61178.20117342 -59556.39157948 entropy T*S EENTRO = -0.00139789 eigenvalues EBANDS = -2499.08042668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98964575 eV energy without entropy = -414.98824786 energy(sigma->0) = -414.98917979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3590 total energy-change (2. order) :-0.8859199E-05 (-0.5290972E-07) number of electron 674.0000010 magnetization -0.0044639 augmentation part 200.1586888 magnetization -0.0031580 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.206823 electrons x Angstroem Tr[quadrupol] -14367.482317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001251 eV added-field ion interaction -0.515648 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13541575 Ewald energy TEWEN = 353543.83738717 -Hartree energ DENC = -403487.88646407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67186208 PAW double counting = 61178.18249166 -59556.37285840 entropy T*S EENTRO = -0.00140217 eigenvalues EBANDS = -2501.50671996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98965461 eV energy without entropy = -414.98825244 energy(sigma->0) = -414.98918722 -------------------------------------------------------------------------------------------------------- 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 -73.8284 2 -73.8173 3 -73.8228 4 -73.8324 5 -73.8276 6 -73.8308 7 -73.8272 8 -73.8297 9 -73.8366 10 -73.8177 11 -73.8279 12 -73.8158 13 -73.8328 14 -73.8271 15 -73.8329 16 -73.8229 17 -74.3407 18 -74.3546 19 -74.3358 20 -74.3419 21 -74.3388 22 -74.3500 23 -74.3343 24 -74.3581 25 -74.3433 26 -74.3408 27 -74.3459 28 -74.3391 29 -74.3532 30 -74.3480 31 -74.3477 32 -74.3513 33 -74.3581 34 -74.3389 35 -74.3681 36 -74.3449 37 -74.3385 38 -74.3312 39 -74.3424 40 -74.3436 41 -74.3424 42 -74.3398 43 -74.3472 44 -74.3404 45 -74.3278 46 -74.3434 47 -74.3694 48 -74.3336 49 -73.8321 50 -73.8140 51 -73.8594 52 -73.8285 53 -73.8906 54 -73.7985 55 -73.8413 56 -73.8311 57 -73.8281 58 -73.8254 59 -73.8257 60 -73.8312 61 -73.8359 62 -73.8809 63 -73.8075 64 -73.8280 65 -38.3829 66 -39.0894 67 -39.2852 68 -39.9358 69 -75.3609 70 -76.2068 71 -76.4374 72 -77.0457 73 -95.2468 E-fermi : -0.1769 XC(G=0): -5.1476 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-1.8146 1.00000 250 -1.8066 1.00000 251 -1.8044 1.00000 252 -1.8030 1.00000 253 -1.7974 1.00000 254 -1.7669 1.00000 255 -1.7635 1.00000 256 -1.7453 1.00000 257 -1.7293 1.00000 258 -1.7235 1.00000 259 -1.7199 1.00000 260 -1.7172 1.00000 261 -1.7162 1.00000 262 -1.6994 1.00000 263 -1.6911 1.00000 264 -1.6865 1.00000 265 -1.6854 1.00000 266 -1.6830 1.00000 267 -1.6781 1.00000 268 -1.6434 1.00000 269 -1.5211 1.00000 270 -1.5140 1.00000 271 -1.5095 1.00000 272 -1.5038 1.00000 273 -1.5026 1.00000 274 -1.4993 1.00000 275 -1.4458 1.00000 276 -1.4437 1.00000 277 -1.4420 1.00000 278 -1.4373 1.00000 279 -1.4240 1.00000 280 -1.4039 1.00000 281 -1.3944 1.00000 282 -1.3892 1.00000 283 -1.3887 1.00000 284 -1.3779 1.00000 285 -1.3667 1.00000 286 -1.3577 1.00000 287 -1.3522 1.00000 288 -1.2537 1.00000 289 -1.2399 1.00000 290 -1.2363 1.00000 291 -1.2311 1.00000 292 -1.2261 1.00000 293 -1.2203 1.00000 294 -1.2135 1.00000 295 -1.1218 1.00000 296 -1.1177 1.00000 297 -1.1144 1.00000 298 -0.9420 1.00000 299 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71196 E6 (eV) : -19.9417 E8 (eV) : -17.7703 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389126.08918388398.46967************ -426.91106 -177.14244 12.46560 Hartree399384.39430398866.72669************ -285.04661 -161.04249 35.33722 E(xc) -2989.83752 -2990.39202 -3008.25614 -0.60965 -0.17327 -0.14914 Local ************************806582.50175 693.53965 339.00109 -53.44023 n-local 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-.164E+02 -.376E-04 0.221E-03 -.583E-02 ----------------------------------------------------------------------------------------------- -.684E+02 -.241E+02 0.749E+01 0.853E-13 0.711E-14 -.100E-10 0.684E+02 0.241E+02 -.918E+01 -.581E-03 0.969E-03 0.167E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00123 6.36631 0.02047 0.002582 -0.003928 -0.003133 9.61805 8.76688 0.01574 0.004925 -0.002164 0.006029 8.23219 6.36715 0.02176 -0.001527 -0.002279 -0.019204 6.84418 8.76717 0.02796 -0.000577 -0.002223 -0.007559 12.38598 3.96473 0.02149 0.005539 -0.001818 -0.003284 11.00329 1.56239 0.03087 0.001673 -0.000485 0.000460 9.61761 3.96477 0.02420 -0.001083 -0.002390 -0.012544 2.68836 1.56482 0.02057 -0.001423 0.005328 -0.000927 15.15940 8.76661 0.03216 0.003866 -0.002295 -0.000227 13.77126 6.36780 0.01729 0.004432 -0.002640 -0.003970 12.38653 8.76613 0.02271 0.003248 -0.000365 0.006921 5.45843 6.36696 0.01792 0.002550 -0.005506 -0.009931 8.23047 1.56237 0.02712 0.001136 0.002198 -0.002141 6.84663 3.96360 0.02148 -0.002946 0.001183 -0.004888 5.45947 1.56319 0.02585 0.002118 -0.000991 -0.005802 4.07269 3.96394 0.01727 0.003675 0.001506 -0.013212 12.38701 7.16131 2.31795 0.002614 -0.002957 -0.004595 11.00304 4.75754 2.31904 -0.002693 -0.001270 -0.012204 9.61815 7.16429 2.31512 -0.005099 0.000121 -0.005553 13.77253 4.75999 2.30705 0.008134 0.001678 0.004590 11.00304 9.56060 2.32340 -0.001894 0.000729 0.003182 4.07666 2.36090 2.31953 -0.006991 -0.003606 -0.020686 8.23468 9.56538 2.31519 -0.003424 0.002286 -0.005829 12.39208 2.35647 2.32161 0.002188 0.005065 0.002821 8.23210 4.75984 2.31346 -0.003477 0.003910 -0.007024 6.84284 7.16106 2.31499 0.004837 0.001269 -0.001058 5.45843 4.75812 2.30736 -0.001608 0.007928 -0.001408 15.15957 7.15907 2.31783 0.004199 -0.002338 -0.000681 9.61891 2.35478 2.32220 -0.000494 0.003176 -0.003266 13.77239 9.56035 2.32717 0.005668 0.000361 -0.004318 6.84538 2.35863 2.32242 -0.001140 -0.001216 -0.008499 16.54656 9.55446 2.33574 0.002028 -0.004258 0.000361 5.46137 3.15179 4.57454 -0.013694 -0.000744 -0.035117 4.06784 5.55165 4.55371 0.010089 0.006349 0.003621 2.68167 3.15117 4.57192 0.010516 0.005881 0.004655 12.38315 5.55012 4.56943 0.001620 0.001488 -0.012670 6.84560 0.75538 4.58750 0.004605 0.006277 -0.010167 11.00138 7.95621 4.58201 0.001680 0.001389 -0.014736 4.07240 0.75829 4.58250 -0.001149 -0.005386 -0.013561 13.77342 7.96175 4.57753 -0.002076 -0.008009 -0.003590 9.62161 5.55264 4.56742 -0.016443 0.003707 0.006135 8.24140 3.14980 4.57107 -0.014017 0.012860 0.011026 6.84496 5.55554 4.55677 -0.000144 -0.007745 0.025617 11.00515 3.14421 4.58027 -0.016695 0.021778 0.000563 8.23002 7.97124 4.56371 0.005420 -0.033562 0.014919 1.29935 0.75402 4.58781 0.000162 -0.003679 -0.017831 5.45873 7.94977 4.59357 0.000453 -0.014850 0.000948 9.61869 0.75103 4.59188 -0.007072 0.004737 -0.008135 6.84796 3.93542 6.84247 0.011238 0.004112 0.030084 5.45380 1.54124 6.88590 0.018657 0.026745 -0.019166 4.04819 3.93721 6.83958 0.040991 -0.014690 -0.026186 8.23055 1.54531 6.88969 -0.002628 0.020721 -0.001087 5.45418 6.34650 6.85336 -0.006290 -0.027807 0.011259 15.15288 8.75283 6.89355 0.000904 0.000395 -0.010876 13.75327 6.35754 6.84138 -0.006585 0.002757 -0.003188 12.38386 8.75351 6.88742 -0.001397 0.009031 -0.014660 2.67839 1.54401 6.88578 0.004867 -0.001636 -0.018042 12.37794 3.94838 6.87850 -0.011983 0.002504 -0.019364 10.99858 1.54699 6.89479 -0.011592 0.012622 -0.026574 9.62463 3.94687 6.87673 -0.054248 -0.004156 0.019121 9.61621 8.75696 6.88222 -0.010011 -0.016254 -0.028494 8.24501 6.36960 6.82874 -0.044178 -0.050576 0.060538 6.84596 8.75680 6.88781 0.002134 -0.017194 -0.031981 11.00167 6.35421 6.88052 -0.008332 -0.009772 -0.035441 8.35242 3.59724 9.53044 0.471222 -0.314632 3.205497 8.16157 5.36788 8.74755 0.969329 0.509659 0.362590 5.54320 4.85235 9.58649 -0.356149 0.515721 -0.177360 4.72225 6.19396 9.56606 -0.004913 -0.220908 0.035936 7.73022 5.15896 9.63061 -1.336662 0.261314 -0.127738 4.72171 5.27967 9.21294 0.359091 0.013049 0.211484 8.66383 3.33415 10.67601 -1.972988 0.134233 -1.118208 6.31533 4.58366 11.40938 -1.871868 -1.123989 0.588418 7.72948 4.46488 11.46323 3.827103 0.304254 -2.680658 ----------------------------------------------------------------------------------- total drift: -0.000103 -0.000051 -0.020990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.7016155403 eV energy without entropy= -452.7002133753 energy(sigma->0) = -452.70114815 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 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 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 7.836 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 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 7.197 7.838 44 0.366 0.273 7.198 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 0.372 0.214 7.215 7.802 50 0.375 0.214 7.204 7.793 51 0.367 0.212 7.210 7.790 52 0.375 0.215 7.202 7.792 53 0.362 0.215 7.206 7.783 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.376 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.207 7.799 61 0.376 0.215 7.202 7.793 62 0.381 0.225 7.212 7.818 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.203 7.793 65 0.868 0.420 0.208 1.496 66 1.138 0.690 0.330 2.158 67 1.132 0.626 0.336 2.094 68 1.170 0.619 0.347 2.136 69 0.151 0.629 0.000 0.780 70 0.148 0.638 0.000 0.785 71 0.154 0.616 0.000 0.770 72 0.155 0.628 0.000 0.783 73 0.533 0.666 0.090 1.289 -------------------------------------------------- tot 29.13 21.14 462.15 512.42 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): 5499.378 User time (sec): 4416.378 System time (sec): 1083.000 Elapsed time (sec): 5509.608 Maximum memory used (kb): 212364. Average memory used (kb): N/A Minor page faults: 146511 Major page faults: 0 Voluntary context switches: 3342