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 2024.09.21 09:19:40 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 2 2.77 7 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 15 2.77 11 2.77 3 2.77 1 2.77 8 2.77 4 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 10 2.77 16 2.77 1 2.77 20 2.79 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 14 2.77 5 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.80 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.78 17 2.80 28 2.80 20 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- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 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 12 2.77 16 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 22 2.80 21 2.80 31 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 2.77 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 40 2.77 38 2.77 19 2.77 36 2.77 21 2.77 28 2.77 18 2.77 20 2.77 30 2.77 1 2.80 10 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.76 41 2.76 25 2.77 29 2.77 19 2.77 20 2.77 24 2.77 17 2.77 44 2.77 7 2.80 5 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 23 2.77 18 2.77 26 2.77 25 2.77 3 2.80 1 2.80 2 2.81 20 0.994 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 23 2.77 30 2.77 17 2.77 38 2.77 19 2.77 22 2.77 31 2.77 37 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.75 27 2.77 35 2.77 31 2.77 39 2.77 21 2.77 23 2.77 24 2.77 20 2.77 15 2.80 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 21 2.77 39 2.77 24 2.77 22 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.79 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 20 2.77 46 2.77 23 2.77 22 2.77 18 2.77 29 2.78 32 2.78 6 2.80 8 2.80 5 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 29 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.77 7 2.80 14 2.80 3 2.80 26 0.245 0.746 0.080- 43 2.75 45 2.76 47 2.77 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 3 2.79 12 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 20 2.77 26 2.77 28 2.77 33 2.77 25 2.77 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 40 2.77 32 2.77 20 2.77 47 2.77 26 2.77 27 2.77 17 2.77 30 2.77 9 2.79 12 2.80 10 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 18 2.77 30 2.77 31 2.77 32 2.77 48 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 31 2.77 21 2.77 29 2.77 48 2.77 32 2.77 17 2.77 28 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 25 2.77 29 2.77 27 2.77 37 2.77 21 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.996 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 6 2.80 4 2.80 33 0.328 0.328 0.157- 49 2.75 22 2.75 31 2.76 37 2.77 39 2.77 27 2.77 35 2.78 43 2.78 34 2.78 42 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 40 2.78 33 2.78 47 2.78 53 2.78 43 2.78 51 2.80 55 2.80 35 0.078 0.329 0.158- 51 2.76 24 2.76 44 2.76 46 2.77 22 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 20 2.77 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77 34 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 42 2.77 31 2.77 48 2.77 21 2.77 39 2.77 38 2.77 50 2.80 56 2.80 52 2.80 38 0.578 0.829 0.158- 19 2.77 17 2.77 21 2.77 36 2.77 40 2.77 45 2.77 39 2.77 41 2.77 37 2.77 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 45 2.76 21 2.77 22 2.77 33 2.77 23 2.77 38 2.77 35 2.77 46 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.158- 18 2.76 36 2.76 25 2.76 62 2.77 42 2.77 43 2.77 19 2.77 44 2.77 38 2.77 45 2.79 60 2.80 64 2.81 42 0.580 0.328 0.158- 29 2.75 49 2.76 48 2.76 44 2.76 31 2.76 37 2.77 41 2.77 25 2.77 33 2.78 43 2.78 60 2.79 52 2.82 43 0.329 0.579 0.157- 25 2.75 26 2.75 27 2.76 41 2.77 53 2.78 33 2.78 47 2.78 34 2.78 45 2.78 42 2.78 49 2.78 62 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 42 2.76 35 2.76 48 2.77 36 2.77 41 2.77 18 2.77 60 2.78 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 19 2.76 39 2.76 26 2.76 46 2.76 62 2.77 38 2.77 47 2.77 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 24 2.77 47 2.77 48 2.77 39 2.77 23 2.78 57 2.80 63 2.80 59 2.80 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.77 46 2.77 26 2.77 45 2.77 28 2.77 40 2.77 43 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 42 2.76 32 2.77 44 2.77 40 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 33 2.75 42 2.76 52 2.77 50 2.77 43 2.78 60 2.79 53 2.79 51 2.79 62 2.83 50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80 33 2.82 51 0.160 0.411 0.236- 35 2.76 58 2.76 57 2.76 50 2.79 33 2.79 55 2.79 49 2.79 34 2.80 53 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 49 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 68 2.74 47 2.75 63 2.77 54 2.77 43 2.78 34 2.78 62 2.79 49 2.79 55 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.78 58 2.78 51 2.79 53 2.80 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.162 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.237- 60 2.75 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79 41 2.80 62 2.80 61 0.412 0.912 0.237- 62 2.74 50 2.75 56 2.76 57 2.76 63 2.77 64 2.78 38 2.80 39 2.80 45 2.81 62 0.412 0.665 0.235- 66 2.20 61 2.74 64 2.75 63 2.76 41 2.77 45 2.77 53 2.79 43 2.80 60 2.80 49 2.83 63 0.162 0.913 0.237- 57 2.75 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 62 2.75 55 2.75 60 2.77 58 2.77 56 2.77 61 2.78 41 2.81 36 2.81 38 2.81 65 0.539 0.407 0.332- 69 1.10 71 1.38 66 1.77 73 1.87 66 0.458 0.572 0.304- 69 1.01 65 1.77 62 2.20 67 0.251 0.498 0.327- 70 0.97 68 1.57 68 0.109 0.638 0.326- 70 0.98 67 1.57 53 2.74 69 0.444 0.497 0.319- 66 1.01 65 1.10 70 0.155 0.539 0.317- 67 0.97 68 0.98 71 0.589 0.346 0.374- 65 1.38 72 0.344 0.464 0.400- 73 0.463 0.485 0.389- 65 1.87 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660813070 0.663029980 0.000896810 0.411041160 0.912984170 0.000689620 0.411070430 0.663124110 0.000985280 0.160940380 0.913006620 0.000986900 0.910928260 0.412968150 0.001004630 0.911184520 0.162836260 0.001195340 0.660994570 0.413029510 0.000981980 0.161042050 0.163102780 0.000914780 0.910962280 0.913035070 0.001166060 0.910718050 0.663089620 0.000853870 0.660861550 0.912999930 0.000900380 0.161055060 0.663037600 0.000911770 0.661013520 0.162894080 0.001057660 0.411207150 0.412859560 0.001018530 0.410983760 0.162839360 0.000991400 0.161026850 0.412829480 0.000895650 0.744350790 0.745987450 0.079855940 0.744473080 0.495817340 0.079952430 0.494618520 0.746058410 0.079928560 0.994496810 0.495879580 0.079769290 0.494596980 0.995941020 0.079960860 0.244861290 0.246076670 0.080068620 0.244688200 0.996154560 0.079721290 0.994827050 0.246025020 0.080117620 0.494761590 0.495720580 0.079959850 0.244579960 0.745836060 0.079880230 0.244619270 0.495753140 0.079663330 0.994539120 0.745811670 0.079846810 0.744589240 0.245886460 0.080079090 0.744313670 0.996138520 0.080098940 0.494647130 0.245908690 0.080083280 0.994668760 0.995670230 0.080286720 0.328374230 0.328397670 0.157439970 0.077698910 0.578742240 0.156855100 0.077904770 0.328500240 0.157694210 0.827629920 0.578465600 0.157415380 0.578108200 0.078988300 0.157904800 0.578123840 0.828770440 0.157678110 0.328153900 0.078751450 0.157683120 0.827666070 0.829592300 0.157479940 0.578764590 0.578243900 0.157533580 0.579521860 0.327935560 0.157595590 0.328537060 0.578811350 0.156884680 0.828730960 0.328088900 0.157708780 0.327408940 0.830286990 0.157142810 0.078009770 0.078904690 0.157774440 0.077932630 0.829219880 0.157721850 0.828166430 0.078858990 0.157988900 0.412372220 0.410015760 0.234721310 0.412017470 0.160379180 0.237064370 0.160014390 0.410765580 0.235536590 0.662265740 0.160895620 0.237258560 0.161397030 0.662906300 0.234829780 0.911006730 0.912040100 0.237158660 0.909016800 0.662840450 0.235505970 0.661135980 0.911907320 0.236961450 0.161557660 0.160849410 0.236939770 0.910929640 0.411507440 0.236971450 0.911754750 0.161274020 0.237145160 0.663691000 0.410812790 0.236361830 0.411676120 0.912222260 0.236919320 0.412098690 0.664998840 0.235166030 0.161547210 0.912551270 0.237040810 0.661584550 0.661536540 0.237061070 0.539414410 0.407380870 0.331960400 0.457980100 0.572309730 0.304467160 0.251481600 0.497708300 0.327023820 0.108831400 0.637589180 0.325553720 0.443838000 0.496792190 0.318583320 0.155343620 0.538779350 0.316825160 0.588627280 0.345731240 0.374158900 0.343793360 0.464473980 0.400034270 0.462582200 0.485161480 0.389307710 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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) 0.66081307 0.66302998 0.00089681 0.41104116 0.91298417 0.00068962 0.41107043 0.66312411 0.00098528 0.16094038 0.91300662 0.00098690 0.91092826 0.41296815 0.00100463 0.91118452 0.16283626 0.00119534 0.66099457 0.41302951 0.00098198 0.16104205 0.16310278 0.00091478 0.91096228 0.91303507 0.00116606 0.91071805 0.66308962 0.00085387 0.66086155 0.91299993 0.00090038 0.16105506 0.66303760 0.00091177 0.66101352 0.16289408 0.00105766 0.41120715 0.41285956 0.00101853 0.41098376 0.16283936 0.00099140 0.16102685 0.41282948 0.00089565 0.74435079 0.74598745 0.07985594 0.74447308 0.49581734 0.07995243 0.49461852 0.74605841 0.07992856 0.99449681 0.49587958 0.07976929 0.49459698 0.99594102 0.07996086 0.24486129 0.24607667 0.08006862 0.24468820 0.99615456 0.07972129 0.99482705 0.24602502 0.08011762 0.49476159 0.49572058 0.07995985 0.24457996 0.74583606 0.07988023 0.24461927 0.49575314 0.07966333 0.99453912 0.74581167 0.07984681 0.74458924 0.24588646 0.08007909 0.74431367 0.99613852 0.08009894 0.49464713 0.24590869 0.08008328 0.99466876 0.99567023 0.08028672 0.32837423 0.32839767 0.15743997 0.07769891 0.57874224 0.15685510 0.07790477 0.32850024 0.15769421 0.82762992 0.57846560 0.15741538 0.57810820 0.07898830 0.15790480 0.57812384 0.82877044 0.15767811 0.32815390 0.07875145 0.15768312 0.82766607 0.82959230 0.15747994 0.57876459 0.57824390 0.15753358 0.57952186 0.32793556 0.15759559 0.32853706 0.57881135 0.15688468 0.82873096 0.32808890 0.15770878 0.32740894 0.83028699 0.15714281 0.07800977 0.07890469 0.15777444 0.07793263 0.82921988 0.15772185 0.82816643 0.07885899 0.15798890 0.41237222 0.41001576 0.23472131 0.41201747 0.16037918 0.23706437 0.16001439 0.41076558 0.23553659 0.66226574 0.16089562 0.23725856 0.16139703 0.66290630 0.23482978 0.91100673 0.91204010 0.23715866 0.90901680 0.66284045 0.23550597 0.66113598 0.91190732 0.23696145 0.16155766 0.16084941 0.23693977 0.91092964 0.41150744 0.23697145 0.91175475 0.16127402 0.23714516 0.66369100 0.41081279 0.23636183 0.41167612 0.91222226 0.23691932 0.41209869 0.66499884 0.23516603 0.16154721 0.91255127 0.23704081 0.66158455 0.66153654 0.23706107 0.53941441 0.40738087 0.33196040 0.45798010 0.57230973 0.30446716 0.25148160 0.49770830 0.32702382 0.10883140 0.63758918 0.32555372 0.44383800 0.49679219 0.31858332 0.15534362 0.53877935 0.31682516 0.58862728 0.34573124 0.37415890 0.34379336 0.46447398 0.40003427 0.46258220 0.48516148 0.38930771 position of ions in cartesian coordinates (Angst): 11.00184086 6.36610651 0.02605449 9.61825327 8.76605078 0.02003512 8.23349122 6.36701031 0.02862476 6.84553561 8.76626633 0.02867183 12.38863767 3.96512874 0.02918692 11.00488537 1.56347828 0.03472751 9.61798822 3.96571789 0.02852889 2.68960894 1.56603729 0.02657657 15.16111044 8.76653950 0.03387686 13.77284277 6.36667915 0.02480698 12.38807409 8.76620210 0.02615821 5.46111648 6.36617968 0.02648912 8.23158526 1.56403344 0.03072757 6.84767819 3.96408611 0.02959075 5.45922720 1.56350805 0.02880256 4.07378770 3.96379730 0.02602079 12.38788566 7.16262568 2.32000766 11.00243617 4.76060826 2.32281092 9.61952255 7.16330701 2.32211744 13.77476906 4.76120586 2.31749026 11.00449530 9.56256400 2.32305583 4.07886594 2.36271411 2.32618652 8.23496562 9.56461431 2.31609575 12.39337433 2.36221819 2.32761009 8.23337369 4.75967921 2.32302649 6.84613768 7.16117211 2.32071334 5.46025153 4.75999184 2.31441187 15.16072400 7.16093793 2.31974241 9.61824488 2.36088781 2.32649070 13.77417387 9.56446030 2.32706739 6.84728516 2.36110125 2.32661243 16.54723955 9.55996400 2.33252285 5.46110777 3.15312220 4.57401085 4.06966821 5.55681471 4.55701896 2.68474673 3.15410702 4.58139713 12.38254410 5.55415854 4.57329645 6.84729491 0.75840904 4.58751528 11.00384754 7.95746958 4.58092939 4.07476384 0.75613492 4.58107494 13.77505300 7.96536070 4.57517207 9.62217031 5.55202988 4.57673044 8.24299451 3.14868523 4.57853198 6.85106857 5.55747827 4.55787833 11.00680069 3.15015753 4.58182042 8.23260366 7.97203079 4.56537763 1.30229059 0.75760626 4.58372801 5.46076952 7.96178489 4.58220014 9.61894845 0.75716747 4.58995859 6.84483074 3.93678126 6.81922016 5.45704996 1.53988654 6.88729171 4.05112154 3.94398068 6.84290601 8.23439013 1.54484516 6.89293339 5.46418001 6.36491900 6.82237148 15.15608769 8.75698625 6.89003106 13.75259992 6.36428673 6.84201643 12.38505984 8.75571136 6.88430163 2.68283401 1.54440147 6.88367177 12.38055560 3.95110368 6.88459215 11.00254725 1.54847838 6.88963885 9.63559499 3.94443397 6.86688122 9.62106939 8.75873527 6.88307765 8.25528391 6.38501059 6.83214035 6.84973926 8.76189427 6.88660723 11.00211538 6.35176720 6.88719583 8.23872831 3.91148227 9.64425025 8.25014909 5.49505273 8.84550532 5.54717182 4.77876438 9.50083069 4.74104600 6.12183575 9.45812074 7.67472941 4.76996832 9.25561381 4.70897502 5.17310956 9.20453502 8.44259483 3.31955110 10.87021845 6.38639022 4.45966384 11.62196035 7.81807021 4.65829563 11.31032792 -------------------------------------------------------------------------------------------------------- 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 4628 (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) : 0.4228569E+04 (-0.2538622E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14433.993340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737883 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404784.42824249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05783589 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00463897 eigenvalues EBANDS = 2475.68173159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.56947557 eV energy without entropy = 4228.56483660 energy(sigma->0) = 4228.56792925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4331328E+04 (-0.3928272E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14433.993340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737883 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404784.42824249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05783589 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00066291 eigenvalues EBANDS = -1855.64277706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.75900915 eV energy without entropy = -102.75967206 energy(sigma->0) = -102.75923012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3230222E+03 (-0.3022212E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14433.993340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737883 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404784.42824249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05783589 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01026734 eigenvalues EBANDS = -2178.67461729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.78124495 eV energy without entropy = -425.79151229 energy(sigma->0) = -425.78466739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8654340E+01 (-0.8543396E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14433.993340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737883 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404784.42824249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05783589 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01120099 eigenvalues EBANDS = -2187.32989068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.43558469 eV energy without entropy = -434.44678568 energy(sigma->0) = -434.43931835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.3030113E+00 (-0.3021348E+00) number of electron 674.0000008 magnetization 69.8721104 augmentation part 188.3121599 magnetization 53.6378788 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14433.993340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98438E+01 rms(broyden)= 0.98434E+01 rms(prec ) = 0.99201E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737883 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404784.42824249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05783589 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01127931 eigenvalues EBANDS = -2187.63298027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.73859596 eV energy without entropy = -434.74987527 energy(sigma->0) = -434.74235573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9696 total energy-change (2. order) : 0.4709937E+02 (-0.1102019E+02) number of electron 674.0000009 magnetization 67.3468323 augmentation part 199.5017083 magnetization 49.9715556 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.817827 electrons x Angstroem Tr[quadrupol] -14420.715668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019567 eV added-field ion interaction 6.902242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73336E+01 rms(broyden)= 0.73329E+01 rms(prec ) = 0.78954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 0.8548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.53496728 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -403945.92335323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54434351 PAW double counting = 51968.69810171 -50260.64874856 entropy T*S EENTRO = 0.00250019 eigenvalues EBANDS = -2900.59124983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.63922985 eV energy without entropy = -387.64173004 energy(sigma->0) = -387.64006325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11269 total energy-change (2. order) :-0.4095534E+03 (-0.4261295E+02) number of electron 674.0000008 magnetization 65.9624177 augmentation part 181.8336775 magnetization 45.7734528 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.526261 electrons x Angstroem Tr[quadrupol] -14438.749527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.246055 eV added-field ion interaction -132.967846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15443E+02 rms(broyden)= 0.15443E+02 rms(prec ) = 0.20488E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5642 0.9978 0.1306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1219.43839158 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404757.75415629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.51824528 PAW double counting = 55578.67430068 -53901.28395588 entropy T*S EENTRO = -0.01162020 eigenvalues EBANDS = -2316.51806566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -797.19265141 eV energy without entropy = -797.18103120 energy(sigma->0) = -797.18877801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9921 total energy-change (2. order) : 0.3081516E+03 (-0.9549077E+01) number of electron 674.0000009 magnetization 62.9320616 augmentation part 195.1326804 magnetization 51.8248313 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.125997 electrons x Angstroem Tr[quadrupol] -14439.192002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037092 eV added-field ion interaction 29.660504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88800E+01 rms(broyden)= 0.88797E+01 rms(prec ) = 0.99665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6093 1.3444 0.3275 0.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.27570453 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404596.38352358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.17415913 PAW double counting = 57428.76623239 -55774.19605735 entropy T*S EENTRO = 0.00600655 eigenvalues EBANDS = -2310.42775765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -489.04102692 eV energy without entropy = -489.04703346 energy(sigma->0) = -489.04302910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) : 0.5516171E+02 (-0.6964074E+01) number of electron 674.0000009 magnetization 60.2683201 augmentation part 199.5484700 magnetization 50.0683892 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.138991 electrons x Angstroem Tr[quadrupol] -14418.659071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037953 eV added-field ion interaction -23.206127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64452E+01 rms(broyden)= 0.64450E+01 rms(prec ) = 0.89304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7021 1.6940 0.6573 0.3386 0.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.40821219 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -403924.58719172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.05043384 PAW double counting = 60283.91090688 -58660.93302709 entropy T*S EENTRO = 0.00896924 eigenvalues EBANDS = -2848.48183384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.87932142 eV energy without entropy = -433.88829066 energy(sigma->0) = -433.88231117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) : 0.6698347E+02 (-0.3193908E+01) number of electron 674.0000009 magnetization 58.0853315 augmentation part 200.1316733 magnetization 41.5743168 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.117084 electrons x Angstroem Tr[quadrupol] -14444.487282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036507 eV added-field ion interaction -29.425714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21956E+01 rms(broyden)= 0.21952E+01 rms(prec ) = 0.23008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7169 1.9574 0.5904 0.5904 0.3275 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.19007158 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404540.94553566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.59484464 PAW double counting = 60755.56535221 -59128.71218197 entropy T*S EENTRO = -0.01097630 eigenvalues EBANDS = -2167.32163739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.89585381 eV energy without entropy = -366.88487752 energy(sigma->0) = -366.89219505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10135 total energy-change (2. order) :-0.4345861E+01 (-0.1318504E+01) number of electron 674.0000009 magnetization 56.8060235 augmentation part 201.3025158 magnetization 41.6803033 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.286168 electrons x Angstroem Tr[quadrupol] -14438.262139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002396 eV added-field ion interaction -9.245756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22833E+01 rms(broyden)= 0.22828E+01 rms(prec ) = 0.24321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6846 2.0775 0.5299 0.5299 0.1190 0.5419 0.3096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.40414084 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404376.20632368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.78407888 PAW double counting = 61533.19130875 -59913.75149103 entropy T*S EENTRO = 0.00026170 eigenvalues EBANDS = -2346.40789927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.24171472 eV energy without entropy = -371.24197642 energy(sigma->0) = -371.24180196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) : 0.2528612E+00 (-0.3712039E+00) number of electron 674.0000009 magnetization 54.8720376 augmentation part 201.2579155 magnetization 37.3914814 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.246227 electrons x Angstroem Tr[quadrupol] -14438.697302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001774 eV added-field ion interaction 10.893894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17922E+01 rms(broyden)= 0.17921E+01 rms(prec ) = 0.22260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6939 2.1735 0.6562 0.6562 0.6638 0.1190 0.3129 0.2757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.54441246 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404382.97492572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.17407677 PAW double counting = 61776.16446286 -60157.99026722 entropy T*S EENTRO = 0.00227261 eigenvalues EBANDS = -2358.65309440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.98885356 eV energy without entropy = -370.99112617 energy(sigma->0) = -370.98961110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) :-0.4489635E+01 (-0.2608854E+00) number of electron 674.0000009 magnetization 53.3140064 augmentation part 200.8739994 magnetization 37.7562462 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.325763 electrons x Angstroem Tr[quadrupol] -14435.294979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003105 eV added-field ion interaction 12.468946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14786E+01 rms(broyden)= 0.14786E+01 rms(prec ) = 0.15895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6837 2.0788 0.8059 0.8059 0.5483 0.5483 0.1190 0.2815 0.2815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.11813369 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404344.81307562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.49270267 PAW double counting = 62044.52873721 -60427.94528114 entropy T*S EENTRO = -0.00909296 eigenvalues EBANDS = -2397.59482194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.47848901 eV energy without entropy = -375.46939605 energy(sigma->0) = -375.47545802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) :-0.3747139E+01 (-0.1726656E+00) number of electron 674.0000009 magnetization 52.2098045 augmentation part 200.6759967 magnetization 36.1203543 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.222353 electrons x Angstroem Tr[quadrupol] -14433.061773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001446 eV added-field ion interaction 7.183954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13797E+01 rms(broyden)= 0.13797E+01 rms(prec ) = 0.16133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6536 1.9333 0.9791 0.9791 0.5445 0.5445 0.1190 0.2660 0.2660 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.83480039 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404319.89786842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.16062226 PAW double counting = 61943.23534116 -60324.55374517 entropy T*S EENTRO = -0.00460955 eigenvalues EBANDS = -2420.74437785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.22562810 eV energy without entropy = -379.22101855 energy(sigma->0) = -379.22409159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10214 total energy-change (2. order) :-0.2615751E+01 (-0.1084340E+00) number of electron 674.0000009 magnetization 49.7987821 augmentation part 200.5222735 magnetization 33.7489585 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.147034 electrons x Angstroem Tr[quadrupol] -14433.306111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction 3.434397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11414E+01 rms(broyden)= 0.11414E+01 rms(prec ) = 0.13461E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6845 1.6601 1.3357 1.3357 0.5208 0.5208 0.4906 0.1190 0.3260 0.3260 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.08605705 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404330.39968424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.49043184 PAW double counting = 61745.69785031 -60124.20256324 entropy T*S EENTRO = -0.00256322 eigenvalues EBANDS = -2410.25511670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.84137913 eV energy without entropy = -381.83881591 energy(sigma->0) = -381.84052472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11305 total energy-change (2. order) :-0.6083400E+01 (-0.2184229E+00) number of electron 674.0000009 magnetization 47.5021999 augmentation part 200.2690273 magnetization 32.4620508 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.303836 electrons x Angstroem Tr[quadrupol] -14433.182320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002701 eV added-field ion interaction 4.377367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10373E+01 rms(broyden)= 0.10373E+01 rms(prec ) = 0.11263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 1.8886 1.8886 1.0293 0.5660 0.5660 0.6738 0.1190 0.3185 0.3185 0.2788 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.02695849 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404342.46980212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.37044230 PAW double counting = 61703.25620307 -60080.75074241 entropy T*S EENTRO = 0.00012803 eigenvalues EBANDS = -2402.10217511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.92477867 eV energy without entropy = -387.92490669 energy(sigma->0) = -387.92482134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.3433708E+01 (-0.9454677E-01) number of electron 674.0000009 magnetization 46.1512618 augmentation part 200.2199354 magnetization 31.5090302 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.419858 electrons x Angstroem Tr[quadrupol] -14433.100635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005157 eV added-field ion interaction 19.828651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70341E+00 rms(broyden)= 0.70339E+00 rms(prec ) = 0.74409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7074 1.9711 1.9711 0.8429 0.8429 0.5924 0.5924 0.4519 0.1190 0.3111 0.2954 0.2954 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.47578672 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404331.63935726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.56550776 PAW double counting = 61744.64561842 -60122.72834770 entropy T*S EENTRO = -0.00005832 eigenvalues EBANDS = -2428.42184516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.35848646 eV energy without entropy = -391.35842814 energy(sigma->0) = -391.35846702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.2153484E+01 (-0.2487047E-01) number of electron 674.0000009 magnetization 44.0385400 augmentation part 200.2636783 magnetization 29.8233839 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.431937 electrons x Angstroem Tr[quadrupol] -14432.789839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005458 eV added-field ion interaction 24.265307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68114E+00 rms(broyden)= 0.68114E+00 rms(prec ) = 0.72944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7235 2.0621 2.0621 0.8658 0.8658 0.5953 0.5953 0.5790 0.5790 0.1190 0.3156 0.3156 0.2455 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.91214175 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404317.57812642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.85681578 PAW double counting = 61719.24189903 -60097.44045986 entropy T*S EENTRO = -0.00439086 eigenvalues EBANDS = -2447.24405897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.51197047 eV energy without entropy = -393.50757961 energy(sigma->0) = -393.51050685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11110 total energy-change (2. order) :-0.2367947E+01 (-0.4410301E-01) number of electron 674.0000009 magnetization 39.9575804 augmentation part 200.3148759 magnetization 26.5323120 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.440537 electrons x Angstroem Tr[quadrupol] -14432.409684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005678 eV added-field ion interaction 27.377276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69282E+00 rms(broyden)= 0.69282E+00 rms(prec ) = 0.75078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7773 2.5771 1.9750 1.2180 1.2180 0.5676 0.5676 0.6436 0.6436 0.1190 0.3156 0.3156 0.2635 0.2543 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.02389056 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404305.51895657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.24584587 PAW double counting = 61677.28793780 -60055.44828695 entropy T*S EENTRO = -0.01203117 eigenvalues EBANDS = -2463.20252653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.87991791 eV energy without entropy = -395.86788674 energy(sigma->0) = -395.87590752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12497 total energy-change (2. order) :-0.3815029E+01 (-0.1341165E+00) number of electron 674.0000009 magnetization 36.4802212 augmentation part 200.3277847 magnetization 24.5392996 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.477355 electrons x Angstroem Tr[quadrupol] -14432.174734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006666 eV added-field ion interaction 28.241048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64939E+00 rms(broyden)= 0.64938E+00 rms(prec ) = 0.68957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8012 3.0848 1.9676 1.3774 1.3774 0.5722 0.5722 0.6470 0.6470 0.1190 0.3490 0.3076 0.3076 0.2689 0.2045 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.88667453 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404299.98713138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.72087071 PAW double counting = 61600.46287439 -59978.24324310 entropy T*S EENTRO = -0.01381577 eigenvalues EBANDS = -2471.26538544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.69494697 eV energy without entropy = -399.68113120 energy(sigma->0) = -399.69034171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12044 total energy-change (2. order) :-0.3181186E+01 (-0.8697317E-01) number of electron 674.0000009 magnetization 31.0799845 augmentation part 200.2456192 magnetization 20.2437929 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.480973 electrons x Angstroem Tr[quadrupol] -14432.251598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006768 eV added-field ion interaction 24.149982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49558E+00 rms(broyden)= 0.49557E+00 rms(prec ) = 0.50728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 4.1049 2.2054 1.5503 1.5503 0.6889 0.6889 0.5809 0.5809 0.5301 0.1190 0.3346 0.3118 0.3118 0.2518 0.2056 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.79550662 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404306.30007490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.36122909 PAW double counting = 61528.92900450 -59906.11810173 entropy T*S EENTRO = -0.01462827 eigenvalues EBANDS = -2462.27327766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.87613326 eV energy without entropy = -402.86150499 energy(sigma->0) = -402.87125717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12939 total energy-change (2. order) :-0.5018502E+01 (-0.1673365E+00) number of electron 674.0000009 magnetization 26.7835221 augmentation part 200.0311603 magnetization 17.8734421 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.379600 electrons x Angstroem Tr[quadrupol] -14433.251521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004216 eV added-field ion interaction 17.927389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43211E+00 rms(broyden)= 0.43210E+00 rms(prec ) = 0.44129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 5.2450 2.2597 1.6093 1.6093 0.7286 0.7286 0.5792 0.5792 0.5039 0.5039 0.1190 0.3110 0.3110 0.2974 0.2572 0.2050 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.57546582 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404327.82188856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36410847 PAW double counting = 61393.28543158 -59769.34899296 entropy T*S EENTRO = -0.01651554 eigenvalues EBANDS = -2436.67645326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.89463538 eV energy without entropy = -407.87811983 energy(sigma->0) = -407.88913020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12328 total energy-change (2. order) :-0.2700529E+01 (-0.8903530E-01) number of electron 674.0000009 magnetization 23.9916628 augmentation part 199.9354778 magnetization 16.9226092 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.262464 electrons x Angstroem Tr[quadrupol] -14434.148726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002015 eV added-field ion interaction 10.829209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45384E+00 rms(broyden)= 0.45383E+00 rms(prec ) = 0.46538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9304 5.5731 2.2805 1.6369 1.6369 0.7519 0.7519 0.5765 0.5765 0.5358 0.5358 0.1190 0.3092 0.3092 0.2997 0.2607 0.2034 0.2034 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.47948639 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404341.40924410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13153181 PAW double counting = 61310.19070952 -59685.92263852 entropy T*S EENTRO = -0.02752780 eigenvalues EBANDS = -2416.78169059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59516420 eV energy without entropy = -410.56763640 energy(sigma->0) = -410.58598827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11438 total energy-change (2. order) :-0.1134424E+01 (-0.3317238E-01) number of electron 674.0000009 magnetization 23.8644045 augmentation part 199.9151057 magnetization 18.2073111 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.152335 electrons x Angstroem Tr[quadrupol] -14434.994927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000679 eV added-field ion interaction 4.921766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48680E+00 rms(broyden)= 0.48680E+00 rms(prec ) = 0.49886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8944 5.4815 2.2519 1.6183 1.6183 0.7617 0.7617 0.5771 0.5771 0.5533 0.5533 0.3043 0.1190 0.3098 0.3098 0.3098 0.2585 0.2231 0.2062 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.57337951 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404350.39615640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13720037 PAW double counting = 61274.00145120 -59649.85841170 entropy T*S EENTRO = -0.03063489 eigenvalues EBANDS = -2401.90062489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72958774 eV energy without entropy = -411.69895285 energy(sigma->0) = -411.71937611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10875 total energy-change (2. order) :-0.2865180E-01 (-0.1730960E-02) number of electron 674.0000009 magnetization 25.1874491 augmentation part 199.9141998 magnetization 19.5965241 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.144277 electrons x Angstroem Tr[quadrupol] -14435.014363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000609 eV added-field ion interaction 3.800484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48214E+00 rms(broyden)= 0.48213E+00 rms(prec ) = 0.49389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 5.4006 2.1893 1.6060 1.6060 0.8689 0.7774 0.7774 0.5765 0.5765 0.5755 0.5755 0.1190 0.3096 0.3096 0.3141 0.2647 0.2449 0.2061 0.1998 0.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.45216774 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404350.98955781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11147494 PAW double counting = 61272.22489521 -59648.08932697 entropy T*S EENTRO = -0.03065437 eigenvalues EBANDS = -2400.18144736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.75823955 eV energy without entropy = -411.72758517 energy(sigma->0) = -411.74802142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10668 total energy-change (2. order) : 0.4225478E+00 (-0.3485595E-02) number of electron 674.0000009 magnetization 28.1266180 augmentation part 199.9407263 magnetization 21.7247172 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.185910 electrons x Angstroem Tr[quadrupol] -14434.473522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001011 eV added-field ion interaction 5.451859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45827E+00 rms(broyden)= 0.45827E+00 rms(prec ) = 0.47654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 5.5826 2.3846 2.1116 1.5865 1.5865 0.8613 0.8613 0.5739 0.5739 0.5992 0.5992 0.4719 0.1190 0.3124 0.3124 0.3223 0.2613 0.2552 0.2055 0.2001 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10314016 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404344.06787646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.51657701 PAW double counting = 61304.54335969 -59680.54867627 entropy T*S EENTRO = -0.03055592 eigenvalues EBANDS = -2408.59586899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.33569171 eV energy without entropy = -411.30513579 energy(sigma->0) = -411.32550641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13511 total energy-change (2. order) : 0.5537788E+00 (-0.1619259E-01) number of electron 674.0000009 magnetization 30.9773549 augmentation part 199.9972321 magnetization 22.7174982 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.236312 electrons x Angstroem Tr[quadrupol] -14433.558451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001634 eV added-field ion interaction 6.929894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42436E+00 rms(broyden)= 0.42435E+00 rms(prec ) = 0.44445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0183 5.9858 3.8443 2.1203 1.5861 1.5861 0.9222 0.9222 0.5746 0.5746 0.6140 0.6140 0.5568 0.1190 0.3654 0.3114 0.3114 0.3136 0.2623 0.2543 0.2056 0.2001 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.58055245 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404332.97620271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20656274 PAW double counting = 61372.02337738 -59748.31659617 entropy T*S EENTRO = -0.01574673 eigenvalues EBANDS = -2421.02806892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78191288 eV energy without entropy = -410.76616615 energy(sigma->0) = -410.77666397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13954 total energy-change (2. order) :-0.6407860E-01 (-0.1638019E-01) number of electron 674.0000009 magnetization 34.5325011 augmentation part 199.9985778 magnetization 25.0370308 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.245277 electrons x Angstroem Tr[quadrupol] -14433.323746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001760 eV added-field ion interaction 7.192792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50007E+00 rms(broyden)= 0.50006E+00 rms(prec ) = 0.50650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0546 5.8107 5.4746 2.1422 1.5912 1.5912 0.9445 0.9445 0.5755 0.5755 0.6160 0.6160 0.4918 0.4918 0.1190 0.3128 0.3128 0.3135 0.2871 0.2542 0.2275 0.2053 0.1997 0.1582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.84332407 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404333.74592686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.53561847 PAW double counting = 61396.33421610 -59772.50113171 entropy T*S EENTRO = -0.01103713 eigenvalues EBANDS = -2421.04526350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84599148 eV energy without entropy = -410.83495435 energy(sigma->0) = -410.84231244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12327 total energy-change (2. order) : 0.5987165E+00 (-0.9265908E-02) number of electron 674.0000009 magnetization 27.2246847 augmentation part 199.9872367 magnetization 16.9420303 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.304861 electrons x Angstroem Tr[quadrupol] -14432.442157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002719 eV added-field ion interaction 8.940115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63953E+00 rms(broyden)= 0.63952E+00 rms(prec ) = 0.64516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 7.0905 2.0587 2.1697 1.6589 1.6589 1.0623 0.9361 0.9361 0.5757 0.5757 0.6485 0.6485 0.5410 0.5410 0.1190 0.3130 0.3130 0.3271 0.3060 0.2547 0.2458 0.2055 0.1999 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.58968873 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404325.53597638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.39286401 PAW double counting = 61442.50401112 -59818.69051650 entropy T*S EENTRO = -0.00223560 eigenvalues EBANDS = -2431.24931949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24727503 eV energy without entropy = -410.24503943 energy(sigma->0) = -410.24652983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14941 total energy-change (2. order) :-0.1400950E+01 (-0.4715223E-01) number of electron 674.0000009 magnetization 19.5204968 augmentation part 199.9709149 magnetization 11.1768021 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.117582 electrons x Angstroem Tr[quadrupol] -14434.824990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction 3.097301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51519E+00 rms(broyden)= 0.51518E+00 rms(prec ) = 0.53339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 10.6253 1.7027 1.7027 2.2119 1.8415 1.8415 0.9685 0.9685 0.5755 0.5755 0.6873 0.6873 0.5721 0.5721 0.1190 0.3129 0.3129 0.3376 0.3131 0.2555 0.2479 0.2055 0.2000 0.2187 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.74918938 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404351.55395090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.69459718 PAW double counting = 61348.87958498 -59725.02125582 entropy T*S EENTRO = -0.01085699 eigenvalues EBANDS = -2399.12974205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.64822514 eV energy without entropy = -411.63736815 energy(sigma->0) = -411.64460615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15484 total energy-change (2. order) :-0.8024609E+00 (-0.6479057E-01) number of electron 674.0000009 magnetization 15.1790906 augmentation part 199.9061671 magnetization 10.1715733 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.160194 electrons x Angstroem Tr[quadrupol] -14438.108269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000751 eV added-field ion interaction -1.829960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54518E+00 rms(broyden)= 0.54515E+00 rms(prec ) = 0.55359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 13.5934 2.1562 1.9531 1.9531 1.7886 1.7886 1.0197 1.0197 0.5750 0.5750 0.6770 0.6770 0.5428 0.5428 0.4492 0.1190 0.3486 0.3115 0.3115 0.3092 0.2550 0.2490 0.2055 0.1999 0.1585 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.82158171 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404386.19147480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68568701 PAW double counting = 61273.61057165 -59649.96999485 entropy T*S EENTRO = -0.03092285 eigenvalues EBANDS = -2359.12034299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45068605 eV energy without entropy = -412.41976320 energy(sigma->0) = -412.44037844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13541 total energy-change (2. order) :-0.1107392E+01 (-0.1773195E-01) number of electron 674.0000009 magnetization 9.4172841 augmentation part 199.8728315 magnetization 6.3581801 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.292092 electrons x Angstroem Tr[quadrupol] -14439.796212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002496 eV added-field ion interaction -3.336680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55148E+00 rms(broyden)= 0.55147E+00 rms(prec ) = 0.55707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 16.5704 2.0628 2.0648 2.0648 1.7290 1.7290 1.0446 1.0446 0.6824 0.6824 0.5735 0.5735 0.5869 0.5869 0.5408 0.1190 0.3959 0.3116 0.3116 0.3170 0.2840 0.2542 0.2486 0.2055 0.1999 0.1584 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31311678 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404400.20174125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45909355 PAW double counting = 61260.85609811 -59637.57910686 entropy T*S EENTRO = -0.01693958 eigenvalues EBANDS = -2343.13280811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55807828 eV energy without entropy = -413.54113870 energy(sigma->0) = -413.55243175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12803 total energy-change (2. order) :-0.6788495E+00 (-0.1272662E-01) number of electron 674.0000009 magnetization 7.3546240 augmentation part 199.9057393 magnetization 6.0524765 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.361635 electrons x Angstroem Tr[quadrupol] -14440.756412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003826 eV added-field ion interaction -18.157900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44329E+00 rms(broyden)= 0.44328E+00 rms(prec ) = 0.45315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 17.4767 2.0970 2.0970 2.0289 1.6935 1.6935 1.0061 1.0061 0.7212 0.7212 0.5732 0.5732 0.5596 0.5596 0.5409 0.4644 0.1190 0.3119 0.3119 0.3179 0.2648 0.2648 0.2599 0.2489 0.2055 0.1999 0.1585 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.49056648 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404407.18572273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60877645 PAW double counting = 61235.52123422 -59612.64896212 entropy T*S EENTRO = 0.01185496 eigenvalues EBANDS = -2320.77888408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23692774 eV energy without entropy = -414.24878270 energy(sigma->0) = -414.24087939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.3971311E+00 (-0.2211787E-02) number of electron 674.0000009 magnetization 6.5991939 augmentation part 199.9326638 magnetization 5.5489812 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.363341 electrons x Angstroem Tr[quadrupol] -14440.704801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003862 eV added-field ion interaction -24.748047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34481E+00 rms(broyden)= 0.34481E+00 rms(prec ) = 0.35455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 17.8025 2.1178 2.1178 2.0234 1.6871 1.6871 0.9675 0.9675 0.7277 0.7277 0.5712 0.5712 0.5697 0.5070 0.5070 0.3761 0.3761 0.4160 0.1190 0.3111 0.3111 0.3155 0.2682 0.2540 0.2471 0.2055 0.1999 0.1584 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.90038365 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404404.38211031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12124754 PAW double counting = 61231.14578625 -59608.48545950 entropy T*S EENTRO = 0.01780097 eigenvalues EBANDS = -2316.69591651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63405883 eV energy without entropy = -414.65185980 energy(sigma->0) = -414.63999249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) :-0.7727234E-01 (-0.8162653E-03) number of electron 674.0000009 magnetization 5.5477115 augmentation part 199.9546956 magnetization 4.5558482 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.357804 electrons x Angstroem Tr[quadrupol] -14440.514864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003745 eV added-field ion interaction -27.573613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30019E+00 rms(broyden)= 0.30019E+00 rms(prec ) = 0.30831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 19.2424 2.2832 2.2832 1.9860 1.6130 1.6130 0.9193 0.9193 0.9453 0.9453 0.7200 0.7200 0.5747 0.5747 0.6281 0.5680 0.5680 0.1190 0.3595 0.3119 0.3119 0.3163 0.2878 0.2546 0.2486 0.1584 0.2055 0.1999 0.1957 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.07493445 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404400.00241532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99827510 PAW double counting = 61232.50289789 -59609.95603989 entropy T*S EENTRO = 0.01636643 eigenvalues EBANDS = -2318.08955893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71133118 eV energy without entropy = -414.72769761 energy(sigma->0) = -414.71678665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11079 total energy-change (2. order) :-0.1735214E+00 (-0.1593587E-02) number of electron 674.0000009 magnetization 4.1425563 augmentation part 199.9867788 magnetization 3.2571820 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.400314 electrons x Angstroem Tr[quadrupol] -14440.932841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004688 eV added-field ion interaction -17.711220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24203E+00 rms(broyden)= 0.24203E+00 rms(prec ) = 0.25439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 21.4556 2.5513 2.5513 1.8623 1.4844 1.4844 1.2121 1.2121 1.0281 1.0281 0.7043 0.7043 0.5747 0.5747 0.6279 0.5903 0.5903 0.1190 0.3906 0.3121 0.3121 0.3273 0.3113 0.2770 0.2548 0.2488 0.2055 0.1999 0.1584 0.1864 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.93638449 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404388.45039892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75643815 PAW double counting = 61241.08992082 -59618.77839616 entropy T*S EENTRO = 0.01181651 eigenvalues EBANDS = -2339.19482652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88485255 eV energy without entropy = -414.89666906 energy(sigma->0) = -414.88879139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11540 total energy-change (2. order) :-0.1880002E+00 (-0.2027309E-02) number of electron 674.0000009 magnetization 3.6312614 augmentation part 200.0329462 magnetization 2.9724877 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.350725 electrons x Angstroem Tr[quadrupol] -14440.514441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003599 eV added-field ion interaction -20.749431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19908E+00 rms(broyden)= 0.19907E+00 rms(prec ) = 0.21798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 21.8136 2.7331 2.7331 1.8216 1.8216 1.2077 1.2077 1.3488 1.1208 1.1208 0.7140 0.7140 0.5749 0.5749 0.6228 0.6228 0.5443 0.5443 0.1190 0.3590 0.3113 0.3113 0.3242 0.2930 0.2622 0.2529 0.2483 0.2055 0.1999 0.1584 0.1867 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.89926243 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404372.63970333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46667392 PAW double counting = 61252.02977516 -59630.01804948 entropy T*S EENTRO = 0.00576599 eigenvalues EBANDS = -2351.56078649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07285273 eV energy without entropy = -415.07861872 energy(sigma->0) = -415.07477472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11213 total energy-change (2. order) :-0.1000374E+00 (-0.1513927E-02) number of electron 674.0000009 magnetization 3.3206833 augmentation part 200.0820430 magnetization 2.7764703 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.292211 electrons x Angstroem Tr[quadrupol] -14439.805943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002498 eV added-field ion interaction -19.031370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14235E+00 rms(broyden)= 0.14234E+00 rms(prec ) = 0.15527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 22.1459 2.8263 2.8263 1.9366 1.9366 1.2193 1.2193 1.2404 1.1651 1.1651 0.7293 0.7293 0.5754 0.5754 0.6704 0.6704 0.5428 0.5428 0.5069 0.1190 0.3533 0.3115 0.3115 0.3212 0.2929 0.2600 0.2531 0.2496 0.2055 0.1999 0.1584 0.1867 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.61842420 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404350.21276669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21745791 PAW double counting = 61283.45771457 -59661.92248489 entropy T*S EENTRO = 0.00369569 eigenvalues EBANDS = -2375.07913996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.17289008 eV energy without entropy = -415.17658578 energy(sigma->0) = -415.17412198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10770 total energy-change (2. order) :-0.1942016E+00 (-0.8582291E-03) number of electron 674.0000009 magnetization 2.7603218 augmentation part 200.1069002 magnetization 2.2748752 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.262731 electrons x Angstroem Tr[quadrupol] -14439.236023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002019 eV added-field ion interaction -17.111350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11359E+00 rms(broyden)= 0.11359E+00 rms(prec ) = 0.11707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 22.7963 2.8484 2.8484 1.9406 1.9406 1.4535 1.2426 1.2426 1.1453 1.1453 0.7866 0.7866 0.6994 0.6994 0.5753 0.5753 0.5596 0.5596 0.5055 0.1190 0.3571 0.3117 0.3117 0.3350 0.2996 0.2996 0.2575 0.2536 0.2484 0.2055 0.1999 0.1584 0.1867 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.53892321 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404332.53784855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92682288 PAW double counting = 61293.45702631 -59672.09214223 entropy T*S EENTRO = 0.00254764 eigenvalues EBANDS = -2394.40663001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36709168 eV energy without entropy = -415.36963932 energy(sigma->0) = -415.36794089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.1554826E+00 (-0.5219787E-03) number of electron 674.0000009 magnetization 2.1691758 augmentation part 200.1215190 magnetization 1.7740414 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.232325 electrons x Angstroem Tr[quadrupol] -14438.724292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001579 eV added-field ion interaction -15.131053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90491E-01 rms(broyden)= 0.90490E-01 rms(prec ) = 0.92923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4186 23.3048 3.0338 3.0338 1.8123 1.8123 1.7991 1.2688 1.2688 1.0667 1.0667 0.8563 0.8563 0.7173 0.7173 0.5752 0.5752 0.5657 0.5657 0.5322 0.5322 0.1190 0.3666 0.3117 0.3117 0.3255 0.3012 0.2798 0.2546 0.2488 0.2488 0.2055 0.1999 0.1584 0.1867 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.51966097 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404315.70462410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69896827 PAW double counting = 61286.02096230 -59664.62221563 entropy T*S EENTRO = 0.00106302 eigenvalues EBANDS = -2413.18059815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52257425 eV energy without entropy = -415.52363727 energy(sigma->0) = -415.52292859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11010 total energy-change (2. order) :-0.9483059E-01 (-0.5304614E-03) number of electron 674.0000009 magnetization 1.3638778 augmentation part 200.1320830 magnetization 1.0733181 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.201184 electrons x Angstroem Tr[quadrupol] -14438.306808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001184 eV added-field ion interaction -12.502635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80040E-01 rms(broyden)= 0.80039E-01 rms(prec ) = 0.86563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 23.6022 3.2921 3.2921 2.0581 1.7327 1.7327 1.2807 1.2807 1.0151 1.0151 0.8369 0.8369 0.7692 0.7692 0.5751 0.5751 0.6350 0.6350 0.5724 0.5724 0.1190 0.3771 0.3356 0.3117 0.3117 0.3123 0.2905 0.2576 0.2513 0.2513 0.2055 0.1999 0.2246 0.1584 0.1867 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.14847293 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404300.83692908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55044142 PAW double counting = 61279.16536093 -59657.72445860 entropy T*S EENTRO = -0.00019431 eigenvalues EBANDS = -2430.66430720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61740484 eV energy without entropy = -415.61721053 energy(sigma->0) = -415.61734007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11995 total energy-change (2. order) :-0.7866186E-01 (-0.1013180E-02) number of electron 674.0000009 magnetization 0.7648548 augmentation part 200.1515117 magnetization 0.6336281 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.145619 electrons x Angstroem Tr[quadrupol] -14437.466685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000620 eV added-field ion interaction -8.615035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68159E-01 rms(broyden)= 0.68156E-01 rms(prec ) = 0.78134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 23.7799 3.5239 3.5239 2.2319 1.6924 1.6924 1.2818 1.2818 1.1395 1.1395 1.0220 0.7870 0.7870 0.5752 0.5752 0.6731 0.6731 0.6331 0.5547 0.5547 0.4586 0.1190 0.3605 0.3117 0.3117 0.3231 0.2967 0.2807 0.2551 0.2490 0.2490 0.2055 0.1999 0.1584 0.1867 0.1726 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.03663699 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404274.85748524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38207043 PAW double counting = 61277.70004636 -59656.27455975 entropy T*S EENTRO = -0.00134704 eigenvalues EBANDS = -2460.42563753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69606670 eV energy without entropy = -415.69471966 energy(sigma->0) = -415.69561769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11977 total energy-change (2. order) :-0.7854920E-01 (-0.1008252E-02) number of electron 674.0000009 magnetization 0.3342629 augmentation part 200.1680561 magnetization 0.3198904 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.088952 electrons x Angstroem Tr[quadrupol] -14436.479852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction -4.731714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45173E-01 rms(broyden)= 0.45169E-01 rms(prec ) = 0.50840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 24.1130 3.6453 3.6453 2.8034 1.5374 1.5374 1.2752 1.2752 1.3702 1.3702 1.2359 0.7736 0.7736 0.7186 0.7186 0.7205 0.5752 0.5752 0.5736 0.5736 0.5055 0.1190 0.3839 0.3117 0.3117 0.3396 0.3168 0.2927 0.2720 0.2547 0.2473 0.2473 0.2055 0.1999 0.1584 0.1867 0.1725 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.92034714 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404247.12774980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21674725 PAW double counting = 61281.76646122 -59660.37246789 entropy T*S EENTRO = -0.00168338 eigenvalues EBANDS = -2491.92047951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77461590 eV energy without entropy = -415.77293252 energy(sigma->0) = -415.77405477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12373 total energy-change (2. order) :-0.1286692E+00 (-0.1415662E-02) number of electron 674.0000009 magnetization 0.1492371 augmentation part 200.1837764 magnetization 0.2018080 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.022393 electrons x Angstroem Tr[quadrupol] -14435.033558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.990729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39909E-01 rms(broyden)= 0.39904E-01 rms(prec ) = 0.41489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 24.3303 5.0465 2.9636 2.9636 1.5585 1.5585 1.5599 1.2734 1.2734 1.2867 1.2867 0.7807 0.7807 0.7727 0.7727 0.5752 0.5752 0.6751 0.5937 0.5937 0.5140 0.5140 0.1190 0.3759 0.3410 0.3117 0.3117 0.3142 0.2937 0.2672 0.2546 0.2473 0.2473 0.2055 0.1999 0.1584 0.1867 0.1725 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66154927 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404211.65097028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00251166 PAW double counting = 61291.95676393 -59670.57610923 entropy T*S EENTRO = -0.00135136 eigenvalues EBANDS = -2531.03988822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90328515 eV energy without entropy = -415.90193379 energy(sigma->0) = -415.90283469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.5731847E-01 (-0.6588246E-03) number of electron 674.0000009 magnetization 0.0456576 augmentation part 200.1913228 magnetization 0.1041471 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.014350 electrons x Angstroem Tr[quadrupol] -14434.123546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.592057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39137E-01 rms(broyden)= 0.39135E-01 rms(prec ) = 0.41408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 24.4503 6.2956 2.9222 2.9222 1.8923 1.5991 1.5991 1.2735 1.2735 1.2027 1.2027 0.8879 0.8879 0.7823 0.7823 0.5752 0.5752 0.6255 0.6255 0.5740 0.5740 0.5572 0.1190 0.4014 0.3562 0.3117 0.3117 0.3250 0.3098 0.2929 0.2656 0.2545 0.2471 0.2471 0.2055 0.1999 0.1584 0.1867 0.1725 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24434344 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404191.47977020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90039293 PAW double counting = 61299.06144233 -59677.70012189 entropy T*S EENTRO = -0.00120758 eigenvalues EBANDS = -2552.72989172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96060361 eV energy without entropy = -415.95939604 energy(sigma->0) = -415.96020109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11548 total energy-change (2. order) :-0.5334985E-01 (-0.5349064E-03) number of electron 674.0000009 magnetization -0.0332828 augmentation part 200.1958697 magnetization 0.0113899 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.038635 electrons x Angstroem Tr[quadrupol] -14433.419716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 1.363536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39970E-01 rms(broyden)= 0.39969E-01 rms(prec ) = 0.43631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 24.6391 7.8571 3.0214 3.0214 2.0963 1.6096 1.6096 1.2741 1.2741 1.2437 1.2437 0.9717 0.9717 0.7723 0.7723 0.5752 0.5752 0.6605 0.6605 0.5956 0.5956 0.5669 0.5020 0.1190 0.3785 0.3444 0.3118 0.3118 0.3185 0.2946 0.2783 0.2619 0.2545 0.2469 0.2469 0.2055 0.1999 0.1584 0.1867 0.1725 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01578442 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404177.24865326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81931007 PAW double counting = 61304.47302673 -59683.14359343 entropy T*S EENTRO = -0.00148307 eigenvalues EBANDS = -2567.67255400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01395346 eV energy without entropy = -416.01247039 energy(sigma->0) = -416.01345911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11334 total energy-change (2. order) :-0.5830877E-01 (-0.3482122E-03) number of electron 674.0000009 magnetization -0.0943963 augmentation part 200.1951693 magnetization -0.0584497 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.043480 electrons x Angstroem Tr[quadrupol] -14433.038875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 1.275045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35442E-01 rms(broyden)= 0.35442E-01 rms(prec ) = 0.39066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 24.7715 9.5422 3.1739 3.1739 2.1419 1.5859 1.5859 1.2743 1.2743 1.2977 1.2977 1.0387 1.0387 0.7765 0.7765 0.5752 0.5752 0.6756 0.6756 0.6084 0.6084 0.6104 0.5212 0.1190 0.3990 0.3649 0.3117 0.3117 0.3330 0.3130 0.2931 0.2698 0.2537 0.2494 0.2494 0.2444 0.2055 0.1999 0.1584 0.1867 0.1725 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92728188 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404170.73680059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75656532 PAW double counting = 61305.28359791 -59683.96030880 entropy T*S EENTRO = -0.00144468 eigenvalues EBANDS = -2574.08536235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07226223 eV energy without entropy = -416.07081755 energy(sigma->0) = -416.07178067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11266 total energy-change (2. order) :-0.7093807E-01 (-0.2023520E-03) number of electron 674.0000009 magnetization -0.1001926 augmentation part 200.1908961 magnetization -0.0645351 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.034224 electrons x Angstroem Tr[quadrupol] -14432.873780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 0.901521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23800E-01 rms(broyden)= 0.23800E-01 rms(prec ) = 0.25949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 24.6841 10.1079 3.2730 3.2730 2.0875 1.2739 1.2739 1.5177 1.5177 1.3345 1.3345 1.2721 0.9423 0.7899 0.7899 0.7764 0.7764 0.5752 0.5752 0.6529 0.6529 0.5666 0.5666 0.5089 0.1190 0.3929 0.3542 0.3117 0.3117 0.3251 0.3103 0.2947 0.2055 0.1999 0.2684 0.2547 0.2480 0.2480 0.2440 0.1584 0.1867 0.1725 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55377918 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404169.40871516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69924023 PAW double counting = 61302.55519739 -59681.21371949 entropy T*S EENTRO = -0.00134919 eigenvalues EBANDS = -2575.07184233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14320030 eV energy without entropy = -416.14185111 energy(sigma->0) = -416.14275057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10593 total energy-change (2. order) :-0.1886953E-01 (-0.5296769E-04) number of electron 674.0000009 magnetization -0.1273034 augmentation part 200.1852405 magnetization -0.0902800 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.020458 electrons x Angstroem Tr[quadrupol] -14432.953703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.538895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17594E-01 rms(broyden)= 0.17594E-01 rms(prec ) = 0.19222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 24.5808 10.5315 3.3502 3.3502 1.9176 1.8515 1.5484 1.5484 1.2736 1.2736 1.2367 1.2367 0.9147 0.9147 0.8937 0.7946 0.7946 0.5752 0.5752 0.6672 0.6672 0.5729 0.5729 0.4862 0.4405 0.1190 0.3715 0.3475 0.3117 0.3117 0.3276 0.3077 0.2947 0.2680 0.2546 0.2478 0.2478 0.2434 0.2055 0.1999 0.1584 0.1867 0.1725 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19117494 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404172.66131486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69913444 PAW double counting = 61299.42413009 -59678.05531463 entropy T*S EENTRO = -0.00129164 eigenvalues EBANDS = -2571.50279725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16206983 eV energy without entropy = -416.16077819 energy(sigma->0) = -416.16163929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11019 total energy-change (2. order) :-0.1771187E-01 (-0.4968564E-04) number of electron 674.0000009 magnetization -0.1655658 augmentation part 200.1788891 magnetization -0.1220816 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.003768 electrons x Angstroem Tr[quadrupol] -14433.098464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.256682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12497E-01 rms(broyden)= 0.12496E-01 rms(prec ) = 0.13370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5467 24.7114 9.9745 2.7705 2.7705 1.2972 1.2972 1.6865 1.3982 1.3982 1.4656 1.1603 1.1603 0.7928 0.7928 0.7237 0.7237 0.6680 0.6680 0.5747 0.5747 0.4787 0.1283 0.3776 0.3680 0.3363 0.1654 0.1673 0.1792 0.1864 0.2038 0.2004 0.3084 0.3084 0.2943 0.2943 0.2687 0.2540 0.2479 0.2479 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90897386 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404177.47566476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70292402 PAW double counting = 61296.33451482 -59674.94469960 entropy T*S EENTRO = -0.00126670 eigenvalues EBANDS = -2566.44877241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17978170 eV energy without entropy = -416.17851500 energy(sigma->0) = -416.17935947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11665 total energy-change (2. order) :-0.8359156E-02 (-0.6620329E-04) number of electron 674.0000009 magnetization -0.1013452 augmentation part 200.1721128 magnetization -0.0517287 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.025673 electrons x Angstroem Tr[quadrupol] -14433.353208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.442253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11107E-01 rms(broyden)= 0.11105E-01 rms(prec ) = 0.12266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 24.5338 10.6400 2.8744 2.8006 1.3059 1.3059 1.7022 1.7022 1.3776 1.3776 1.2178 1.2178 0.7826 0.7826 0.7862 0.7862 0.6609 0.6609 0.5654 0.5654 0.5486 0.1319 0.3982 0.3820 0.3665 0.1657 0.1673 0.1798 0.1864 0.2028 0.2007 0.3297 0.3071 0.3071 0.2955 0.2760 0.2701 0.2541 0.2477 0.2477 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21002034 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404185.45159807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72128842 PAW double counting = 61292.03255316 -59670.62318712 entropy T*S EENTRO = -0.00124410 eigenvalues EBANDS = -2556.82018257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18814086 eV energy without entropy = -416.18689676 energy(sigma->0) = -416.18772616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10891 total energy-change (2. order) :-0.1599520E-01 (-0.2576972E-04) number of electron 674.0000009 magnetization -0.0689971 augmentation part 200.1688407 magnetization -0.0335665 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.033674 electrons x Angstroem Tr[quadrupol] -14433.391606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -1.690812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74152E-02 rms(broyden)= 0.74146E-02 rms(prec ) = 0.93115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5625 24.4769 11.5232 3.2366 2.7173 1.8892 1.8892 1.3052 1.3052 1.3847 1.3847 1.2452 1.2452 0.8947 0.8947 0.7821 0.7821 0.6629 0.6629 0.6395 0.5675 0.5675 0.4706 0.1309 0.3771 0.3771 0.1657 0.1673 0.1793 0.1865 0.2030 0.2006 0.3415 0.3073 0.3073 0.2962 0.3247 0.2697 0.2697 0.2539 0.2477 0.2477 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96144716 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404187.22181905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71619291 PAW double counting = 61292.58423856 -59671.17046561 entropy T*S EENTRO = -0.00133090 eigenvalues EBANDS = -2554.81660820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20413606 eV energy without entropy = -416.20280515 energy(sigma->0) = -416.20369242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9934 total energy-change (2. order) :-0.7563345E-02 (-0.1486014E-04) number of electron 674.0000009 magnetization -0.0751404 augmentation part 200.1670334 magnetization -0.0490581 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.040037 electrons x Angstroem Tr[quadrupol] -14433.442723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -1.890826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50435E-02 rms(broyden)= 0.50431E-02 rms(prec ) = 0.58544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 24.5163 11.6916 3.3645 2.6743 1.8579 1.8579 1.3108 1.3108 1.3896 1.3896 1.2455 1.2455 0.9352 0.9352 0.7863 0.7863 0.6625 0.6625 0.6382 0.5636 0.5636 0.4910 0.4257 0.1216 0.3824 0.3648 0.3375 0.1650 0.1674 0.1764 0.1866 0.2033 0.2003 0.3183 0.3028 0.3028 0.2917 0.2687 0.2622 0.2539 0.2477 0.2477 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.76142011 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404188.87692505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71539535 PAW double counting = 61292.40763198 -59670.99071240 entropy T*S EENTRO = -0.00136096 eigenvalues EBANDS = -2552.97135751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21169940 eV energy without entropy = -416.21033844 energy(sigma->0) = -416.21124575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8175 total energy-change (2. order) :-0.1881605E-02 (-0.3753970E-05) number of electron 674.0000009 magnetization -0.0783623 augmentation part 200.1671197 magnetization -0.0531650 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.043159 electrons x Angstroem Tr[quadrupol] -14433.479568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -1.909493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42155E-02 rms(broyden)= 0.42152E-02 rms(prec ) = 0.46469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5385 24.5387 11.8002 3.5993 2.6804 2.1467 1.3560 1.3560 1.3599 1.3599 1.4252 1.2820 1.2820 1.2477 0.7955 0.7955 0.8322 0.8322 0.6541 0.6541 0.6590 0.5687 0.5687 0.5099 0.1212 0.3814 0.3814 0.3575 0.1649 0.1674 0.1766 0.1865 0.2032 0.2004 0.3334 0.3065 0.3065 0.2942 0.2942 0.2689 0.2429 0.2478 0.2478 0.2538 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74274512 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404189.66018868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71482696 PAW double counting = 61291.85351661 -59670.43633963 entropy T*S EENTRO = -0.00137022 eigenvalues EBANDS = -2552.17098025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21358101 eV energy without entropy = -416.21221079 energy(sigma->0) = -416.21312427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7317 total energy-change (2. order) :-0.1164065E-02 (-0.2287720E-05) number of electron 674.0000009 magnetization -0.0524694 augmentation part 200.1678539 magnetization -0.0286983 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.047005 electrons x Angstroem Tr[quadrupol] -14433.519456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -2.079669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44400E-02 rms(broyden)= 0.44398E-02 rms(prec ) = 0.49281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 14.1033 9.7084 3.4589 2.6545 2.0597 1.5184 1.5184 1.2193 1.2193 1.0089 1.0089 1.0221 1.0221 0.8441 0.8441 0.6610 0.6191 0.6191 0.5269 0.5269 0.1203 0.4102 0.3781 0.3563 0.1607 0.1675 0.1726 0.1865 0.1997 0.3395 0.3190 0.3164 0.2965 0.2829 0.2706 0.2399 0.2491 0.2491 0.2480 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.57255855 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404190.58701340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71439518 PAW double counting = 61291.30607604 -59669.88997836 entropy T*S EENTRO = -0.00137335 eigenvalues EBANDS = -2551.07361882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21474507 eV energy without entropy = -416.21337172 energy(sigma->0) = -416.21428729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7099 total energy-change (2. order) :-0.4637354E-03 (-0.2142264E-05) number of electron 674.0000009 magnetization -0.0324330 augmentation part 200.1688951 magnetization -0.0146101 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.050235 electrons x Angstroem Tr[quadrupol] -14433.556707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -2.222587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32365E-02 rms(broyden)= 0.32363E-02 rms(prec ) = 0.37640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 14.0010 10.0408 3.8514 2.6521 2.1662 1.5319 1.5319 1.2458 1.2458 1.1332 1.1332 1.0173 1.0173 0.8202 0.8202 0.6843 0.6435 0.6435 0.6147 0.4854 0.4854 0.1185 0.3840 0.3541 0.3541 0.3506 0.1608 0.1675 0.1724 0.1865 0.2000 0.3238 0.3087 0.2964 0.2778 0.2684 0.2373 0.2494 0.2494 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42963195 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404191.49336424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71600922 PAW double counting = 61291.20236983 -59669.78716279 entropy T*S EENTRO = -0.00135922 eigenvalues EBANDS = -2550.02554263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21520881 eV energy without entropy = -416.21384958 energy(sigma->0) = -416.21475573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6989 total energy-change (2. order) :-0.8086764E-03 (-0.1684351E-05) number of electron 674.0000009 magnetization -0.0243191 augmentation part 200.1682883 magnetization -0.0123825 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.053257 electrons x Angstroem Tr[quadrupol] -14433.570009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -2.674087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24364E-02 rms(broyden)= 0.24361E-02 rms(prec ) = 0.31868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 14.2460 10.2113 4.0865 2.6330 2.1007 1.6260 1.6260 1.2156 1.2156 1.3207 1.0914 1.0914 0.9110 0.9110 0.8648 0.8648 0.6258 0.5977 0.5977 0.5417 0.5417 0.4740 0.1242 0.1610 0.1676 0.1724 0.1865 0.1993 0.3777 0.3660 0.3459 0.3459 0.3198 0.3049 0.2963 0.2357 0.2735 0.2683 0.2475 0.2475 0.2497 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97812274 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404192.32789226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71772359 PAW double counting = 61291.30547810 -59669.88812026 entropy T*S EENTRO = -0.00138424 eigenvalues EBANDS = -2548.74415423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21601748 eV energy without entropy = -416.21463324 energy(sigma->0) = -416.21555607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6534 total energy-change (2. order) :-0.4770323E-03 (-0.7562277E-06) number of electron 674.0000009 magnetization -0.0229658 augmentation part 200.1679476 magnetization -0.0140099 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.056203 electrons x Angstroem Tr[quadrupol] -14433.532287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -4.163537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22319E-02 rms(broyden)= 0.22316E-02 rms(prec ) = 0.29917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 14.4952 10.6581 4.2365 2.6410 1.9921 1.6496 1.6496 1.1702 1.1702 1.5979 1.1371 1.1371 1.2192 0.8406 0.8406 0.8006 0.7411 0.6576 0.5935 0.5935 0.5089 0.5089 0.1268 0.4195 0.3685 0.3685 0.1610 0.1676 0.1725 0.3485 0.1865 0.1998 0.3201 0.3142 0.3002 0.2936 0.2329 0.2741 0.2684 0.2496 0.2496 0.2457 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48866330 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404193.02089808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71892457 PAW double counting = 61291.31483021 -59669.89659994 entropy T*S EENTRO = -0.00138728 eigenvalues EBANDS = -2546.56423638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21649452 eV energy without entropy = -416.21510724 energy(sigma->0) = -416.21603209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6676 total energy-change (2. order) :-0.5191640E-03 (-0.7702194E-06) number of electron 674.0000009 magnetization -0.0222100 augmentation part 200.1678853 magnetization -0.0148214 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.058627 electrons x Angstroem Tr[quadrupol] -14433.525148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -5.042741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13838E-02 rms(broyden)= 0.13833E-02 rms(prec ) = 0.15475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 14.8209 11.4787 4.2204 2.6271 1.9749 1.6436 1.6436 1.7150 1.1404 1.1404 1.4391 1.2281 1.2281 0.8287 0.8287 0.7976 0.7976 0.6545 0.5718 0.5718 0.5088 0.5088 0.4994 0.1179 0.3724 0.3724 0.1583 0.1674 0.1741 0.3572 0.3490 0.1865 0.1998 0.3200 0.3087 0.2964 0.2328 0.2829 0.2683 0.2683 0.2487 0.2487 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.60945073 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404193.68822199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71965541 PAW double counting = 61291.19303171 -59669.77404960 entropy T*S EENTRO = -0.00138407 eigenvalues EBANDS = -2545.01970494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21701368 eV energy without entropy = -416.21562961 energy(sigma->0) = -416.21655232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5354 total energy-change (2. order) :-0.2178225E-03 (-0.3289290E-06) number of electron 674.0000009 magnetization -0.0147171 augmentation part 200.1679445 magnetization -0.0080344 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.059292 electrons x Angstroem Tr[quadrupol] -14433.522707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -5.276835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11223E-02 rms(broyden)= 0.11218E-02 rms(prec ) = 0.11580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 11.0480 10.0207 4.0038 2.4834 2.0583 2.0583 1.5041 1.5041 1.3456 1.3456 1.2186 0.7880 0.7880 0.8265 0.8265 0.6180 0.6180 0.5473 0.5473 0.4852 0.4852 0.1123 0.3744 0.3701 0.1558 0.3449 0.1754 0.1672 0.1866 0.3171 0.2986 0.2258 0.2887 0.2698 0.2698 0.2608 0.2608 0.2413 0.2496 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.37535513 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404193.85419882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71955775 PAW double counting = 61291.18430421 -59669.76534283 entropy T*S EENTRO = -0.00138523 eigenvalues EBANDS = -2544.61973079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21723150 eV energy without entropy = -416.21584627 energy(sigma->0) = -416.21676976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4375 total energy-change (2. order) :-0.3103559E-04 (-0.9638387E-07) number of electron 674.0000009 magnetization -0.0143482 augmentation part 200.1679066 magnetization -0.0093964 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.059494 electrons x Angstroem Tr[quadrupol] -14433.514936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -5.472345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84356E-03 rms(broyden)= 0.84283E-03 rms(prec ) = 0.90504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2299 11.2492 9.6464 3.9496 2.4799 2.0435 1.9959 1.5916 1.5916 1.4041 1.4041 1.2249 0.7853 0.7853 0.8080 0.8080 0.7079 0.6157 0.5614 0.5614 0.5242 0.5242 0.1128 0.1566 0.1672 0.1755 0.1866 0.3786 0.3578 0.3578 0.3463 0.3206 0.2238 0.2992 0.2916 0.2699 0.2729 0.2592 0.2406 0.2489 0.2489 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.17984380 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404193.90554618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71952950 PAW double counting = 61291.31094369 -59669.89297361 entropy T*S EENTRO = -0.00138917 eigenvalues EBANDS = -2544.37187964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21726254 eV energy without entropy = -416.21587337 energy(sigma->0) = -416.21679948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3661 total energy-change (2. order) :-0.7727972E-04 (-0.6045189E-07) number of electron 674.0000009 magnetization -0.0101050 augmentation part 200.1680067 magnetization -0.0054691 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.059742 electrons x Angstroem Tr[quadrupol] -14433.518642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -5.495179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78891E-03 rms(broyden)= 0.78813E-03 rms(prec ) = 0.81474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 10.9335 10.3013 3.8241 2.5156 2.1334 2.1334 2.0385 1.7689 1.2020 1.2020 1.1677 0.7847 0.7847 0.9122 0.9122 0.8832 0.5618 0.5618 0.6125 0.5642 0.5642 0.1125 0.3935 0.3935 0.3738 0.1571 0.1673 0.1755 0.1867 0.1915 0.3442 0.3331 0.3068 0.2988 0.2332 0.2775 0.2620 0.2620 0.2463 0.2497 0.2497 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.15700948 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404193.98336360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71929827 PAW double counting = 61291.35184266 -59669.93446451 entropy T*S EENTRO = -0.00138664 eigenvalues EBANDS = -2544.27048454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21733982 eV energy without entropy = -416.21595318 energy(sigma->0) = -416.21687760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5788 total energy-change (2. order) :-0.1006249E-03 (-0.2672412E-06) number of electron 674.0000009 magnetization -0.0099134 augmentation part 200.1681700 magnetization -0.0065854 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.058213 electrons x Angstroem Tr[quadrupol] -14433.677712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -2.401863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18786E-02 rms(broyden)= 0.18782E-02 rms(prec ) = 0.27371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2208 11.1235 10.1086 3.9304 2.4621 2.1356 2.1356 2.1197 1.7691 1.1743 1.1743 1.1479 1.0220 1.0220 0.8183 0.8183 0.8091 0.6856 0.0155 0.6437 0.5272 0.5272 0.5238 0.5238 0.1564 0.1672 0.1730 0.1870 0.1938 0.3796 0.3680 0.3592 0.3280 0.3280 0.3067 0.2903 0.2314 0.2774 0.2673 0.2636 0.2579 0.2521 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25033045 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404194.17705390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71934881 PAW double counting = 61291.39536822 -59669.97857316 entropy T*S EENTRO = -0.00138175 eigenvalues EBANDS = -2547.16968820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21744044 eV energy without entropy = -416.21605870 energy(sigma->0) = -416.21697986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3627 total energy-change (2. order) :-0.3559442E-05 (-0.6287879E-07) number of electron 674.0000009 magnetization -0.0099134 augmentation part 200.1681700 magnetization -0.0065854 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.057074 electrons x Angstroem Tr[quadrupol] -14433.756731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction -0.822263 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82993388 Ewald energy TEWEN = 354295.79357576 -Hartree energ DENC = -404194.17566224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71935487 PAW double counting = 61291.39831893 -59669.98152553 entropy T*S EENTRO = -0.00137960 eigenvalues EBANDS = -2548.75069338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21744400 eV energy without entropy = -416.21606440 energy(sigma->0) = -416.21698414 -------------------------------------------------------------------------------------------------------- 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 -73.8786 2 -73.8666 3 -73.8761 4 -73.8752 5 -73.8803 6 -73.8775 7 -73.8770 8 -73.8807 9 -73.8830 10 -73.8697 11 -73.8761 12 -73.8714 13 -73.8792 14 -73.8763 15 -73.8758 16 -73.8729 17 -74.3908 18 -74.4023 19 -74.3906 20 -74.3917 21 -74.3841 22 -74.4007 23 -74.3879 24 -74.4095 25 -74.3977 26 -74.3949 27 -74.3927 28 -74.3917 29 -74.4026 30 -74.3984 31 -74.3961 32 -74.4088 33 -74.4257 34 -74.3918 35 -74.4215 36 -74.3957 37 -74.3854 38 -74.3777 39 -74.3882 40 -74.3914 41 -74.3963 42 -74.3988 43 -74.3976 44 -74.3967 45 -74.3797 46 -74.3933 47 -74.4223 48 -74.3856 49 -73.9237 50 -73.8495 51 -73.9107 52 -73.8615 53 -73.9299 54 -73.8555 55 -73.8852 56 -73.8860 57 -73.8747 58 -73.8704 59 -73.8787 60 -73.8734 61 -73.8956 62 -73.8988 63 -73.8692 64 -73.8809 65 -39.5943 66 -40.3289 67 -39.9935 68 -40.1289 69 -77.4143 70 -76.4466 71 -76.0096 72 -76.2817 73 -95.0240 E-fermi : -0.2233 XC(G=0): -5.1252 alpha+bet : -5.3850 Fermi energy: -0.2232552109 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 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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) -37.76323 E6 (eV) : -19.9690 E8 (eV) : -17.7943 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389801.67709389234.33653************ -337.94093 -146.99827 1.75165 Hartree400048.79311399562.08980************ -246.30499 -133.01621 32.46601 E(xc) -2990.99852 -2991.09644 -3009.82626 -0.36262 -0.21746 -0.07057 Local ************************807982.00456 569.49606 275.83079 -35.97334 n-local 308.96497 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-.403E-03 0.120E-03 -.337E-01 ----------------------------------------------------------------------------------------------- -.778E+02 -.596E+02 -.115E+02 0.313E-12 -.142E-12 0.205E-11 0.778E+02 0.596E+02 0.343E+01 -.163E-02 0.260E-02 0.812E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00184 6.36611 0.02605 0.003420 0.003037 -0.017138 9.61825 8.76605 0.02004 0.006878 -0.003703 -0.003891 8.23349 6.36701 0.02862 0.001100 -0.002211 -0.020348 6.84554 8.76627 0.02867 -0.003088 0.001297 -0.007847 12.38864 3.96513 0.02919 -0.000439 0.001370 -0.018874 11.00489 1.56348 0.03473 -0.002230 -0.000705 -0.006367 9.61799 3.96572 0.02853 0.003019 -0.002878 -0.012201 2.68961 1.56604 0.02658 -0.001404 0.000826 0.001024 15.16111 8.76654 0.03388 -0.002778 -0.000816 -0.013822 13.77284 6.36668 0.02481 0.002902 0.002849 -0.019796 12.38807 8.76620 0.02616 0.002343 -0.000567 -0.012117 5.46112 6.36618 0.02649 -0.005871 0.001689 -0.030107 8.23159 1.56403 0.03073 -0.000374 -0.005700 -0.007896 6.84768 3.96409 0.02959 -0.000941 -0.002758 -0.027387 5.45923 1.56351 0.02880 0.009382 0.001646 -0.006847 4.07379 3.96380 0.02602 0.000285 0.001871 -0.026945 12.38789 7.16263 2.32001 0.009084 0.000889 0.001871 11.00244 4.76061 2.32281 0.021587 -0.001126 -0.018969 9.61952 7.16331 2.32212 0.006921 0.002980 -0.020292 13.77477 4.76121 2.31749 0.000619 0.002791 -0.020145 11.00450 9.56256 2.32306 0.004548 -0.004255 0.002442 4.07887 2.36271 2.32619 -0.008255 -0.001018 -0.019695 8.23497 9.56461 2.31610 -0.000741 0.015498 -0.014015 12.39337 2.36222 2.32761 0.007162 -0.003243 -0.003571 8.23337 4.75968 2.32303 -0.001745 0.005658 -0.050369 6.84614 7.16117 2.32071 -0.006067 0.008788 -0.039007 5.46025 4.75999 2.31441 -0.011263 0.000613 -0.041977 15.16072 7.16094 2.31974 -0.005948 0.001531 -0.017634 9.61824 2.36089 2.32649 0.008682 -0.013383 -0.018040 13.77417 9.56446 2.32707 -0.000358 -0.016056 -0.000977 6.84729 2.36110 2.32661 -0.008276 -0.007843 -0.024870 16.54724 9.55996 2.33252 0.003571 -0.003590 -0.000923 5.46111 3.15312 4.57401 -0.012939 -0.003170 -0.009007 4.06967 5.55681 4.55702 -0.005746 -0.002026 -0.013760 2.68475 3.15411 4.58140 0.010223 0.002692 -0.003189 12.38254 5.55416 4.57330 0.012963 -0.001550 0.000903 6.84729 0.75841 4.58752 -0.008554 -0.015898 -0.001425 11.00385 7.95747 4.58093 0.002116 0.002162 0.012012 4.07476 0.75613 4.58107 -0.000975 0.014171 0.012642 13.77505 7.96536 4.57517 0.000085 -0.003183 0.004139 9.62217 5.55203 4.57673 0.006653 0.033637 -0.053735 8.24299 3.14869 4.57853 -0.011365 0.001595 -0.087817 6.85107 5.55748 4.55788 0.000336 0.017864 -0.041136 11.00680 3.15016 4.58182 0.032729 -0.021641 -0.026899 8.23260 7.97203 4.56538 0.000384 0.021140 -0.009307 1.30229 0.75761 4.58373 0.003603 0.005812 0.011986 5.46077 7.96178 4.58220 0.001993 0.000954 -0.013839 9.61895 0.75717 4.58996 0.006861 -0.013035 0.002277 6.84483 3.93678 6.81922 0.024071 0.036467 0.038336 5.45705 1.53989 6.88729 -0.002690 0.015753 -0.022750 4.05112 3.94398 6.84291 0.014061 0.027311 0.003281 8.23439 1.54485 6.89293 -0.001270 0.010206 -0.045703 5.46418 6.36492 6.82237 -0.014079 0.005859 -0.016822 15.15609 8.75699 6.89003 0.000982 -0.007019 -0.006652 13.75260 6.36429 6.84202 0.021064 -0.006004 0.001274 12.38506 8.75571 6.88430 0.007961 -0.003246 0.004934 2.68283 1.54440 6.88367 0.000663 0.009948 0.002039 12.38056 3.95110 6.88459 0.023087 0.002692 -0.019545 11.00255 1.54848 6.88964 0.004508 0.000274 0.002405 9.63559 3.94443 6.86688 -0.006332 0.017051 -0.089164 9.62107 8.75874 6.88308 -0.006854 0.010632 -0.008306 8.25528 6.38501 6.83214 -0.003459 0.021228 -0.102024 6.84974 8.76189 6.88661 0.006034 -0.002297 -0.020647 11.00212 6.35177 6.88720 0.015849 0.028120 -0.019140 8.23873 3.91148 9.64425 0.001724 0.121453 -1.212789 8.25015 5.49505 8.84551 -0.103448 -0.411829 -0.135387 5.54717 4.77876 9.50083 0.269742 -0.014583 0.192678 4.74105 6.12184 9.45812 -0.045944 -0.313844 0.032535 7.67473 4.76997 9.25561 0.163272 0.347432 0.054562 4.70898 5.17311 9.20454 -0.366887 0.376106 0.130182 8.44259 3.31955 10.87022 0.198435 1.064177 1.017426 6.38639 4.45966 11.62196 1.163071 0.706301 0.168709 7.81807 4.65830 11.31033 -1.433650 -2.065187 0.783452 ----------------------------------------------------------------------------------- total drift: -0.000262 -0.000121 0.012053 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9806722068 eV energy without entropy= -453.9792926056 energy(sigma->0) = -453.98021234 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.792 9 0.376 0.214 7.202 7.792 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.837 20 0.366 0.274 7.199 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.839 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.840 28 0.366 0.274 7.198 7.838 29 0.366 0.274 7.197 7.837 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.198 7.838 32 0.366 0.274 7.196 7.835 33 0.367 0.277 7.193 7.837 34 0.366 0.275 7.200 7.841 35 0.366 0.276 7.193 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.836 41 0.366 0.274 7.199 7.839 42 0.367 0.276 7.198 7.840 43 0.367 0.276 7.199 7.842 44 0.366 0.275 7.198 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.197 7.837 47 0.366 0.275 7.193 7.835 48 0.365 0.273 7.198 7.837 49 0.368 0.216 7.218 7.802 50 0.374 0.213 7.206 7.793 51 0.364 0.213 7.210 7.787 52 0.375 0.213 7.205 7.793 53 0.368 0.217 7.213 7.798 54 0.375 0.214 7.205 7.793 55 0.376 0.215 7.209 7.800 56 0.376 0.216 7.201 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.376 0.215 7.201 7.792 60 0.376 0.216 7.213 7.806 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.222 7.831 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.202 7.794 65 1.064 0.840 0.375 2.279 66 1.127 0.637 0.326 2.090 67 1.173 0.650 0.357 2.180 68 1.166 0.618 0.345 2.128 69 0.152 0.633 0.000 0.784 70 0.147 0.639 0.000 0.787 71 0.154 0.624 0.000 0.778 72 0.155 0.621 0.000 0.776 73 0.529 0.678 0.090 1.297 -------------------------------------------------- tot 29.37 21.58 462.37 513.32 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 0.000 0.000 -0.000 0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5464.061 User time (sec): 4420.173 System time (sec): 1043.889 Elapsed time (sec): 5468.508 Maximum memory used (kb): 214548. Average memory used (kb): N/A Minor page faults: 193682 Major page faults: 0 Voluntary context switches: 3270