vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 19:17:30 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 13 2.77 15 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 22 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 28 2.77 38 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 31 2.77 39 2.77 37 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 33 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 8 2.81 16 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.78 32 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 19 2.78 25 2.78 47 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 33 2.78 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 26 2.77 32 2.77 40 2.77 30 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.77 33 2.77 27 2.77 30 2.77 21 2.77 25 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78 43 2.78 53 2.79 55 2.80 51 2.81 35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 33 2.77 46 2.77 21 2.77 38 2.77 23 2.78 50 2.80 61 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.80 60 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78 49 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.830 0.328 0.157- 46 2.75 24 2.76 35 2.76 48 2.77 29 2.77 42 2.77 36 2.77 18 2.78 60 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.75 45 2.76 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.079 0.158- 42 2.76 44 2.77 40 2.77 47 2.77 32 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.411 0.235- 66 2.74 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80 33 2.82 51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 53 2.80 49 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 34 2.79 49 2.79 55 2.79 43 2.79 62 2.79 51 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.79 49 2.79 41 2.80 42 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.234- 66 2.16 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79 60 2.80 49 2.82 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.551 0.391 0.322- 69 1.19 66 1.79 66 0.452 0.565 0.301- 69 1.10 65 1.79 62 2.16 49 2.74 67 0.251 0.502 0.328- 70 0.99 68 1.58 68 0.103 0.639 0.326- 70 0.98 67 1.58 53 2.78 69 0.442 0.495 0.325- 66 1.10 65 1.19 70 0.152 0.539 0.320- 68 0.98 67 0.99 71 0.603 0.375 0.376- 72 0.320 0.511 0.396- 73 0.476 0.421 0.404- 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) 0.660854510 0.663117450 0.000668610 0.411073190 0.913079460 0.000485070 0.411063400 0.663168230 0.000658050 0.160839130 0.913175350 0.000812830 0.910872270 0.412960200 0.000725490 0.911241140 0.162766890 0.001014940 0.661148720 0.412940430 0.000758710 0.161157930 0.163074460 0.000774750 0.910857060 0.913070010 0.000939190 0.910606480 0.663200350 0.000542650 0.660876510 0.912962080 0.000711200 0.160811030 0.663155360 0.000494100 0.661132090 0.162665480 0.000881810 0.411240450 0.412792350 0.000636340 0.411092690 0.162856830 0.000938120 0.161040470 0.412823450 0.000665090 0.744474980 0.745941080 0.079768470 0.744919980 0.495642870 0.079724230 0.494633790 0.746241380 0.079612960 0.994528430 0.495868760 0.079459170 0.494747180 0.995819540 0.079926050 0.245069450 0.246217800 0.080076300 0.244709990 0.996507800 0.079607220 0.995276590 0.245756190 0.079936040 0.494861470 0.495744820 0.079462610 0.244373740 0.746015870 0.079429900 0.244749070 0.495654140 0.079356160 0.994517090 0.745780100 0.079601820 0.745025100 0.245445110 0.079824140 0.744420490 0.995854700 0.080030450 0.494661490 0.245854770 0.079936820 0.994812840 0.995606680 0.080187850 0.328611930 0.328871390 0.157751580 0.077829130 0.578586530 0.156714210 0.078236080 0.328618820 0.157628680 0.828091220 0.578293510 0.157323090 0.578059350 0.078847230 0.157904200 0.578040540 0.828933300 0.157702980 0.327966740 0.079327380 0.157798280 0.827800190 0.829536680 0.157480210 0.578951780 0.578655330 0.157024090 0.579451120 0.328223400 0.157131560 0.328290520 0.579231080 0.156502470 0.829554220 0.327507530 0.157459490 0.327013050 0.830979100 0.156847540 0.078100850 0.079122910 0.157895400 0.078022060 0.829127110 0.157610280 0.828500870 0.078644730 0.157948230 0.412004500 0.410942700 0.235123220 0.411630290 0.160798960 0.237143010 0.159428350 0.411674960 0.235964880 0.662043690 0.161224610 0.236906480 0.161045650 0.662958760 0.235055030 0.911020000 0.912164470 0.237165300 0.909589920 0.662848680 0.235556330 0.661288390 0.912072760 0.237083830 0.161269480 0.161443670 0.237158840 0.911114800 0.411723220 0.236831480 0.911710660 0.161496520 0.237287270 0.663706930 0.411582580 0.235844240 0.411368090 0.912774750 0.236910360 0.411980480 0.665249890 0.234392570 0.161426980 0.912737870 0.236960150 0.661613530 0.662325020 0.236857940 0.550920080 0.390587240 0.321769730 0.452003160 0.565369390 0.300762240 0.250925050 0.501652520 0.327674920 0.103437900 0.639081530 0.326497860 0.441995680 0.495347340 0.325198850 0.151567630 0.538697960 0.320218680 0.602676790 0.375063110 0.375785300 0.320138540 0.511181510 0.395674000 0.476049160 0.421053400 0.403589460 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) 0.66085451 0.66311745 0.00066861 0.41107319 0.91307946 0.00048507 0.41106340 0.66316823 0.00065805 0.16083913 0.91317535 0.00081283 0.91087227 0.41296020 0.00072549 0.91124114 0.16276689 0.00101494 0.66114872 0.41294043 0.00075871 0.16115793 0.16307446 0.00077475 0.91085706 0.91307001 0.00093919 0.91060648 0.66320035 0.00054265 0.66087651 0.91296208 0.00071120 0.16081103 0.66315536 0.00049410 0.66113209 0.16266548 0.00088181 0.41124045 0.41279235 0.00063634 0.41109269 0.16285683 0.00093812 0.16104047 0.41282345 0.00066509 0.74447498 0.74594108 0.07976847 0.74491998 0.49564287 0.07972423 0.49463379 0.74624138 0.07961296 0.99452843 0.49586876 0.07945917 0.49474718 0.99581954 0.07992605 0.24506945 0.24621780 0.08007630 0.24470999 0.99650780 0.07960722 0.99527659 0.24575619 0.07993604 0.49486147 0.49574482 0.07946261 0.24437374 0.74601587 0.07942990 0.24474907 0.49565414 0.07935616 0.99451709 0.74578010 0.07960182 0.74502510 0.24544511 0.07982414 0.74442049 0.99585470 0.08003045 0.49466149 0.24585477 0.07993682 0.99481284 0.99560668 0.08018785 0.32861193 0.32887139 0.15775158 0.07782913 0.57858653 0.15671421 0.07823608 0.32861882 0.15762868 0.82809122 0.57829351 0.15732309 0.57805935 0.07884723 0.15790420 0.57804054 0.82893330 0.15770298 0.32796674 0.07932738 0.15779828 0.82780019 0.82953668 0.15748021 0.57895178 0.57865533 0.15702409 0.57945112 0.32822340 0.15713156 0.32829052 0.57923108 0.15650247 0.82955422 0.32750753 0.15745949 0.32701305 0.83097910 0.15684754 0.07810085 0.07912291 0.15789540 0.07802206 0.82912711 0.15761028 0.82850087 0.07864473 0.15794823 0.41200450 0.41094270 0.23512322 0.41163029 0.16079896 0.23714301 0.15942835 0.41167496 0.23596488 0.66204369 0.16122461 0.23690648 0.16104565 0.66295876 0.23505503 0.91102000 0.91216447 0.23716530 0.90958992 0.66284868 0.23555633 0.66128839 0.91207276 0.23708383 0.16126948 0.16144367 0.23715884 0.91111480 0.41172322 0.23683148 0.91171066 0.16149652 0.23728727 0.66370693 0.41158258 0.23584424 0.41136809 0.91277475 0.23691036 0.41198048 0.66524989 0.23439257 0.16142698 0.91273787 0.23696015 0.66161353 0.66232502 0.23685794 0.55092008 0.39058724 0.32176973 0.45200316 0.56536939 0.30076224 0.25092505 0.50165252 0.32767492 0.10343790 0.63908153 0.32649786 0.44199568 0.49534734 0.32519885 0.15156763 0.53869796 0.32021868 0.60267679 0.37506311 0.37578530 0.32013854 0.51118151 0.39567400 0.47604916 0.42105340 0.40358946 position of ions in cartesian coordinates (Angst): 11.00278519 6.36694636 0.01942473 9.61913661 8.76696571 0.01409245 8.23365786 6.36743393 0.01911794 6.84534840 8.76788640 0.02361467 12.38797285 3.96505241 0.02107723 11.00512856 1.56281223 0.02948645 9.61920345 3.96486259 0.02204236 2.69073670 1.56576537 0.02250836 15.16013756 8.76687497 0.02728573 13.77221963 6.36774233 0.01576529 12.38803013 8.76583868 0.02066208 5.45906374 6.36731035 0.01435480 8.23163260 1.56183853 0.02561871 6.84767481 3.96344079 0.01848721 5.46053174 1.56367579 0.02725465 4.07390528 3.96373940 0.01932247 12.38900549 7.16218046 2.31746644 11.00642374 4.75893308 2.31618116 9.62070613 7.16506380 2.31294850 13.77505965 4.76110197 2.30848053 11.00548713 9.56139760 2.32204452 4.08195614 2.36406918 2.32640964 8.23716537 9.56800595 2.31278174 12.39686808 2.35963701 2.32233475 8.23461543 4.75991195 2.30858047 6.84484810 7.16289856 2.30763017 5.46114181 4.75904129 2.30548784 15.16030475 7.16063481 2.31262486 9.62063061 2.35665017 2.31908379 13.77378483 9.56173519 2.32507759 6.84714546 2.36058353 2.32235741 16.54848466 9.55935382 2.32965044 5.46636916 3.15767064 4.58306387 4.07024877 5.55531965 4.55292577 2.68907727 3.15524558 4.57949333 12.38670451 5.55250621 4.57061520 6.84597130 0.75705455 4.58749785 11.00382681 7.95903329 4.58165192 4.07588146 0.76166473 4.58442062 13.77623165 7.96482666 4.57517991 9.62652641 5.55598024 4.56192853 8.24380585 3.15144894 4.56505079 6.85066196 5.56150832 4.54677421 11.01270530 3.14457548 4.57457795 8.23205115 7.97867611 4.55679933 1.30451008 0.75970150 4.58724219 5.46124675 7.96089416 4.57895876 9.62146861 0.75511024 4.58877702 6.84589231 3.94568131 6.83089662 5.45508436 1.54391707 6.88957639 4.04966527 3.95271213 6.85534887 8.23375203 1.54800397 6.88270462 5.46057510 6.36542269 6.82891553 15.15692425 8.75818040 6.89022397 13.75899967 6.36436576 6.84347951 12.38766670 8.75729984 6.88785707 2.68293324 1.55010728 6.89003629 12.38380462 3.95317550 6.88052569 11.00329185 1.55061472 6.89376749 9.64003890 3.95182514 6.85184399 9.62071700 8.76404002 6.88281734 8.25536501 6.38742106 6.80966947 6.84944069 8.76368592 6.88426386 11.00680757 6.35933781 6.88129442 8.27319587 3.75023762 9.34818671 8.14540994 5.42841480 8.73786846 5.56286599 4.81663495 9.51974672 4.68952158 6.13616460 9.48555029 7.64629434 4.75609554 9.44781091 4.66665982 5.17232809 9.30312496 8.76096007 3.60118212 10.91746929 6.38305244 4.90812790 11.49528399 7.61199715 4.04275956 11.72524720 -------------------------------------------------------------------------------------------------------- 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 4619 (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) : 0.4218851E+04 (-0.2537630E+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 -0.000331 electrons x Angstroem Tr[quadrupol] -14404.026891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741940 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403456.37179905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05072447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00268786 eigenvalues EBANDS = 2478.91398328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.85129335 eV energy without entropy = 4218.85398121 energy(sigma->0) = 4218.85218930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4321598E+04 (-0.3916994E+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 -0.000331 electrons x Angstroem Tr[quadrupol] -14404.026891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741940 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403456.37179905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05072447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00352200 eigenvalues EBANDS = -1842.68337175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.74689581 eV energy without entropy = -102.74337381 energy(sigma->0) = -102.74572181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3229108E+03 (-0.3012933E+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 -0.000331 electrons x Angstroem Tr[quadrupol] -14404.026891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741940 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403456.37179905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05072447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01009654 eigenvalues EBANDS = -2165.60780592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.65771144 eV energy without entropy = -425.66780799 energy(sigma->0) = -425.66107696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10624 total energy-change (2. order) :-0.8571273E+01 (-0.8466923E+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 -0.000331 electrons x Angstroem Tr[quadrupol] -14404.026891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741940 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403456.37179905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05072447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01086510 eigenvalues EBANDS = -2174.17984714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.22898411 eV energy without entropy = -434.23984921 energy(sigma->0) = -434.23260581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2984739E+00 (-0.2977723E+00) number of electron 674.0000009 magnetization 69.8662881 augmentation part 188.2067159 magnetization 53.6407293 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14404.026891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98179E+01 rms(broyden)= 0.98175E+01 rms(prec ) = 0.98974E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741940 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403456.37179905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05072447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01087591 eigenvalues EBANDS = -2174.47833184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52745799 eV energy without entropy = -434.53833390 energy(sigma->0) = -434.53108329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9673 total energy-change (2. order) : 0.4330498E+02 (-0.1104194E+02) number of electron 674.0000009 magnetization 67.5282689 augmentation part 199.8476397 magnetization 51.5924780 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.973922 electrons x Angstroem Tr[quadrupol] -14390.415693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027750 eV added-field ion interaction 11.084945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76110E+01 rms(broyden)= 0.76098E+01 rms(prec ) = 0.83224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8022 0.8022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.70948759 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402598.39388637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22260175 PAW double counting = 51935.09121228 -50227.04878594 entropy T*S EENTRO = 0.00120611 eigenvalues EBANDS = -2914.55604459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.22247975 eV energy without entropy = -391.22368586 energy(sigma->0) = -391.22288179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11453 total energy-change (2. order) :-0.4384167E+03 (-0.4333357E+02) number of electron 674.0000008 magnetization 66.1383660 augmentation part 181.2540298 magnetization 46.4885551 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -6.935215 electrons x Angstroem Tr[quadrupol] -14400.867229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.407111 eV added-field ion interaction -306.548712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14982E+02 rms(broyden)= 0.14982E+02 rms(prec ) = 0.20534E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5367 0.9422 0.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1045.69646996 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403434.33802204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.22638720 PAW double counting = 55109.17490689 -53427.08645794 entropy T*S EENTRO = -0.00621389 eigenvalues EBANDS = -2164.05800326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -829.63920367 eV energy without entropy = -829.63298978 energy(sigma->0) = -829.63713238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9950 total energy-change (2. order) : 0.3449735E+03 (-0.1052558E+02) number of electron 674.0000009 magnetization 62.8146266 augmentation part 194.8340020 magnetization 51.8822709 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.334001 electrons x Angstroem Tr[quadrupol] -14408.429054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.052062 eV added-field ion interaction 54.985017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87737E+01 rms(broyden)= 0.87733E+01 rms(prec ) = 0.98915E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5972 1.3205 0.3249 0.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.58524750 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403264.32805125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.60241337 PAW double counting = 56808.32577782 -55148.70127750 entropy T*S EENTRO = 0.01057825 eigenvalues EBANDS = -2328.91211708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.66569949 eV energy without entropy = -484.67627774 energy(sigma->0) = -484.66922557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.7119449E+02 (-0.7175783E+01) number of electron 674.0000009 magnetization 59.4839293 augmentation part 200.2042684 magnetization 50.5959512 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.589985 electrons x Angstroem Tr[quadrupol] -14384.018340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010183 eV added-field ion interaction -27.838662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59372E+01 rms(broyden)= 0.59370E+01 rms(prec ) = 0.81068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7217 1.7768 0.6646 0.3288 0.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.80344768 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402527.32697197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.94444478 PAW double counting = 59915.73406488 -58291.27106029 entropy T*S EENTRO = 0.00164270 eigenvalues EBANDS = -2883.10851143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47121424 eV energy without entropy = -413.47285694 energy(sigma->0) = -413.47176181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) : 0.4635822E+02 (-0.3269911E+01) number of electron 674.0000009 magnetization 57.2250980 augmentation part 200.1130126 magnetization 41.5387290 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.670414 electrons x Angstroem Tr[quadrupol] -14411.874128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.081631 eV added-field ion interaction -53.899624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28544E+01 rms(broyden)= 0.28543E+01 rms(prec ) = 0.37102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7292 1.9370 0.6369 0.6369 0.3168 0.1183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.67103722 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403173.04196731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.76437789 PAW double counting = 61030.11147993 -59403.99161628 entropy T*S EENTRO = 0.01192578 eigenvalues EBANDS = -2172.38995789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.11299125 eV energy without entropy = -367.12491702 energy(sigma->0) = -367.11696651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10350 total energy-change (2. order) :-0.9125984E+01 (-0.1506282E+01) number of electron 674.0000010 magnetization 56.0999147 augmentation part 201.0947548 magnetization 38.9084983 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.224488 electrons x Angstroem Tr[quadrupol] -14413.577603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001474 eV added-field ion interaction 8.583180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33659E+01 rms(broyden)= 0.33650E+01 rms(prec ) = 0.44295E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7097 2.1564 0.6403 0.5217 0.5217 0.2998 0.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.23399775 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403151.26434978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51112663 PAW double counting = 61661.39391143 -60040.99095666 entropy T*S EENTRO = -0.00179253 eigenvalues EBANDS = -2255.87264140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.23897516 eV energy without entropy = -376.23718263 energy(sigma->0) = -376.23837765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9994 total energy-change (2. order) : 0.5804937E+01 (-0.4469245E+00) number of electron 674.0000010 magnetization 54.8546075 augmentation part 201.0430237 magnetization 39.9476547 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.448122 electrons x Angstroem Tr[quadrupol] -14407.869960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005875 eV added-field ion interaction 18.470755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20963E+01 rms(broyden)= 0.20962E+01 rms(prec ) = 0.25248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6847 2.0764 0.5956 0.5956 0.5583 0.5583 0.1184 0.2903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.11717239 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403045.65738683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.90656561 PAW double counting = 62042.94139142 -60427.05721069 entropy T*S EENTRO = -0.01530684 eigenvalues EBANDS = -2360.42099282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.43403836 eV energy without entropy = -370.41873152 energy(sigma->0) = -370.42893608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) : 0.1408962E+01 (-0.1541657E+00) number of electron 674.0000010 magnetization 53.9869201 augmentation part 200.9868556 magnetization 38.5758524 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.535386 electrons x Angstroem Tr[quadrupol] -14404.567750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008386 eV added-field ion interaction 23.664987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14495E+01 rms(broyden)= 0.14494E+01 rms(prec ) = 0.16561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 2.0604 0.6851 0.6851 0.5110 0.5110 0.1184 0.3093 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.30889370 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402981.66179358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.52169819 PAW double counting = 61832.44485265 -60213.64678686 entropy T*S EENTRO = -0.01188138 eigenvalues EBANDS = -2430.73178866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.02507653 eV energy without entropy = -369.01319516 energy(sigma->0) = -369.02111608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10203 total energy-change (2. order) :-0.2509791E+01 (-0.9768316E-01) number of electron 674.0000010 magnetization 50.9332308 augmentation part 200.9094751 magnetization 35.0469241 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.545725 electrons x Angstroem Tr[quadrupol] -14402.604489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008713 eV added-field ion interaction 17.609027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11985E+01 rms(broyden)= 0.11984E+01 rms(prec ) = 0.13004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6954 2.0750 1.0193 1.0193 0.5566 0.4878 0.4878 0.2973 0.1184 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.25260662 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402955.85014106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.89190068 PAW double counting = 61797.01156937 -60177.48416326 entropy T*S EENTRO = -0.00936557 eigenvalues EBANDS = -2451.09900346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.53486727 eV energy without entropy = -371.52550171 energy(sigma->0) = -371.53174542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11880 total energy-change (2. order) :-0.1003791E+02 (-0.2970360E+00) number of electron 674.0000009 magnetization 48.4255904 augmentation part 200.8634150 magnetization 33.1232392 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.494104 electrons x Angstroem Tr[quadrupol] -14398.525377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007142 eV added-field ion interaction 26.262973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14536E+01 rms(broyden)= 0.14535E+01 rms(prec ) = 0.17622E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7192 2.0616 1.1692 1.1692 0.6908 0.5514 0.5514 0.1184 0.3945 0.2858 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.90812305 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402893.98959751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.04859971 PAW double counting = 61887.86901640 -60268.67507436 entropy T*S EENTRO = -0.00838374 eigenvalues EBANDS = -2524.47718931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.57277634 eV energy without entropy = -381.56439261 energy(sigma->0) = -381.56998177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11540 total energy-change (2. order) :-0.6138673E+01 (-0.2458505E+00) number of electron 674.0000009 magnetization 46.9194363 augmentation part 200.3896394 magnetization 31.7947993 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.377007 electrons x Angstroem Tr[quadrupol] -14399.764619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004158 eV added-field ion interaction 13.289806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13886E+01 rms(broyden)= 0.13885E+01 rms(prec ) = 0.17525E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7066 1.9496 1.1434 1.1434 1.0230 0.5934 0.5934 0.1184 0.3566 0.3566 0.3020 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.93794066 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402959.75603393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.55074637 PAW double counting = 61888.36416180 -60267.63991672 entropy T*S EENTRO = -0.00605511 eigenvalues EBANDS = -2449.91402226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.71144977 eV energy without entropy = -387.70539467 energy(sigma->0) = -387.70943141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10719 total energy-change (2. order) :-0.1293863E+01 (-0.1133557E+00) number of electron 674.0000009 magnetization 45.1505269 augmentation part 200.0762256 magnetization 30.1543835 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.260344 electrons x Angstroem Tr[quadrupol] -14402.629078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001983 eV added-field ion interaction 6.847033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89134E+00 rms(broyden)= 0.89131E+00 rms(prec ) = 0.10919E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7337 1.9851 1.9851 0.8632 0.8632 0.6340 0.6340 0.4992 0.4992 0.1184 0.2932 0.2379 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.49734273 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403030.07930737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.61433273 PAW double counting = 61817.21993335 -60195.00589718 entropy T*S EENTRO = -0.00698395 eigenvalues EBANDS = -2374.99646255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.00531282 eV energy without entropy = -388.99832887 energy(sigma->0) = -389.00298484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10600 total energy-change (2. order) :-0.2771600E+01 (-0.6897750E-01) number of electron 674.0000009 magnetization 43.9344070 augmentation part 200.0571746 magnetization 29.7881265 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.220778 electrons x Angstroem Tr[quadrupol] -14403.629371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001426 eV added-field ion interaction 9.758793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69722E+00 rms(broyden)= 0.69721E+00 rms(prec ) = 0.78373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7183 2.0645 2.0645 0.6813 0.6813 0.9011 0.7906 0.5066 0.5066 0.1184 0.3057 0.2808 0.2464 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.40965985 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403046.48281065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.40428202 PAW double counting = 61744.34289125 -60121.89530170 entropy T*S EENTRO = -0.00243591 eigenvalues EBANDS = -2362.30492690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.77691263 eV energy without entropy = -391.77447672 energy(sigma->0) = -391.77610066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) :-0.1560721E+01 (-0.2069341E-01) number of electron 674.0000009 magnetization 42.4110999 augmentation part 200.1665252 magnetization 28.7489441 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.252528 electrons x Angstroem Tr[quadrupol] -14403.164762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001866 eV added-field ion interaction 13.422562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66265E+00 rms(broyden)= 0.66265E+00 rms(prec ) = 0.75678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7263 2.1834 2.0090 0.8115 0.8115 0.8545 0.8545 0.5516 0.5516 0.1184 0.3517 0.3517 0.2940 0.2340 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.07298876 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403028.68174353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.03720857 PAW double counting = 61726.23944480 -60104.25620223 entropy T*S EENTRO = -0.00788825 eigenvalues EBANDS = -2383.49317152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.33763399 eV energy without entropy = -393.32974574 energy(sigma->0) = -393.33500458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10723 total energy-change (2. order) :-0.1456107E+01 (-0.2222381E-01) number of electron 674.0000009 magnetization 40.0073998 augmentation part 200.2502505 magnetization 26.9668066 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.292729 electrons x Angstroem Tr[quadrupol] -14402.869501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002507 eV added-field ion interaction 16.432719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67861E+00 rms(broyden)= 0.67861E+00 rms(prec ) = 0.77623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7409 2.3608 2.0114 1.0462 1.0462 0.7812 0.7812 0.5865 0.5865 0.4109 0.4109 0.1184 0.2943 0.2628 0.1908 0.2257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.08250511 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403016.13577353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.94596084 PAW double counting = 61694.92125741 -60073.09876422 entropy T*S EENTRO = -0.01076569 eigenvalues EBANDS = -2399.24989026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.79374094 eV energy without entropy = -394.78297525 energy(sigma->0) = -394.79015237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11706 total energy-change (2. order) :-0.2112663E+01 (-0.4917219E-01) number of electron 674.0000009 magnetization 36.3748875 augmentation part 200.2991856 magnetization 24.2354179 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.312923 electrons x Angstroem Tr[quadrupol] -14402.944334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002865 eV added-field ion interaction 17.566350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64861E+00 rms(broyden)= 0.64860E+00 rms(prec ) = 0.73414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8111 2.5583 2.5583 1.3578 1.3578 0.7153 0.7153 0.6720 0.5652 0.5652 0.5318 0.1184 0.3340 0.2920 0.2394 0.1908 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.21577784 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403012.59062138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.47231948 PAW double counting = 61633.05085896 -60011.04789122 entropy T*S EENTRO = -0.01178490 eigenvalues EBANDS = -2404.74679196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.90640379 eV energy without entropy = -396.89461889 energy(sigma->0) = -396.90247549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12736 total energy-change (2. order) :-0.3532951E+01 (-0.1046075E+00) number of electron 674.0000009 magnetization 32.2778544 augmentation part 200.2247461 magnetization 21.4377749 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.216376 electrons x Angstroem Tr[quadrupol] -14404.189894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction 11.500978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56017E+00 rms(broyden)= 0.56016E+00 rms(prec ) = 0.61676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8710 3.7047 2.4051 1.5097 1.5097 0.7523 0.7523 0.7057 0.5616 0.5616 0.5449 0.4320 0.1184 0.3231 0.2914 0.2390 0.1910 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.15190119 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403038.11228649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.90965555 PAW double counting = 61529.61508223 -59906.71354057 entropy T*S EENTRO = -0.01434199 eigenvalues EBANDS = -2375.02755411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.43935478 eV energy without entropy = -400.42501279 energy(sigma->0) = -400.43457412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13041 total energy-change (2. order) :-0.3816511E+01 (-0.1134541E+00) number of electron 674.0000009 magnetization 27.3444226 augmentation part 200.0888575 magnetization 17.9587152 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.085036 electrons x Angstroem Tr[quadrupol] -14405.885265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction 4.012435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48102E+00 rms(broyden)= 0.48100E+00 rms(prec ) = 0.50917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 4.8203 2.3779 1.6207 1.6207 0.7754 0.7754 0.5672 0.5672 0.6636 0.6636 0.4538 0.1184 0.3462 0.2904 0.2777 0.2376 0.1909 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66451588 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403069.53340653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.98250851 PAW double counting = 61445.93196219 -59822.32060925 entropy T*S EENTRO = -0.01386675 eigenvalues EBANDS = -2337.71869918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.25586572 eV energy without entropy = -404.24199897 energy(sigma->0) = -404.25124347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13200 total energy-change (2. order) :-0.3624692E+01 (-0.1224020E+00) number of electron 674.0000009 magnetization 24.3237282 augmentation part 199.9535386 magnetization 16.9104213 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.097936 electrons x Angstroem Tr[quadrupol] -14407.992056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -4.036742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45410E+00 rms(broyden)= 0.45408E+00 rms(prec ) = 0.46983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9324 5.4703 2.4191 1.6736 1.6736 0.7863 0.7863 0.5735 0.5735 0.6422 0.6422 0.4363 0.4363 0.1184 0.3208 0.2932 0.2445 0.2334 0.1910 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61526973 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403100.96398273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09548230 PAW double counting = 61375.04545251 -59751.02353777 entropy T*S EENTRO = -0.02500777 eigenvalues EBANDS = -2299.37596349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.88055780 eV energy without entropy = -407.85555003 energy(sigma->0) = -407.87222188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11827 total energy-change (2. order) :-0.1700206E+01 (-0.3784040E-01) number of electron 674.0000009 magnetization 22.6526810 augmentation part 199.9122272 magnetization 16.6252836 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.238348 electrons x Angstroem Tr[quadrupol] -14409.477261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001662 eV added-field ion interaction -6.268530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47043E+00 rms(broyden)= 0.47042E+00 rms(prec ) = 0.48440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 5.6184 2.4395 1.6853 1.6853 0.7899 0.7899 0.5762 0.5762 0.6297 0.6297 0.4359 0.4359 0.1184 0.3213 0.2944 0.2540 0.2357 0.1910 0.2016 0.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.38210067 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403117.60209626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68168364 PAW double counting = 61330.45759002 -59706.26624377 entropy T*S EENTRO = -0.02985432 eigenvalues EBANDS = -2280.95567355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.58076417 eV energy without entropy = -409.55090985 energy(sigma->0) = -409.57081273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.5766385E+00 (-0.1040995E-01) number of electron 674.0000009 magnetization 23.0382050 augmentation part 199.8954914 magnetization 17.8441869 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.311017 electrons x Angstroem Tr[quadrupol] -14410.426393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002830 eV added-field ion interaction -4.467878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46986E+00 rms(broyden)= 0.46986E+00 rms(prec ) = 0.47887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8813 5.4759 2.4035 1.6628 1.6628 0.7881 0.7881 0.4759 0.5753 0.5753 0.6158 0.6158 0.5273 0.5273 0.1184 0.3301 0.2930 0.2659 0.2380 0.1910 0.2026 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.18158504 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403126.63544714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20978573 PAW double counting = 61302.88599455 -59678.58190062 entropy T*S EENTRO = -0.03005879 eigenvalues EBANDS = -2273.93909084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15740266 eV energy without entropy = -410.12734387 energy(sigma->0) = -410.14738307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10403 total energy-change (2. order) : 0.8761302E-01 (-0.9430168E-03) number of electron 674.0000009 magnetization 25.0292920 augmentation part 199.9016505 magnetization 19.6238716 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.296878 electrons x Angstroem Tr[quadrupol] -14410.244232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002578 eV added-field ion interaction -4.264774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46510E+00 rms(broyden)= 0.46510E+00 rms(prec ) = 0.47472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 5.4047 2.3614 1.4749 1.6371 1.6371 0.7933 0.7933 0.6742 0.6742 0.5698 0.5698 0.6335 0.5596 0.1184 0.3449 0.3180 0.2905 0.2553 0.2390 0.1910 0.2029 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38494033 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403124.58217001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27999473 PAW double counting = 61308.69920284 -59684.43017673 entropy T*S EENTRO = -0.03041584 eigenvalues EBANDS = -2276.14289437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06978964 eV energy without entropy = -410.03937380 energy(sigma->0) = -410.05965103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) : 0.2709409E+00 (-0.5350229E-02) number of electron 674.0000009 magnetization 28.5314912 augmentation part 199.9554361 magnetization 21.9087991 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.239051 electrons x Angstroem Tr[quadrupol] -14409.527603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001672 eV added-field ion interaction -2.720821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44520E+00 rms(broyden)= 0.44519E+00 rms(prec ) = 0.45074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 5.7064 3.7154 2.3118 1.6094 1.6094 0.9477 0.9477 0.7557 0.7557 0.5651 0.5651 0.6401 0.6401 0.4720 0.1184 0.3491 0.2925 0.3074 0.2515 0.2376 0.1910 0.2027 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.92979985 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403113.19831336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51116211 PAW double counting = 61325.77828429 -59701.70223465 entropy T*S EENTRO = -0.02815397 eigenvalues EBANDS = -2288.84112239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79884871 eV energy without entropy = -409.77069474 energy(sigma->0) = -409.78946405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13953 total energy-change (2. order) :-0.1697084E+00 (-0.1593571E-01) number of electron 674.0000009 magnetization 32.6180842 augmentation part 199.9972641 magnetization 24.0802491 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.154362 electrons x Angstroem Tr[quadrupol] -14408.328261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000697 eV added-field ion interaction -2.678038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48996E+00 rms(broyden)= 0.48995E+00 rms(prec ) = 0.49857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 5.7922 5.2887 2.3467 1.5758 1.5758 1.0374 1.0374 0.7506 0.7506 0.5654 0.5654 0.6361 0.6361 0.4856 0.1184 0.3469 0.3127 0.2942 0.2504 0.2504 0.2368 0.1910 0.2028 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97355698 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403096.15665689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56615661 PAW double counting = 61354.42570977 -59730.60990850 entropy T*S EENTRO = -0.01349406 eigenvalues EBANDS = -2305.90565045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.96855714 eV energy without entropy = -409.95506309 energy(sigma->0) = -409.96405912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13865 total energy-change (2. order) : 0.1920051E+00 (-0.1476467E-01) number of electron 674.0000009 magnetization 30.8205873 augmentation part 200.0091824 magnetization 20.9672504 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.056753 electrons x Angstroem Tr[quadrupol] -14406.971770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -1.492603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61615E+00 rms(broyden)= 0.61615E+00 rms(prec ) = 0.62412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 6.1849 3.9286 2.2944 1.6065 1.6065 1.0350 1.0350 0.7570 0.7570 0.5658 0.5658 0.6417 0.6417 0.4913 0.3382 0.1184 0.3510 0.3142 0.2932 0.2544 0.2497 0.2369 0.1910 0.2027 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15959564 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403077.74992298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13274112 PAW double counting = 61372.65896868 -59748.87817548 entropy T*S EENTRO = -0.00770475 eigenvalues EBANDS = -2325.84378366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77655201 eV energy without entropy = -409.76884726 energy(sigma->0) = -409.77398376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10473 total energy-change (2. order) :-0.5798065E+00 (-0.1876824E-02) number of electron 674.0000009 magnetization 20.4898762 augmentation part 200.0024597 magnetization 11.0691274 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.107119 electrons x Angstroem Tr[quadrupol] -14407.678406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction -2.497625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56756E+00 rms(broyden)= 0.56756E+00 rms(prec ) = 0.57828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0375 8.4050 2.2048 1.8322 1.8322 1.7422 1.7422 1.0434 1.0434 0.7624 0.7624 0.5666 0.5666 0.6210 0.6210 0.5280 0.1184 0.3547 0.3547 0.3083 0.2905 0.2539 0.2380 0.1910 0.2026 0.2162 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.15433135 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403086.77525708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45145923 PAW double counting = 61363.27005407 -59739.49315966 entropy T*S EENTRO = -0.00854415 eigenvalues EBANDS = -2315.70697167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35635850 eV energy without entropy = -410.34781435 energy(sigma->0) = -410.35351045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15925 total energy-change (2. order) :-0.1119526E+01 (-0.6618814E-01) number of electron 674.0000009 magnetization 20.3128750 augmentation part 199.4550241 magnetization 14.4869212 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.440557 electrons x Angstroem Tr[quadrupol] -14412.271138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005678 eV added-field ion interaction -7.643236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83440E+00 rms(broyden)= 0.83277E+00 rms(prec ) = 0.90437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0080 8.4986 2.2305 1.8675 1.8675 1.7520 1.7520 1.0380 1.0380 0.7625 0.7625 0.5667 0.5667 0.6154 0.6154 0.5369 0.1184 0.3573 0.3573 0.3089 0.2908 0.2542 0.2381 0.1910 0.2026 0.2180 0.1725 0.0358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.00337811 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403142.75337978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11496738 PAW double counting = 61295.26277806 -59671.49073695 entropy T*S EENTRO = -0.03403710 eigenvalues EBANDS = -2254.33058331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47588419 eV energy without entropy = -411.44184709 energy(sigma->0) = -411.46453849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11131 total energy-change (2. order) : 0.2623335E+00 (-0.2830924E-02) number of electron 674.0000009 magnetization 10.2511252 augmentation part 199.8933161 magnetization 5.0196154 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.423460 electrons x Angstroem Tr[quadrupol] -14412.073831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005246 eV added-field ion interaction -7.346621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57991E+00 rms(broyden)= 0.57891E+00 rms(prec ) = 0.58966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2030 13.5410 2.0491 2.0491 2.1600 1.9812 1.9812 1.0970 1.0970 0.7674 0.7674 0.5692 0.5692 0.6399 0.6399 0.5865 0.4969 0.1184 0.3617 0.3249 0.2911 0.2822 0.2491 0.2372 0.2027 0.1910 0.1727 0.1958 0.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.30042523 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403135.03873501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31115533 PAW double counting = 61288.90557945 -59665.12991174 entropy T*S EENTRO = -0.03423642 eigenvalues EBANDS = -2262.27955697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21355072 eV energy without entropy = -411.17931430 energy(sigma->0) = -411.20213858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16063 total energy-change (2. order) :-0.1956414E+01 (-0.5411323E-01) number of electron 674.0000009 magnetization 8.6530313 augmentation part 199.1378488 magnetization 7.4311451 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.709041 electrons x Angstroem Tr[quadrupol] -14415.217542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014708 eV added-field ion interaction -37.687432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95796E+00 rms(broyden)= 0.95619E+00 rms(prec ) = 0.10852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 13.8179 2.0527 2.0527 2.1609 1.9850 1.9850 1.1017 1.1017 0.7677 0.7677 0.5691 0.5691 0.6481 0.6481 0.5731 0.5016 0.3630 0.1184 0.3261 0.2915 0.2829 0.2490 0.2372 0.1910 0.2027 0.1966 0.1727 0.0398 0.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.95015243 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403183.19902775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84096836 PAW double counting = 61220.79342668 -59596.92020456 entropy T*S EENTRO = 0.00239170 eigenvalues EBANDS = -2184.38940053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.16996426 eV energy without entropy = -413.17235595 energy(sigma->0) = -413.17076149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) : 0.3372075E+00 (-0.2361887E-02) number of electron 674.0000009 magnetization 7.8438151 augmentation part 199.1547567 magnetization 6.9850916 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.677099 electrons x Angstroem Tr[quadrupol] -14414.730226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013413 eV added-field ion interaction -48.110934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91141E+00 rms(broyden)= 0.91133E+00 rms(prec ) = 0.10424E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1675 14.2898 2.0679 2.0679 2.1166 2.0129 2.0129 1.0897 1.0897 0.7682 0.7682 0.6589 0.6589 0.5696 0.5696 0.5728 0.4887 0.2711 0.2711 0.1184 0.3619 0.3232 0.2909 0.2792 0.2490 0.2374 0.2027 0.1910 0.1727 0.1933 0.0612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.52794572 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403177.97289172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88558673 PAW double counting = 61213.84076282 -59590.08057708 entropy T*S EENTRO = 0.01012371 eigenvalues EBANDS = -2178.79543630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.83275671 eV energy without entropy = -412.84288042 energy(sigma->0) = -412.83613128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) : 0.2727046E+00 (-0.9711180E-03) number of electron 674.0000009 magnetization 4.8262318 augmentation part 199.3391410 magnetization 4.2467578 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.655363 electrons x Angstroem Tr[quadrupol] -14414.270964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012565 eV added-field ion interaction -52.432556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74452E+00 rms(broyden)= 0.74439E+00 rms(prec ) = 0.84449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2263 16.1839 2.0729 2.0729 2.0966 2.0910 2.0910 1.1059 1.1059 0.7635 0.7635 0.6071 0.6071 0.5697 0.5697 0.6398 0.6398 0.5939 0.4703 0.3749 0.1184 0.3318 0.3012 0.2888 0.2527 0.2468 0.2381 0.2027 0.1726 0.1910 0.1898 0.0611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.20717143 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403169.20556924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92663682 PAW double counting = 61221.04569771 -59597.46419289 entropy T*S EENTRO = 0.00743121 eigenvalues EBANDS = -2182.82895653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56005209 eV energy without entropy = -412.56748330 energy(sigma->0) = -412.56252916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13866 total energy-change (2. order) :-0.3108996E+00 (-0.5556711E-02) number of electron 674.0000009 magnetization 3.3687774 augmentation part 199.9894733 magnetization 2.6032165 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.661068 electrons x Angstroem Tr[quadrupol] -14414.324028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012785 eV added-field ion interaction -54.861361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33129E+00 rms(broyden)= 0.32634E+00 rms(prec ) = 0.34822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 17.6107 2.1785 2.1785 1.9929 1.9929 2.0269 1.1362 1.1362 0.7631 0.7631 0.6593 0.6593 0.6586 0.6586 0.5695 0.5695 0.5392 0.4683 0.4405 0.3499 0.1184 0.3104 0.2901 0.2660 0.2507 0.2378 0.2027 0.1909 0.1920 0.1727 0.1798 0.0611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.77814669 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403155.24376208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51862237 PAW double counting = 61220.71254782 -59597.37771974 entropy T*S EENTRO = 0.01062654 eigenvalues EBANDS = -2194.02114266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.87095164 eV energy without entropy = -412.88157818 energy(sigma->0) = -412.87449382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12172 total energy-change (2. order) :-0.5515623E+00 (-0.2358415E-02) number of electron 674.0000009 magnetization 3.8488691 augmentation part 199.7957542 magnetization 3.8654864 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.690616 electrons x Angstroem Tr[quadrupol] -14414.733683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013953 eV added-field ion interaction -57.313576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34829E+00 rms(broyden)= 0.34780E+00 rms(prec ) = 0.37946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2440 17.8281 2.2953 2.2953 2.0757 2.0757 1.8542 1.1502 1.1502 0.9004 0.9004 0.7483 0.7483 0.6715 0.6715 0.5674 0.5674 0.5482 0.4115 0.4115 0.1184 0.3509 0.3509 0.3169 0.2913 0.2730 0.2483 0.2377 0.2027 0.1910 0.1922 0.1724 0.1737 0.0611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.32476294 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403159.26383474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92618329 PAW double counting = 61227.67654805 -59604.52471327 entropy T*S EENTRO = 0.00281540 eigenvalues EBANDS = -2187.31600501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42251392 eV energy without entropy = -413.42532932 energy(sigma->0) = -413.42345238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11632 total energy-change (2. order) :-0.1157788E+00 (-0.1979131E-02) number of electron 674.0000009 magnetization 3.9726782 augmentation part 199.6843581 magnetization 4.2762478 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.665860 electrons x Angstroem Tr[quadrupol] -14414.320864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012971 eV added-field ion interaction -53.272390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44873E+00 rms(broyden)= 0.44834E+00 rms(prec ) = 0.49454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2395 18.1289 2.2220 2.2220 2.2432 2.2432 1.7609 1.1830 1.1830 1.0609 1.0609 0.7558 0.7558 0.5674 0.5674 0.6502 0.6088 0.6088 0.4532 0.3613 0.3613 0.3743 0.1184 0.3272 0.2906 0.2983 0.2545 0.2487 0.2377 0.0611 0.2027 0.1910 0.1894 0.1726 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.36693132 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403143.23915069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73987322 PAW double counting = 61268.49882057 -59645.79259015 entropy T*S EENTRO = 0.01011942 eigenvalues EBANDS = -2206.87402584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53829274 eV energy without entropy = -413.54841216 energy(sigma->0) = -413.54166588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11986 total energy-change (2. order) : 0.1250987E+00 (-0.3063702E-02) number of electron 674.0000009 magnetization 2.9190702 augmentation part 200.0427297 magnetization 2.3134701 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.612653 electrons x Angstroem Tr[quadrupol] -14413.554439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010981 eV added-field ion interaction -49.015551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24191E+00 rms(broyden)= 0.23911E+00 rms(prec ) = 0.26125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 20.0045 2.3356 2.3356 2.1389 2.1389 1.4183 1.3639 1.3639 1.0855 1.0855 0.7655 0.7655 0.5687 0.5687 0.6286 0.5995 0.5995 0.5064 0.4100 0.4100 0.1184 0.3572 0.3388 0.2887 0.2887 0.2698 0.2487 0.2396 0.2251 0.2026 0.1910 0.1914 0.1726 0.1794 0.0611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.62576075 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403118.23974258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76134218 PAW double counting = 61280.50448320 -59658.02029419 entropy T*S EENTRO = 0.00663321 eigenvalues EBANDS = -2235.80310605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41319408 eV energy without entropy = -413.41982729 energy(sigma->0) = -413.41540515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11409 total energy-change (2. order) :-0.3285866E+00 (-0.1409676E-02) number of electron 674.0000009 magnetization 1.3039064 augmentation part 200.0655366 magnetization 0.9095310 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.591594 electrons x Angstroem Tr[quadrupol] -14413.278625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010239 eV added-field ion interaction -45.565637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19666E+00 rms(broyden)= 0.19655E+00 rms(prec ) = 0.20712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 21.9179 2.4864 2.4864 1.9475 1.9475 1.6611 1.5243 1.5243 0.9745 0.9745 0.7870 0.7870 0.6809 0.6809 0.6899 0.5625 0.5625 0.5249 0.5249 0.3603 0.3603 0.1184 0.3495 0.3495 0.3046 0.3046 0.2803 0.2501 0.2457 0.2373 0.0611 0.2027 0.1910 0.1904 0.1726 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.07641610 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403099.70091628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27948833 PAW double counting = 61289.91029888 -59667.75934910 entropy T*S EENTRO = 0.00243278 eigenvalues EBANDS = -2257.30188085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74178071 eV energy without entropy = -413.74421349 energy(sigma->0) = -413.74259163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11138 total energy-change (2. order) :-0.1591609E+00 (-0.1312747E-02) number of electron 674.0000009 magnetization 1.0019028 augmentation part 200.0770790 magnetization 0.9280842 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.592771 electrons x Angstroem Tr[quadrupol] -14413.388346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010280 eV added-field ion interaction -42.119067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19005E+00 rms(broyden)= 0.19005E+00 rms(prec ) = 0.21255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 22.1623 2.6503 2.6503 1.9038 1.9038 1.6560 1.6560 1.4764 0.8784 0.8784 0.8904 0.8904 0.7460 0.7460 0.5645 0.5645 0.6087 0.6087 0.5900 0.4504 0.3609 0.3609 0.1184 0.3603 0.3288 0.2964 0.2964 0.0611 0.2628 0.2503 0.2380 0.2273 0.2027 0.1910 0.1906 0.1727 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.52294625 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403087.67707587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03219976 PAW double counting = 61273.29926605 -59651.14874434 entropy T*S EENTRO = 0.00023733 eigenvalues EBANDS = -2272.68150018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90094160 eV energy without entropy = -413.90117892 energy(sigma->0) = -413.90102071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.1354604E+00 (-0.6980597E-03) number of electron 674.0000009 magnetization 0.9688817 augmentation part 200.0790620 magnetization 0.9600241 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.552385 electrons x Angstroem Tr[quadrupol] -14412.897531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008927 eV added-field ion interaction -37.601312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16586E+00 rms(broyden)= 0.16586E+00 rms(prec ) = 0.18916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 22.7291 2.8536 2.8536 1.8902 1.8902 1.7321 1.7321 1.2554 1.1118 1.1118 0.9402 0.9402 0.7576 0.7576 0.5665 0.5665 0.6414 0.6414 0.6303 0.4830 0.3735 0.3735 0.3937 0.1184 0.3286 0.3286 0.2947 0.2947 0.0611 0.2693 0.2529 0.2439 0.2368 0.2027 0.1910 0.1905 0.1726 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.04205408 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403070.36969391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78507840 PAW double counting = 61285.90854586 -59663.95370908 entropy T*S EENTRO = -0.00057560 eigenvalues EBANDS = -2294.19983116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03640199 eV energy without entropy = -414.03582639 energy(sigma->0) = -414.03621012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.1868313E+00 (-0.1225626E-02) number of electron 674.0000009 magnetization 0.8157858 augmentation part 200.0911092 magnetization 0.7969559 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.494519 electrons x Angstroem Tr[quadrupol] -14411.824522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007154 eV added-field ion interaction -32.186881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13125E+00 rms(broyden)= 0.13124E+00 rms(prec ) = 0.14236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 23.0542 2.8815 2.8815 1.8969 1.8969 1.6506 1.6506 1.3160 1.2085 1.2085 0.9564 0.9564 0.7600 0.7600 0.6440 0.6352 0.6352 0.5668 0.5668 0.4490 0.4490 0.3727 0.3727 0.1184 0.3400 0.3400 0.0611 0.2982 0.2982 0.2857 0.2621 0.2512 0.2391 0.2352 0.2027 0.1910 0.1905 0.1726 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.45825731 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403041.21484354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43749315 PAW double counting = 61292.31556560 -59670.50989189 entropy T*S EENTRO = -0.00116727 eigenvalues EBANDS = -2328.46037608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22323333 eV energy without entropy = -414.22206606 energy(sigma->0) = -414.22284424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.1168146E+00 (-0.3166079E-03) number of electron 674.0000009 magnetization 0.6378743 augmentation part 200.0979129 magnetization 0.6359325 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.474816 electrons x Angstroem Tr[quadrupol] -14411.416725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006596 eV added-field ion interaction -29.487758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11451E+00 rms(broyden)= 0.11451E+00 rms(prec ) = 0.12096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3160 23.3246 2.9566 2.9566 2.0870 1.9074 1.9074 1.3456 1.3456 1.2641 1.2641 0.9586 0.9586 0.7665 0.7665 0.6561 0.6561 0.6741 0.5658 0.5658 0.5210 0.5210 0.3688 0.3688 0.1184 0.3784 0.3540 0.0611 0.3163 0.2926 0.2926 0.2686 0.2510 0.2405 0.2359 0.2027 0.1726 0.1717 0.1910 0.1906 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.15793854 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403029.34930233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25789313 PAW double counting = 61289.71506090 -59667.92659020 entropy T*S EENTRO = -0.00161182 eigenvalues EBANDS = -2342.94516554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34004791 eV energy without entropy = -414.33843609 energy(sigma->0) = -414.33951064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10877 total energy-change (2. order) :-0.1016052E+00 (-0.3473566E-03) number of electron 674.0000009 magnetization 0.5074155 augmentation part 200.1085721 magnetization 0.5217722 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.448956 electrons x Angstroem Tr[quadrupol] -14410.883530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005897 eV added-field ion interaction -26.542276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95628E-01 rms(broyden)= 0.95628E-01 rms(prec ) = 0.98487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 23.4603 3.1512 3.1512 2.2329 1.9202 1.9202 1.4469 1.4469 1.2615 0.9632 0.9632 1.0336 0.7719 0.7719 0.7099 0.7099 0.6914 0.5652 0.5652 0.5809 0.5809 0.4584 0.3690 0.3690 0.1184 0.3589 0.3341 0.3068 0.2969 0.2969 0.0611 0.2667 0.2527 0.2434 0.2368 0.2027 0.1910 0.1905 0.1726 0.1717 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.10412017 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -403015.27225080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09158628 PAW double counting = 61285.44829649 -59663.66209232 entropy T*S EENTRO = -0.00170954 eigenvalues EBANDS = -2359.90133276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44165307 eV energy without entropy = -414.43994353 energy(sigma->0) = -414.44108322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11746 total energy-change (2. order) :-0.1089795E+00 (-0.5805339E-03) number of electron 674.0000009 magnetization 0.6261896 augmentation part 200.1200019 magnetization 0.6386806 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.402136 electrons x Angstroem Tr[quadrupol] -14409.986070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004731 eV added-field ion interaction -22.574449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75276E-01 rms(broyden)= 0.75275E-01 rms(prec ) = 0.76472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 23.4133 3.5107 3.5107 2.3207 1.9317 1.9317 1.4818 1.4818 1.2222 1.2222 1.1008 0.9221 0.9221 0.7615 0.7615 0.7741 0.6657 0.6657 0.5660 0.5660 0.6443 0.4987 0.3711 0.3711 0.1184 0.3856 0.0611 0.3298 0.3298 0.2970 0.2970 0.2837 0.2680 0.2516 0.2420 0.2365 0.2027 0.1910 0.1905 0.1726 0.1717 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.07311280 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402994.13806127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89965554 PAW double counting = 61285.66043259 -59663.90392378 entropy T*S EENTRO = -0.00203375 eigenvalues EBANDS = -2384.89154413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55063261 eV energy without entropy = -414.54859885 energy(sigma->0) = -414.54995469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12707 total energy-change (2. order) :-0.1029593E+00 (-0.1059808E-02) number of electron 674.0000009 magnetization 0.6790755 augmentation part 200.1273069 magnetization 0.6294361 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.318581 electrons x Angstroem Tr[quadrupol] -14408.788630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002969 eV added-field ion interaction -10.279738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57949E-01 rms(broyden)= 0.57947E-01 rms(prec ) = 0.59708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 23.3197 4.8490 2.7277 2.7277 1.9355 1.9355 1.5997 1.5997 1.4470 1.4470 0.9285 0.9285 0.8971 0.8971 0.7629 0.7629 0.6621 0.6621 0.6525 0.5660 0.5660 0.4921 0.4921 0.3706 0.3706 0.1184 0.3671 0.3437 0.0611 0.3180 0.2950 0.2950 0.2723 0.2581 0.2528 0.2426 0.2366 0.2027 0.1910 0.1905 0.1726 0.1717 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.36958509 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402961.18368845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69599272 PAW double counting = 61295.74283320 -59674.04835866 entropy T*S EENTRO = -0.00209405 eigenvalues EBANDS = -2429.97959117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65359191 eV energy without entropy = -414.65149786 energy(sigma->0) = -414.65289389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12096 total energy-change (2. order) :-0.5108660E-01 (-0.6556753E-03) number of electron 674.0000009 magnetization 0.4331344 augmentation part 200.1304013 magnetization 0.3407600 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.263656 electrons x Angstroem Tr[quadrupol] -14407.688469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002034 eV added-field ion interaction -6.147476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49622E-01 rms(broyden)= 0.49621E-01 rms(prec ) = 0.51819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 23.3402 7.1531 2.6991 2.6991 1.9350 1.9350 1.6825 1.6825 1.4665 1.4665 0.9452 0.9452 0.9051 0.9051 0.7640 0.7640 0.7769 0.6543 0.6543 0.5658 0.5658 0.6338 0.4943 0.3705 0.3705 0.4027 0.1184 0.3418 0.3418 0.0611 0.3102 0.2959 0.2959 0.2682 0.2514 0.2514 0.2431 0.2367 0.2027 0.1910 0.1905 0.1726 0.1717 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.50278312 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402937.66871578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57910984 PAW double counting = 61303.37078471 -59681.71087109 entropy T*S EENTRO = -0.00211782 eigenvalues EBANDS = -2457.52738090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70467851 eV energy without entropy = -414.70256069 energy(sigma->0) = -414.70397257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11594 total energy-change (2. order) :-0.6071989E-01 (-0.4207298E-03) number of electron 674.0000009 magnetization -0.0504996 augmentation part 200.1302285 magnetization -0.1204575 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.266281 electrons x Angstroem Tr[quadrupol] -14406.505904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002074 eV added-field ion interaction -17.331487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49553E-01 rms(broyden)= 0.49552E-01 rms(prec ) = 0.58567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 23.8198 5.8869 2.7885 1.7871 1.7871 1.9326 1.9326 1.5113 1.5113 0.8989 0.8989 0.8385 0.8385 0.6526 0.6526 0.6964 0.6964 0.5606 0.5606 0.5125 0.2969 0.2969 0.0654 0.1201 0.3745 0.3745 0.1672 0.1741 0.1726 0.1901 0.1901 0.2028 0.3266 0.3047 0.3047 0.3023 0.2378 0.2592 0.2502 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.31873103 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402927.47330428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49080697 PAW double counting = 61304.55119503 -59682.88774339 entropy T*S EENTRO = -0.00222314 eigenvalues EBANDS = -2456.51459002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76539840 eV energy without entropy = -414.76317526 energy(sigma->0) = -414.76465736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12454 total energy-change (2. order) :-0.4021844E-02 (-0.7074225E-03) number of electron 674.0000009 magnetization 0.1280896 augmentation part 200.1213462 magnetization 0.1578125 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.332059 electrons x Angstroem Tr[quadrupol] -14406.849484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003226 eV added-field ion interaction -29.538757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29050E-01 rms(broyden)= 0.29047E-01 rms(prec ) = 0.30381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 23.5496 6.5012 2.8470 1.7780 1.7780 1.7507 1.7507 1.6648 1.6648 0.9002 0.9002 0.9657 0.9657 0.6523 0.6523 0.6879 0.6879 0.5567 0.5567 0.2919 0.2919 0.5096 0.0649 0.1212 0.3818 0.3818 0.3721 0.3270 0.3209 0.2993 0.2895 0.1672 0.1741 0.1726 0.2028 0.1899 0.1902 0.2379 0.2597 0.2490 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.11030934 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402946.62614486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.56688745 PAW double counting = 61297.52058265 -59675.75001518 entropy T*S EENTRO = -0.00166323 eigenvalues EBANDS = -2425.34110583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76942025 eV energy without entropy = -414.76775702 energy(sigma->0) = -414.76886584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10987 total energy-change (2. order) :-0.4994751E-01 (-0.1833479E-03) number of electron 674.0000009 magnetization 0.2871291 augmentation part 200.1165020 magnetization 0.2806252 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.333543 electrons x Angstroem Tr[quadrupol] -14406.511079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003255 eV added-field ion interaction -33.651461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18869E-01 rms(broyden)= 0.18869E-01 rms(prec ) = 0.19336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 23.4503 7.4550 2.8603 1.7842 1.7842 1.7969 1.7969 1.5279 1.5279 1.3519 1.1273 0.8989 0.8989 0.7092 0.7092 0.6500 0.6500 0.6192 0.6192 0.5535 0.5535 0.2944 0.2944 0.0675 0.4152 0.1149 0.3748 0.3510 0.3343 0.1672 0.1742 0.1726 0.2028 0.1899 0.1902 0.3037 0.2994 0.2821 0.2597 0.2379 0.2494 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.99757729 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402945.80691686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.52915345 PAW double counting = 61301.22753455 -59679.46061146 entropy T*S EENTRO = -0.00158076 eigenvalues EBANDS = -2422.05625338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81936776 eV energy without entropy = -414.81778700 energy(sigma->0) = -414.81884084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11817 total energy-change (2. order) :-0.5019546E-01 (-0.2956614E-03) number of electron 674.0000009 magnetization 0.2510023 augmentation part 200.1085963 magnetization 0.2054663 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.336014 electrons x Angstroem Tr[quadrupol] -14406.380271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003303 eV added-field ion interaction -32.898217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17348E-01 rms(broyden)= 0.17347E-01 rms(prec ) = 0.17897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 23.5064 8.6607 2.9047 1.7868 1.7868 2.1471 1.8146 1.8146 1.5350 1.5350 0.9005 0.9005 0.8713 0.8713 0.7154 0.7154 0.6470 0.6470 0.5521 0.5521 0.2940 0.2940 0.4945 0.4945 0.0682 0.1131 0.3899 0.3766 0.3340 0.3340 0.1672 0.1742 0.1726 0.1899 0.1902 0.2028 0.3066 0.2989 0.2787 0.2597 0.2379 0.2494 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.75077194 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402945.61342615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49792952 PAW double counting = 61304.69494616 -59682.92459062 entropy T*S EENTRO = -0.00165120 eigenvalues EBANDS = -2423.02527227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86956322 eV energy without entropy = -414.86791201 energy(sigma->0) = -414.86901281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11568 total energy-change (2. order) :-0.4737563E-01 (-0.1746158E-03) number of electron 674.0000009 magnetization 0.1547828 augmentation part 200.1054758 magnetization 0.1066561 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.341165 electrons x Angstroem Tr[quadrupol] -14406.408287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003405 eV added-field ion interaction -30.348759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13422E-01 rms(broyden)= 0.13421E-01 rms(prec ) = 0.13984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 23.5227 10.1562 2.9798 2.3929 1.7843 1.7843 1.8070 1.8070 1.6186 1.6186 0.9028 0.9028 0.9542 0.9542 0.7085 0.7085 0.6470 0.6470 0.5994 0.5994 0.5393 0.5393 0.2938 0.2938 0.0673 0.1151 0.4184 0.3701 0.3701 0.1672 0.1741 0.1726 0.1899 0.1902 0.2028 0.3330 0.2994 0.2994 0.3073 0.2704 0.2379 0.2595 0.2457 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.30012801 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402945.56256798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.45987837 PAW double counting = 61304.66009837 -59682.88462637 entropy T*S EENTRO = -0.00176855 eigenvalues EBANDS = -2425.63981011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91693885 eV energy without entropy = -414.91517030 energy(sigma->0) = -414.91634933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11116 total energy-change (2. order) :-0.4181346E-01 (-0.7726288E-04) number of electron 674.0000009 magnetization 0.1075533 augmentation part 200.1060825 magnetization 0.0740960 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.348746 electrons x Angstroem Tr[quadrupol] -14406.485056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003558 eV added-field ion interaction -28.942109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10106E-01 rms(broyden)= 0.10106E-01 rms(prec ) = 0.10828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2157 13.7165 9.8726 2.7997 2.1545 2.1545 1.3696 1.3696 1.6402 1.1231 0.8413 0.8413 0.8704 0.7556 0.7556 0.5826 0.5826 0.6446 0.6244 0.0497 0.3204 0.3204 0.5055 0.4656 0.1304 0.3710 0.3710 0.3468 0.1675 0.1742 0.1727 0.1891 0.2023 0.2271 0.3079 0.2983 0.2873 0.2466 0.2483 0.2608 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.70662526 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402945.98519646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.42081022 PAW double counting = 61302.64141445 -59680.86343563 entropy T*S EENTRO = -0.00179140 eigenvalues EBANDS = -2426.62890817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95875231 eV energy without entropy = -414.95696091 energy(sigma->0) = -414.95815518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.2783799E-01 (-0.4080157E-04) number of electron 674.0000009 magnetization 0.0567265 augmentation part 200.1080917 magnetization 0.0317558 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.354903 electrons x Angstroem Tr[quadrupol] -14406.600861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003685 eV added-field ion interaction -27.335248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70263E-02 rms(broyden)= 0.70261E-02 rms(prec ) = 0.76293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 13.3954 10.7470 3.1293 2.2522 2.2522 1.3793 1.3793 1.7147 1.1674 0.8416 0.8416 0.9148 0.9148 0.7445 0.7445 0.5811 0.5811 0.5763 0.5763 0.5197 0.0493 0.3242 0.3242 0.1330 0.3784 0.3784 0.3624 0.1676 0.1742 0.1727 0.1892 0.2024 0.3173 0.3080 0.3000 0.2274 0.2792 0.2605 0.2466 0.2483 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.31335949 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402946.67670738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39585755 PAW double counting = 61300.63573289 -59678.85504026 entropy T*S EENTRO = -0.00175406 eigenvalues EBANDS = -2427.54976794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98659030 eV energy without entropy = -414.98483624 energy(sigma->0) = -414.98600561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10917 total energy-change (2. order) :-0.2091944E-01 (-0.3959495E-04) number of electron 674.0000009 magnetization 0.0494125 augmentation part 200.1097688 magnetization 0.0351965 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.362900 electrons x Angstroem Tr[quadrupol] -14406.705058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003853 eV added-field ion interaction -26.868400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50931E-02 rms(broyden)= 0.50928E-02 rms(prec ) = 0.59500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 12.7726 11.5962 3.4134 2.2883 2.2883 1.4101 1.4101 1.7660 1.1916 0.8393 0.8393 0.9535 0.9535 0.7309 0.7309 0.6404 0.6404 0.5941 0.5941 0.0496 0.3236 0.3236 0.5120 0.4714 0.1338 0.3968 0.3662 0.3662 0.1676 0.1742 0.1727 0.1893 0.2024 0.2276 0.3114 0.3078 0.2951 0.2766 0.2624 0.2457 0.2483 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.78003933 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402947.90114563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37802647 PAW double counting = 61298.87525722 -59677.09406485 entropy T*S EENTRO = -0.00175077 eigenvalues EBANDS = -2426.79560092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00750974 eV energy without entropy = -415.00575897 energy(sigma->0) = -415.00692615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9588 total energy-change (2. order) :-0.7093959E-02 (-0.1363536E-04) number of electron 674.0000009 magnetization 0.0534099 augmentation part 200.1100195 magnetization 0.0402978 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.366916 electrons x Angstroem Tr[quadrupol] -14406.742781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003939 eV added-field ion interaction -27.165739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42256E-02 rms(broyden)= 0.42254E-02 rms(prec ) = 0.51272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 12.3619 12.3619 3.7366 2.2882 2.2882 1.4192 1.4192 1.6698 1.3803 0.8333 0.8333 1.0210 1.0210 0.8819 0.7258 0.7258 0.5854 0.5854 0.5990 0.5990 0.0497 0.3230 0.3230 0.4927 0.4165 0.1336 0.3657 0.3657 0.3518 0.1675 0.1742 0.1727 0.1891 0.2024 0.3071 0.3071 0.2968 0.2269 0.2766 0.2609 0.2449 0.2484 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.48261517 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402948.80342737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37311997 PAW double counting = 61297.96607680 -59676.18167079 entropy T*S EENTRO = -0.00175511 eigenvalues EBANDS = -2425.60129179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01460370 eV energy without entropy = -415.01284859 energy(sigma->0) = -415.01401866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) :-0.5328466E-02 (-0.1301917E-04) number of electron 674.0000009 magnetization 0.0276303 augmentation part 200.1096484 magnetization 0.0136075 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.370616 electrons x Angstroem Tr[quadrupol] -14406.788558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004018 eV added-field ion interaction -27.439707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38284E-02 rms(broyden)= 0.38282E-02 rms(prec ) = 0.42456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 12.7181 12.7181 4.0042 2.3080 2.3080 1.8130 1.8130 1.4205 1.4205 1.1130 0.8380 0.8380 0.9222 0.9222 0.7220 0.7220 0.7099 0.6164 0.6164 0.6411 0.0481 0.5420 0.3169 0.3169 0.5000 0.1288 0.3925 0.3698 0.3698 0.3321 0.1674 0.1734 0.1728 0.1889 0.2025 0.3073 0.3053 0.2263 0.2903 0.2745 0.2599 0.2439 0.2483 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.20856677 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402949.92246842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37179949 PAW double counting = 61297.40897468 -59675.62028045 entropy T*S EENTRO = -0.00176970 eigenvalues EBANDS = -2424.21648394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01993217 eV energy without entropy = -415.01816247 energy(sigma->0) = -415.01934227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8859 total energy-change (2. order) :-0.2324972E-02 (-0.6866293E-05) number of electron 674.0000009 magnetization 0.0229757 augmentation part 200.1095074 magnetization 0.0146194 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.374449 electrons x Angstroem Tr[quadrupol] -14406.829887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004102 eV added-field ion interaction -27.723485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27951E-02 rms(broyden)= 0.27948E-02 rms(prec ) = 0.31851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2442 11.4319 11.4319 3.5249 2.2543 2.2543 1.8543 1.8543 1.2988 1.2988 0.7731 0.7731 0.9885 0.9214 0.6870 0.6870 0.6239 0.6008 0.6008 0.0562 0.3011 0.3011 0.4680 0.1374 0.4030 0.4030 0.1672 0.1726 0.1748 0.1876 0.3613 0.3204 0.3204 0.3213 0.2922 0.2304 0.2753 0.2643 0.2595 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.92470571 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402950.83915379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37197511 PAW double counting = 61296.91645655 -59675.12497463 entropy T*S EENTRO = -0.00175695 eigenvalues EBANDS = -2423.02123855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02225714 eV energy without entropy = -415.02050019 energy(sigma->0) = -415.02167149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7787 total energy-change (2. order) :-0.8650293E-03 (-0.3185270E-05) number of electron 674.0000009 magnetization 0.0203270 augmentation part 200.1096663 magnetization 0.0130433 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.376845 electrons x Angstroem Tr[quadrupol] -14406.734475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004155 eV added-field ion interaction -30.149649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22737E-02 rms(broyden)= 0.22734E-02 rms(prec ) = 0.27076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2447 11.6154 11.6154 3.6639 2.3207 2.2064 2.2064 1.2981 1.2981 1.5752 1.0812 0.7793 0.7793 0.9524 0.7504 0.7504 0.6002 0.6002 0.5525 0.5525 0.2979 0.2979 0.0563 0.4547 0.1358 0.3980 0.3980 0.1672 0.1725 0.1750 0.1881 0.3421 0.3188 0.3188 0.3049 0.2303 0.2841 0.2751 0.2644 0.2605 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.49848937 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402951.21231325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37156064 PAW double counting = 61296.65833959 -59674.86553734 entropy T*S EENTRO = -0.00174886 eigenvalues EBANDS = -2420.22364173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02312217 eV energy without entropy = -415.02137331 energy(sigma->0) = -415.02253921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6564 total energy-change (2. order) :-0.3843857E-03 (-0.1081532E-05) number of electron 674.0000009 magnetization 0.0103634 augmentation part 200.1099934 magnetization 0.0036975 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.377705 electrons x Angstroem Tr[quadrupol] -14406.685003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004174 eV added-field ion interaction -31.345347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20963E-02 rms(broyden)= 0.20961E-02 rms(prec ) = 0.24256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 11.7367 11.7367 3.7358 2.5437 2.2157 2.2157 1.2999 1.2999 1.4294 1.4294 0.7915 0.7915 0.9694 0.8143 0.6698 0.6320 0.6320 0.6281 0.6281 0.0562 0.3017 0.3017 0.4516 0.1364 0.3974 0.3974 0.1672 0.1726 0.1748 0.1883 0.3461 0.3254 0.3254 0.3121 0.2922 0.2339 0.2339 0.2756 0.2643 0.2603 0.2461 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.30277204 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402951.30886498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37059389 PAW double counting = 61296.55939867 -59674.76699905 entropy T*S EENTRO = -0.00174726 eigenvalues EBANDS = -2418.93038928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02350655 eV energy without entropy = -415.02175930 energy(sigma->0) = -415.02292413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6725 total energy-change (2. order) :-0.4365041E-03 (-0.1139376E-05) number of electron 674.0000009 magnetization 0.0140660 augmentation part 200.1102958 magnetization 0.0095742 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.379132 electrons x Angstroem Tr[quadrupol] -14406.524394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004205 eV added-field ion interaction -34.857341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18234E-02 rms(broyden)= 0.18231E-02 rms(prec ) = 0.21756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 11.8365 11.8365 3.7823 2.5855 2.2153 2.2153 1.6472 1.6472 1.3068 1.3068 0.7868 0.7868 0.9706 0.9045 0.7075 0.7075 0.6510 0.6190 0.6190 0.0569 0.3051 0.3051 0.4581 0.4581 0.4060 0.4060 0.1360 0.3443 0.1672 0.1727 0.1747 0.1880 0.3234 0.3181 0.3094 0.2921 0.2287 0.2287 0.2760 0.2642 0.2592 0.2460 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.79074653 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402951.46371573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.36946474 PAW double counting = 61296.50513788 -59674.71343937 entropy T*S EENTRO = -0.00174996 eigenvalues EBANDS = -2415.26211656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02394306 eV energy without entropy = -415.02219310 energy(sigma->0) = -415.02335974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5662 total energy-change (2. order) :-0.4563286E-03 (-0.6333407E-06) number of electron 674.0000009 magnetization 0.0042818 augmentation part 200.1102120 magnetization -0.0006056 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.380096 electrons x Angstroem Tr[quadrupol] -14406.482110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004227 eV added-field ion interaction -36.080109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17717E-02 rms(broyden)= 0.17715E-02 rms(prec ) = 0.20030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2513 11.9136 11.9136 3.9333 2.8811 2.1592 2.1592 2.1342 1.2959 1.2959 1.4014 0.9911 0.9911 0.7859 0.7859 0.7327 0.7327 0.6573 0.6573 0.6148 0.6148 0.0578 0.2991 0.2991 0.4571 0.1221 0.4048 0.4048 0.1671 0.1726 0.1744 0.1883 0.3472 0.3365 0.3230 0.3163 0.2225 0.3004 0.2293 0.2921 0.2763 0.2634 0.2576 0.2463 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.56795739 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402951.76770146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.36948097 PAW double counting = 61296.76684160 -59674.97661663 entropy T*S EENTRO = -0.00174696 eigenvalues EBANDS = -2413.73434370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02439939 eV energy without entropy = -415.02265242 energy(sigma->0) = -415.02381706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6577 total energy-change (2. order) :-0.2700141E-03 (-0.6567849E-06) number of electron 674.0000009 magnetization 0.0010111 augmentation part 200.1104373 magnetization -0.0015202 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.379440 electrons x Angstroem Tr[quadrupol] -14407.299224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004212 eV added-field ion interaction -20.168236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19853E-02 rms(broyden)= 0.19850E-02 rms(prec ) = 0.24927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1099 10.3045 5.9324 4.0226 3.0143 2.0315 2.0315 1.6350 1.2576 1.2576 1.0504 1.0504 0.7088 0.7088 0.7594 0.7444 0.7444 0.6595 0.5803 0.0593 0.0593 0.4453 0.3586 0.3586 0.3870 0.3870 0.3419 0.3419 0.3378 0.1671 0.1737 0.1843 0.2021 0.2134 0.3102 0.2848 0.2848 0.2751 0.2379 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.47984454 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402951.95168731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.36933541 PAW double counting = 61296.75341418 -59674.96368127 entropy T*S EENTRO = -0.00174277 eigenvalues EBANDS = -2429.46188160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02466940 eV energy without entropy = -415.02292663 energy(sigma->0) = -415.02408848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4594 total energy-change (2. order) :-0.5701440E-05 (-0.2180996E-06) number of electron 674.0000009 magnetization 0.0010111 augmentation part 200.1104373 magnetization -0.0015202 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.379508 electrons x Angstroem Tr[quadrupol] -14407.698984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004214 eV added-field ion interaction -12.245682 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.40239724 Ewald energy TEWEN = 352955.80109610 -Hartree energ DENC = -402951.85414460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.36883355 PAW double counting = 61296.72630888 -59674.93657140 entropy T*S EENTRO = -0.00174388 eigenvalues EBANDS = -2437.48148430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02467510 eV energy without entropy = -415.02293122 energy(sigma->0) = -415.02409381 -------------------------------------------------------------------------------------------------------- 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 -73.7175 2 -73.7068 3 -73.7130 4 -73.7165 5 -73.7204 6 -73.7190 7 -73.7178 8 -73.7223 9 -73.7216 10 -73.7071 11 -73.7153 12 -73.7038 13 -73.7178 14 -73.7086 15 -73.7229 16 -73.7146 17 -74.2276 18 -74.2414 19 -74.2286 20 -74.2302 21 -74.2229 22 -74.2412 23 -74.2283 24 -74.2517 25 -74.2355 26 -74.2291 27 -74.2298 28 -74.2267 29 -74.2397 30 -74.2331 31 -74.2315 32 -74.2442 33 -74.2621 34 -74.2269 35 -74.2583 36 -74.2351 37 -74.2206 38 -74.2177 39 -74.2275 40 -74.2271 41 -74.2372 42 -74.2331 43 -74.2354 44 -74.2342 45 -74.2199 46 -74.2330 47 -74.2502 48 -74.2207 49 -73.7630 50 -73.6867 51 -73.7460 52 -73.7083 53 -73.7491 54 -73.6978 55 -73.7323 56 -73.7205 57 -73.7099 58 -73.7178 59 -73.7121 60 -73.7252 61 -73.7328 62 -73.7647 63 -73.7081 64 -73.7175 65 -38.3395 66 -38.3084 67 -39.2638 68 -39.7505 69 -75.7870 70 -75.9821 71 -77.4971 72 -77.1009 73 -95.3030 E-fermi : -0.0652 XC(G=0): -5.1376 alpha+bet : -5.4020 Fermi energy: -0.0651680466 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4982 1.00000 2 -21.3324 1.00000 3 -20.4271 1.00000 4 -19.1716 1.00000 5 -11.3884 1.00000 6 -9.6655 1.00000 7 -8.4480 1.00000 8 -8.4073 1.00000 9 -8.2828 1.00000 10 -7.8284 1.00000 11 -7.8275 1.00000 12 -7.8258 1.00000 13 -7.8217 1.00000 14 -7.8205 1.00000 15 -7.8174 1.00000 16 -7.4928 1.00000 17 -7.1908 1.00000 18 -7.1472 1.00000 19 -7.1331 1.00000 20 -6.8960 1.00000 21 -6.8947 1.00000 22 -6.8922 1.00000 23 -6.7535 1.00000 24 -6.7526 1.00000 25 -6.7513 1.00000 26 -6.7457 1.00000 27 -6.7392 1.00000 28 -6.7344 1.00000 29 -6.7329 1.00000 30 -6.7297 1.00000 31 -6.7290 1.00000 32 -6.2951 1.00000 33 -6.2911 1.00000 34 -6.2892 1.00000 35 -6.1088 1.00000 36 -5.9996 1.00000 37 -5.9951 1.00000 38 -5.9916 1.00000 39 -5.9905 1.00000 40 -5.9854 1.00000 41 -5.9828 1.00000 42 -5.9806 1.00000 43 -5.9786 1.00000 44 -5.9772 1.00000 45 -5.9742 1.00000 46 -5.9735 1.00000 47 -5.9723 1.00000 48 -5.9671 1.00000 49 -5.9660 1.00000 50 -5.9518 1.00000 51 -5.8918 1.00000 52 -5.8833 1.00000 53 -5.8765 1.00000 54 -5.8250 1.00000 55 -5.8221 1.00000 56 -5.8202 1.00000 57 -5.8185 1.00000 58 -5.8181 1.00000 59 -5.8137 1.00000 60 -5.6521 1.00000 61 -5.6357 1.00000 62 -5.6267 1.00000 63 -5.6243 1.00000 64 -5.6220 1.00000 65 -5.6172 1.00000 66 -5.5065 1.00000 67 -5.5046 1.00000 68 -5.4982 1.00000 69 -5.4964 1.00000 70 -5.4959 1.00000 71 -5.4925 1.00000 72 -5.3135 1.00000 73 -5.1570 1.00000 74 -5.1538 1.00000 75 -5.1511 1.00000 76 -5.1497 1.00000 77 -5.1477 1.00000 78 -5.1369 1.00000 79 -5.0696 1.00000 80 -5.0561 1.00000 81 -5.0408 1.00000 82 -5.0016 1.00000 83 -4.9968 1.00000 84 -4.9919 1.00000 85 -4.9857 1.00000 86 -4.9815 1.00000 87 -4.9764 1.00000 88 -4.9536 1.00000 89 -4.9505 1.00000 90 -4.9479 1.00000 91 -4.9441 1.00000 92 -4.9432 1.00000 93 -4.9413 1.00000 94 -4.7137 1.00000 95 -4.5600 1.00000 96 -4.5524 1.00000 97 -4.5441 1.00000 98 -4.5363 1.00000 99 -4.5319 1.00000 100 -4.5292 1.00000 101 -4.5180 1.00000 102 -4.4912 1.00000 103 -4.4857 1.00000 104 -4.4842 1.00000 105 -4.4812 1.00000 106 -4.4782 1.00000 107 -4.4763 1.00000 108 -4.4745 1.00000 109 -4.4718 1.00000 110 -4.4705 1.00000 111 -4.4686 1.00000 112 -4.4623 1.00000 113 -4.4210 1.00000 114 -4.3537 1.00000 115 -4.3454 1.00000 116 -4.3428 1.00000 117 -4.3410 1.00000 118 -4.3391 1.00000 119 -4.3323 1.00000 120 -4.0929 1.00000 121 -4.0835 1.00000 122 -4.0614 1.00000 123 -4.0557 1.00000 124 -4.0518 1.00000 125 -4.0451 1.00000 126 -4.0388 1.00000 127 -4.0352 1.00000 128 -4.0315 1.00000 129 -3.9682 1.00000 130 -3.9653 1.00000 131 -3.9631 1.00000 132 -3.9254 1.00000 133 -3.9053 1.00000 134 -3.9044 1.00000 135 -3.8968 1.00000 136 -3.8959 1.00000 137 -3.8838 1.00000 138 -3.8802 1.00000 139 -3.7941 1.00000 140 -3.7588 1.00000 141 -3.7528 1.00000 142 -3.7498 1.00000 143 -3.7470 1.00000 144 -3.7421 1.00000 145 -3.7308 1.00000 146 -3.7302 1.00000 147 -3.7269 1.00000 148 -3.6395 1.00000 149 -3.6180 1.00000 150 -3.6170 1.00000 151 -3.5307 1.00000 152 -3.5215 1.00000 153 -3.5199 1.00000 154 -3.5144 1.00000 155 -3.5091 1.00000 156 -3.5035 1.00000 157 -3.4618 1.00000 158 -3.4255 1.00000 159 -3.4209 1.00000 160 -3.4166 1.00000 161 -3.2695 1.00000 162 -3.2648 1.00000 163 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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. 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-.122E+02 0.218E-02 -.256E-02 -.422E-02 ----------------------------------------------------------------------------------------------- -.419E+02 -.111E+02 -.145E+01 -.171E-12 -.270E-12 0.293E-10 0.419E+02 0.111E+02 0.126E+01 -.114E-01 0.237E-01 0.187E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00279 6.36695 0.01942 0.004118 -0.001921 -0.007279 9.61914 8.76697 0.01409 0.004209 -0.004560 0.003736 8.23366 6.36743 0.01912 -0.002186 -0.004967 -0.026252 6.84535 8.76789 0.02361 -0.001172 -0.003083 -0.013126 12.38797 3.96505 0.02108 0.006229 -0.003556 -0.011827 11.00513 1.56281 0.02949 -0.001397 -0.001394 -0.005438 9.61920 3.96486 0.02204 -0.001047 -0.004393 -0.018474 2.69074 1.56577 0.02251 0.000081 0.007020 0.004640 15.16014 8.76687 0.02729 0.003393 -0.002239 -0.005141 13.77222 6.36774 0.01577 0.002509 -0.000638 -0.006056 12.38803 8.76584 0.02066 0.002267 -0.003576 0.002968 5.45906 6.36731 0.01435 0.001151 -0.005305 -0.014079 8.23163 1.56184 0.02562 0.000696 0.000431 -0.004276 6.84767 3.96344 0.01849 -0.001934 -0.000855 -0.011540 5.46053 1.56368 0.02725 0.001401 -0.000424 -0.001195 4.07391 3.96374 0.01932 0.002677 -0.001205 -0.016927 12.38901 7.16218 2.31747 0.002604 -0.002924 0.001441 11.00642 4.75893 2.31618 0.001061 0.001354 -0.019538 9.62071 7.16506 2.31295 -0.001294 0.002191 -0.006900 13.77506 4.76110 2.30848 0.013179 0.003542 0.007386 11.00549 9.56140 2.32204 -0.001069 -0.001539 0.004450 4.08196 2.36407 2.32641 0.005495 0.009247 -0.007711 8.23717 9.56801 2.31278 -0.002107 0.001181 -0.006393 12.39687 2.35964 2.32233 0.001881 0.011208 0.004360 8.23462 4.75991 2.30858 -0.004943 0.009341 -0.019013 6.84485 7.16290 2.30763 0.005639 0.002381 0.000205 5.46114 4.75904 2.30549 -0.004550 0.011149 0.003272 15.16030 7.16063 2.31262 0.005183 -0.003160 -0.000912 9.62063 2.35665 2.31908 -0.001879 0.006186 -0.002733 13.77378 9.56174 2.32508 0.006923 0.000817 -0.005075 6.84715 2.36058 2.32236 -0.000116 0.001188 -0.009945 16.54848 9.55935 2.32965 0.003908 -0.002834 -0.003308 5.46637 3.15767 4.58306 -0.023721 -0.004116 -0.056891 4.07025 5.55532 4.55293 0.015852 0.007821 -0.002750 2.68908 3.15525 4.57949 0.029759 0.011697 0.016410 12.38670 5.55251 4.57062 0.001184 0.008178 -0.015912 6.84597 0.75705 4.58750 0.006083 0.007428 -0.014439 11.00383 7.95903 4.58165 0.004062 0.010209 -0.021877 4.07588 0.76166 4.58442 0.000187 -0.000650 -0.013351 13.77623 7.96483 4.57518 -0.001371 -0.005638 -0.008172 9.62653 5.55598 4.56193 0.002370 0.002994 -0.037054 8.24381 3.15145 4.56505 -0.026117 0.022409 0.000308 6.85066 5.56151 4.54677 0.002527 -0.017997 -0.006727 11.01271 3.14458 4.57458 -0.011850 0.024325 -0.016503 8.23205 7.97868 4.55680 0.007535 0.002913 -0.023217 1.30451 0.75970 4.58724 0.004580 -0.002934 -0.023495 5.46125 7.96089 4.57896 0.000713 -0.003357 -0.023984 9.62147 0.75511 4.58878 -0.006184 0.006702 -0.018462 6.84589 3.94568 6.83090 0.028972 0.070929 0.100889 5.45508 1.54392 6.88958 0.020426 0.026213 -0.008114 4.04967 3.95271 6.85535 0.066845 0.041450 0.034795 8.23375 1.54800 6.88270 0.004229 0.041587 0.019089 5.46058 6.36542 6.82892 0.007590 -0.000972 -0.037299 15.15692 8.75818 6.89022 0.009838 -0.000677 -0.010968 13.75900 6.36437 6.84348 0.004751 0.009330 0.008487 12.38767 8.75730 6.88786 0.001169 0.009844 -0.010875 2.68293 1.55011 6.89004 0.006358 0.000771 -0.014176 12.38380 3.95318 6.88053 -0.000049 0.009474 -0.022442 11.00329 1.55061 6.89377 -0.001813 0.010885 -0.027199 9.64004 3.95183 6.85184 -0.073313 0.002601 0.020386 9.62072 8.76404 6.88282 -0.004883 -0.003103 -0.029560 8.25537 6.38742 6.80967 -0.047294 -0.123842 0.174131 6.84944 8.76369 6.88426 0.001204 -0.009335 -0.032052 11.00681 6.35934 6.88129 0.005449 0.003042 -0.042386 8.27320 3.75024 9.34819 -2.018316 3.956705 -0.139208 8.14541 5.42841 8.73787 -1.187670 -1.518938 1.446741 5.56287 4.81663 9.51975 -0.046773 0.438904 -0.029964 4.68952 6.13616 9.48555 0.095701 -0.304769 0.039689 7.64629 4.75610 9.44781 2.289871 -0.997993 -4.580867 4.66666 5.17233 9.30312 -0.092794 -0.068466 -0.002152 8.76096 3.60118 10.91747 0.022914 -0.807757 1.359833 6.38305 4.90813 11.49528 2.548741 -1.698276 0.198687 7.61200 4.04276 11.72525 -1.697675 0.823749 2.041331 ----------------------------------------------------------------------------------- total drift: -0.000003 -0.000251 -0.006809 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.7313007863 eV energy without entropy= -452.7295569105 energy(sigma->0) = -452.73071949 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.275 7.192 7.833 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.193 7.835 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.197 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.274 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 0.274 7.194 7.834 48 0.365 0.273 7.199 7.837 49 0.365 0.215 7.212 7.793 50 0.374 0.213 7.207 7.794 51 0.364 0.212 7.207 7.784 52 0.375 0.215 7.204 7.795 53 0.368 0.215 7.213 7.796 54 0.375 0.214 7.205 7.793 55 0.376 0.216 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.215 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.376 0.217 7.211 7.804 61 0.376 0.217 7.201 7.794 62 0.383 0.227 7.216 7.827 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.203 7.794 65 0.926 0.433 0.224 1.582 66 1.050 0.534 0.256 1.839 67 1.148 0.641 0.344 2.133 68 1.170 0.619 0.345 2.134 69 0.153 0.620 0.000 0.773 70 0.147 0.638 0.000 0.786 71 0.157 0.622 0.000 0.778 72 0.158 0.612 0.000 0.770 73 0.532 0.671 0.099 1.302 -------------------------------------------------- tot 29.13 21.01 462.12 512.26 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 0.000 0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 15 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 0.000 0.000 0.000 66 0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 -0.000 0.000 -0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6132.894 User time (sec): 4787.868 System time (sec): 1345.026 Elapsed time (sec): 6137.870 Maximum memory used (kb): 215144. Average memory used (kb): N/A Minor page faults: 208422 Major page faults: 7 Voluntary context switches: 3520