vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 17:56:22 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- 10 2.77 11 2.77 3 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 2.78 26 2.79 25 2.80 19 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 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 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 32 2.80 24 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 2.78 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 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 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 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 2.79 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 2.78 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80 22 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 0.745 0.746 0.080- 40 2.77 36 2.77 19 2.77 21 2.77 28 2.77 38 2.77 30 2.77 18 2.77 20 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 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 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 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 38 2.77 17 2.77 37 2.77 31 2.77 39 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 23 2.77 24 2.77 20 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 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 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 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 19 2.78 26 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 47 2.77 27 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 26 2.77 40 2.77 30 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 25 2.77 18 2.77 31 2.77 48 2.78 24 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 29 2.77 17 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 2.75 22 2.76 27 2.77 33 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 29 2.77 26 2.77 46 2.77 28 2.77 30 2.77 23 2.78 24 2.78 6 2.80 4 2.80 9 2.80 33 0.329 0.329 0.158- 49 2.75 22 2.76 37 2.77 31 2.77 39 2.77 43 2.77 34 2.77 35 2.77 42 2.77 27 2.79 51 2.80 50 2.81 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 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 39 2.77 44 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 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 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.77 48 2.78 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.78 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.77 41 2.78 43 2.78 49 2.78 60 2.79 52 2.82 43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 34 2.78 42 2.78 45 2.78 53 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 62 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 2.75 35 2.77 39 2.77 47 2.77 24 2.77 32 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 47 2.76 42 2.76 44 2.77 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78 37 2.78 52 2.79 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.73 33 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80 60 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.80 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 68 2.76 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79 62 2.80 51 2.80 54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 52 2.77 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 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 35 2.80 44 2.81 36 2.81 59 0.912 0.162 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 2.82 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.79 52 2.79 42 2.79 49 2.80 62 2.81 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 0.666 0.234- 66 2.27 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.80 60 2.81 49 2.82 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.543 0.401 0.320- 69 1.02 66 1.59 66 0.450 0.558 0.303- 69 0.95 65 1.59 62 2.27 49 2.73 67 0.251 0.501 0.326- 70 0.97 68 1.55 68 0.105 0.633 0.325- 70 0.97 67 1.55 53 2.76 69 0.444 0.483 0.317- 66 0.95 65 1.02 70 0.153 0.532 0.322- 68 0.97 67 0.97 71 0.595 0.388 0.382- 72 0.332 0.518 0.399- 73 0.473 0.408 0.406- 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660952180 0.663140540 0.000629150 0.411158880 0.913070040 0.000452180 0.411131350 0.663162210 0.000544540 0.160882520 0.913206360 0.000686080 0.911025250 0.412950350 0.000692020 0.911336950 0.162780340 0.000970920 0.661246490 0.412917490 0.000669460 0.161242790 0.163167090 0.000813980 0.910918540 0.913073430 0.000816890 0.910683690 0.663185020 0.000495870 0.660996030 0.912921880 0.000675680 0.160853650 0.663149310 0.000385270 0.661222980 0.162628590 0.000835830 0.411289100 0.412777570 0.000544790 0.411151940 0.162879390 0.000966340 0.161128430 0.412808530 0.000678000 0.744581480 0.745981040 0.079756300 0.745062870 0.495745660 0.079622160 0.494723530 0.746323320 0.079542490 0.994693130 0.495962880 0.079504410 0.494842330 0.995879220 0.079904640 0.245251840 0.246463930 0.080211550 0.244747330 0.996710910 0.079540480 0.995449110 0.246009430 0.079951960 0.494968570 0.495803100 0.079315120 0.244447040 0.746165080 0.079255770 0.244838520 0.495778370 0.079324880 0.994541180 0.745871050 0.079485320 0.745055360 0.245591270 0.079736100 0.744484190 0.995955580 0.079970520 0.494688150 0.245997340 0.079915250 0.994786350 0.995919090 0.080042080 0.328660000 0.329328230 0.157894450 0.077907110 0.578875450 0.156700930 0.078629470 0.328971820 0.157816790 0.828215080 0.578490090 0.157313030 0.578032960 0.079020740 0.157874060 0.578079800 0.829180530 0.157648420 0.328055730 0.079561090 0.157808710 0.827889800 0.829703650 0.157411740 0.579075570 0.578920890 0.156845730 0.579351540 0.328461640 0.156988670 0.328484090 0.579540990 0.156301380 0.829843330 0.327680880 0.157292560 0.326931710 0.831418790 0.156657260 0.078231670 0.079497260 0.157836530 0.077828130 0.829818700 0.157248840 0.828473280 0.078971200 0.157836660 0.411661340 0.411866650 0.235131850 0.411634180 0.161122580 0.237202120 0.159204720 0.412845660 0.236380750 0.662082030 0.161583680 0.236770970 0.160835670 0.664174060 0.234548140 0.911105690 0.912547910 0.237062150 0.909700640 0.663347630 0.235626460 0.661358300 0.912396330 0.237065790 0.161365090 0.161872690 0.237221020 0.911260920 0.412107190 0.236827790 0.911806860 0.161824430 0.237205620 0.664142130 0.411956180 0.235341440 0.411385950 0.913196680 0.236858700 0.412059300 0.665938800 0.234265190 0.161445130 0.913145700 0.236808120 0.661737210 0.662685980 0.236786050 0.542620970 0.400630960 0.319758010 0.450329580 0.557769590 0.303431900 0.251127700 0.501201550 0.326329750 0.104553330 0.633153000 0.324858980 0.444271660 0.483312990 0.317235760 0.152678680 0.532245860 0.322170360 0.595138380 0.387606280 0.382126370 0.331731270 0.518298110 0.399245060 0.472856330 0.408071570 0.406111290 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 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) 0.66095218 0.66314054 0.00062915 0.41115888 0.91307004 0.00045218 0.41113135 0.66316221 0.00054454 0.16088252 0.91320636 0.00068608 0.91102525 0.41295035 0.00069202 0.91133695 0.16278034 0.00097092 0.66124649 0.41291749 0.00066946 0.16124279 0.16316709 0.00081398 0.91091854 0.91307343 0.00081689 0.91068369 0.66318502 0.00049587 0.66099603 0.91292188 0.00067568 0.16085365 0.66314931 0.00038527 0.66122298 0.16262859 0.00083583 0.41128910 0.41277757 0.00054479 0.41115194 0.16287939 0.00096634 0.16112843 0.41280853 0.00067800 0.74458148 0.74598104 0.07975630 0.74506287 0.49574566 0.07962216 0.49472353 0.74632332 0.07954249 0.99469313 0.49596288 0.07950441 0.49484233 0.99587922 0.07990464 0.24525184 0.24646393 0.08021155 0.24474733 0.99671091 0.07954048 0.99544911 0.24600943 0.07995196 0.49496857 0.49580310 0.07931512 0.24444704 0.74616508 0.07925577 0.24483852 0.49577837 0.07932488 0.99454118 0.74587105 0.07948532 0.74505536 0.24559127 0.07973610 0.74448419 0.99595558 0.07997052 0.49468815 0.24599734 0.07991525 0.99478635 0.99591909 0.08004208 0.32866000 0.32932823 0.15789445 0.07790711 0.57887545 0.15670093 0.07862947 0.32897182 0.15781679 0.82821508 0.57849009 0.15731303 0.57803296 0.07902074 0.15787406 0.57807980 0.82918053 0.15764842 0.32805573 0.07956109 0.15780871 0.82788980 0.82970365 0.15741174 0.57907557 0.57892089 0.15684573 0.57935154 0.32846164 0.15698867 0.32848409 0.57954099 0.15630138 0.82984333 0.32768088 0.15729256 0.32693171 0.83141879 0.15665726 0.07823167 0.07949726 0.15783653 0.07782813 0.82981870 0.15724884 0.82847328 0.07897120 0.15783666 0.41166134 0.41186665 0.23513185 0.41163418 0.16112258 0.23720212 0.15920472 0.41284566 0.23638075 0.66208203 0.16158368 0.23677097 0.16083567 0.66417406 0.23454814 0.91110569 0.91254791 0.23706215 0.90970064 0.66334763 0.23562646 0.66135830 0.91239633 0.23706579 0.16136509 0.16187269 0.23722102 0.91126092 0.41210719 0.23682779 0.91180686 0.16182443 0.23720562 0.66414213 0.41195618 0.23534144 0.41138595 0.91319668 0.23685870 0.41205930 0.66593880 0.23426519 0.16144513 0.91314570 0.23680812 0.66173721 0.66268598 0.23678605 0.54262097 0.40063096 0.31975801 0.45032958 0.55776959 0.30343190 0.25112770 0.50120155 0.32632975 0.10455333 0.63315300 0.32485898 0.44427166 0.48331299 0.31723576 0.15267868 0.53224586 0.32217036 0.59513838 0.38760628 0.38212637 0.33173127 0.51829811 0.39924506 0.47285633 0.40807157 0.40611129 position of ions in cartesian coordinates (Angst): 11.00399616 6.36716810 0.01827832 9.62003454 8.76687532 0.01313692 8.23437793 6.36737616 0.01582020 6.84600145 8.76818420 0.01993228 12.38961443 3.96495786 0.02010485 11.00626545 1.56294138 0.02820757 9.62016035 3.96464235 0.01944943 2.69219105 1.56665477 0.02364808 15.16083830 8.76690787 0.02373262 13.77299080 6.36759518 0.01440622 12.38913252 8.76545275 0.01963013 5.45950279 6.36725230 0.01119302 8.23243586 1.56148434 0.02428288 6.84813233 3.96329890 0.01582746 5.46131375 1.56389241 0.02807451 4.07479782 3.96359617 0.01969754 12.39040789 7.16256418 2.31711286 11.00857786 4.75992005 2.31321577 9.62215540 7.16585060 2.31090116 13.77740754 4.76200569 2.30979485 11.00687301 9.56197068 2.32142249 4.08534273 2.36643242 2.33033897 8.23870539 9.56995618 2.31084277 12.40018473 2.36206852 2.32279725 8.23612599 4.76047156 2.30429552 6.84648799 7.16433125 2.30257125 5.46282225 4.76023412 2.30457907 15.16107616 7.16150811 2.30924024 9.62177642 2.35805354 2.31652600 13.77505044 9.56270385 2.32333647 6.84823143 2.36195244 2.32173074 16.54992297 9.56235349 2.32541546 5.46943464 3.16205702 4.58721456 4.07271499 5.55809376 4.55253992 2.69539562 3.15863494 4.58495835 12.38916759 5.55439371 4.57032290 6.84664062 0.75872052 4.58662218 11.00563271 7.96140712 4.58006679 4.07816367 0.76390871 4.58472360 13.77815088 7.96642988 4.57319067 9.62937108 5.55853006 4.55674671 8.24402257 3.15373643 4.56089946 6.85452609 5.56448397 4.54093203 11.01687169 3.14623993 4.56972820 8.23358683 7.98289786 4.55127120 1.30803567 0.76329584 4.58553184 5.46293054 7.96753454 4.56845803 9.62297257 0.75824486 4.58553562 6.84720967 3.95455267 6.83114730 5.45692151 1.54702433 6.89129363 4.05367567 3.96395267 6.86743085 8.23616766 1.55145160 6.87876768 5.46498410 6.37709148 6.81418911 15.16000002 8.76186207 6.88722717 13.76299325 6.36915648 6.84551691 12.39023561 8.76040666 6.88733292 2.68637154 1.55422654 6.89184272 12.38755327 3.95686223 6.88041844 11.00617625 1.55376317 6.89139532 9.64693504 3.95541230 6.83723639 9.62325407 8.76809125 6.88131645 8.26005790 6.39403569 6.80596873 6.85190279 8.76760177 6.87984698 11.01017988 6.36280363 6.87920580 8.23686141 3.84667279 9.28974133 8.08472611 5.35544508 8.81542846 5.56261288 4.81230498 9.48066623 4.66902380 6.07924164 9.43793681 7.60481617 4.64054731 9.21646389 4.64321108 5.11037805 9.35982592 8.74691499 3.72161585 11.10169260 6.55103045 4.97645822 11.59903183 7.50463452 3.91811407 11.79851237 -------------------------------------------------------------------------------------------------------- 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 4625 (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) : 0.4226482E+04 (-0.2538616E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14406.836490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005134 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741523 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -403246.22517203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77138571 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00087332 eigenvalues EBANDS = 2466.65163420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.48173067 eV energy without entropy = 4226.48085736 energy(sigma->0) = 4226.48143957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4329573E+04 (-0.3929133E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14406.836490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005134 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741523 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -403246.22517203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77138571 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00518994 eigenvalues EBANDS = -1862.91541382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.09138060 eV energy without entropy = -103.08619067 energy(sigma->0) = -103.08965062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3237474E+03 (-0.3023320E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14406.836490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005134 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741523 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -403246.22517203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77138571 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00933459 eigenvalues EBANDS = -2186.67732373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.83876599 eV energy without entropy = -426.84810058 energy(sigma->0) = -426.84187752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8500661E+01 (-0.8398921E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14406.836490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005134 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741523 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -403246.22517203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77138571 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01104231 eigenvalues EBANDS = -2195.17969208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.33942662 eV energy without entropy = -435.35046892 energy(sigma->0) = -435.34310739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2905655E+00 (-0.2898124E+00) number of electron 674.0000008 magnetization 69.8704291 augmentation part 188.3416809 magnetization 53.6432506 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14406.836490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10013E+02 rms(broyden)= 0.10013E+02 rms(prec ) = 0.10089E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741523 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -403246.22517203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77138571 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01111221 eigenvalues EBANDS = -2195.47032753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.62999217 eV energy without entropy = -435.64110438 energy(sigma->0) = -435.63369624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4599312E+02 (-0.1115164E+02) number of electron 674.0000009 magnetization 67.2298622 augmentation part 199.4831592 magnetization 50.5556603 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.869941 electrons x Angstroem Tr[quadrupol] -14393.519872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022140 eV added-field ion interaction 9.908409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73679E+01 rms(broyden)= 0.73673E+01 rms(prec ) = 0.79407E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8922 0.8922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.53855011 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402403.99284525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35491072 PAW double counting = 52126.91680654 -50418.90505310 entropy T*S EENTRO = 0.00742471 eigenvalues EBANDS = -2916.33033164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.63686736 eV energy without entropy = -389.64429206 energy(sigma->0) = -389.63934226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.4412459E+03 (-0.4720907E+02) number of electron 674.0000008 magnetization 65.7585490 augmentation part 181.0591655 magnetization 45.6594815 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.742301 electrons x Angstroem Tr[quadrupol] -14399.670083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.329885 eV added-field ion interaction -358.422864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15243E+02 rms(broyden)= 0.15243E+02 rms(prec ) = 0.20619E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5926 1.0453 0.1399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 993.89953174 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -403219.88952442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.16622395 PAW double counting = 55955.78689777 -54279.42911579 entropy T*S EENTRO = 0.00846590 eigenvalues EBANDS = -2133.19890967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -830.88275997 eV energy without entropy = -830.89122587 energy(sigma->0) = -830.88558193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9987 total energy-change (2. order) : 0.3332494E+03 (-0.1148321E+02) number of electron 674.0000009 magnetization 62.8789535 augmentation part 195.4918416 magnetization 50.9722101 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.020786 electrons x Angstroem Tr[quadrupol] -14408.884787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.119464 eV added-field ion interaction 89.337903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91958E+01 rms(broyden)= 0.91955E+01 rms(prec ) = 0.10306E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6174 1.3764 0.3152 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1442.87071999 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402984.26739242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.58600479 PAW double counting = 57894.15976017 -56242.06947738 entropy T*S EENTRO = -0.00490255 eigenvalues EBANDS = -2459.68172944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.63334630 eV energy without entropy = -497.62844375 energy(sigma->0) = -497.63171211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.7002158E+02 (-0.6697462E+01) number of electron 674.0000009 magnetization 60.0119885 augmentation part 199.4672286 magnetization 50.0769343 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.690483 electrons x Angstroem Tr[quadrupol] -14386.866540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013948 eV added-field ion interaction -24.345512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61521E+01 rms(broyden)= 0.61518E+01 rms(prec ) = 0.84244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7148 1.6968 0.6763 0.3670 0.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.29282125 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402359.98700643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.30563612 PAW double counting = 60753.76968532 -59132.29882785 entropy T*S EENTRO = 0.00165471 eigenvalues EBANDS = -2874.46940324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.61176957 eV energy without entropy = -427.61342428 energy(sigma->0) = -427.61232114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) : 0.4805496E+02 (-0.3957146E+01) number of electron 674.0000009 magnetization 57.9156040 augmentation part 200.1033058 magnetization 43.1634858 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.287058 electrons x Angstroem Tr[quadrupol] -14415.395751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.153021 eV added-field ion interaction -107.933340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36095E+01 rms(broyden)= 0.36094E+01 rms(prec ) = 0.51759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7172 1.8130 0.6515 0.6515 0.3481 0.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1245.56592049 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -403029.24548505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.07482826 PAW double counting = 61339.16787017 -59711.69242278 entropy T*S EENTRO = -0.01257655 eigenvalues EBANDS = -2084.18861585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.55681075 eV energy without entropy = -379.54423421 energy(sigma->0) = -379.55261857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.8448326E+01 (-0.2276660E+01) number of electron 674.0000009 magnetization 56.2228849 augmentation part 200.2892452 magnetization 40.1861930 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.565247 electrons x Angstroem Tr[quadrupol] -14427.612222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009347 eV added-field ion interaction -28.362246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46520E+01 rms(broyden)= 0.46515E+01 rms(prec ) = 0.60703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6870 2.1247 0.6736 0.4764 0.4764 0.1225 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.28068843 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -403208.99180363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.11408377 PAW double counting = 61896.70623741 -60271.31404100 entropy T*S EENTRO = -0.01506465 eigenvalues EBANDS = -1990.55890796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.00513707 eV energy without entropy = -387.99007242 energy(sigma->0) = -388.00011552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.1265992E+02 (-0.6306216E+00) number of electron 674.0000009 magnetization 55.4062344 augmentation part 200.4130993 magnetization 39.5002008 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.176504 electrons x Angstroem Tr[quadrupol] -14422.293099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000911 eV added-field ion interaction -8.329760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30447E+01 rms(broyden)= 0.30446E+01 rms(prec ) = 0.38864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 2.0176 0.5922 0.5922 0.5107 0.5107 0.1223 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32161009 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -403098.25171494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.91943453 PAW double counting = 62632.82406824 -61015.92179293 entropy T*S EENTRO = 0.00250168 eigenvalues EBANDS = -2099.01299256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.34521534 eV energy without entropy = -375.34771702 energy(sigma->0) = -375.34604923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.2405044E+01 (-0.3600997E+00) number of electron 674.0000009 magnetization 54.5172730 augmentation part 201.1592063 magnetization 38.3409436 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.246890 electrons x Angstroem Tr[quadrupol] -14413.421236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001783 eV added-field ion interaction 9.441636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21505E+01 rms(broyden)= 0.21504E+01 rms(prec ) = 0.27864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6320 2.0539 0.6286 0.6286 0.5521 0.1224 0.4101 0.4101 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.09213425 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402884.34441927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18035117 PAW double counting = 62335.88796042 -60717.65037308 entropy T*S EENTRO = 0.00139583 eigenvalues EBANDS = -2327.88089103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.94017116 eV energy without entropy = -372.94156699 energy(sigma->0) = -372.94063644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) :-0.7992419E+00 (-0.1815490E+00) number of electron 674.0000009 magnetization 52.8737430 augmentation part 201.1632014 magnetization 37.2766846 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.395985 electrons x Angstroem Tr[quadrupol] -14408.103377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004587 eV added-field ion interaction 13.961887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13557E+01 rms(broyden)= 0.13556E+01 rms(prec ) = 0.15078E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6360 2.1056 0.7750 0.7750 0.5502 0.4494 0.4494 0.1223 0.2691 0.2279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.60958078 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402784.73446210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.10815501 PAW double counting = 62414.05427065 -60796.61022527 entropy T*S EENTRO = -0.01757515 eigenvalues EBANDS = -2428.92282750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.73941304 eV energy without entropy = -373.72183789 energy(sigma->0) = -373.73355465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.4769857E+01 (-0.1260127E+00) number of electron 674.0000009 magnetization 51.0399290 augmentation part 201.1700163 magnetization 35.6518953 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.528418 electrons x Angstroem Tr[quadrupol] -14403.368300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008169 eV added-field ion interaction 15.478128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13753E+01 rms(broyden)= 0.13752E+01 rms(prec ) = 0.15595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6472 2.0539 0.8036 0.8036 0.6822 0.6822 0.4301 0.4301 0.1223 0.2516 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.12224071 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402709.24638171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30600532 PAW double counting = 62602.43428370 -60986.13218474 entropy T*S EENTRO = -0.01071702 eigenvalues EBANDS = -2505.75618725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.50927043 eV energy without entropy = -378.49855342 energy(sigma->0) = -378.50569810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10535 total energy-change (2. order) :-0.3486141E+01 (-0.1404286E+00) number of electron 674.0000009 magnetization 48.7938945 augmentation part 200.8175046 magnetization 33.2803217 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.415137 electrons x Angstroem Tr[quadrupol] -14404.385587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005042 eV added-field ion interaction 10.921340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12041E+01 rms(broyden)= 0.12040E+01 rms(prec ) = 0.13849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6777 1.9603 1.0982 1.0982 0.7464 0.7464 0.4246 0.4246 0.1223 0.3622 0.2760 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.56857954 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402754.36823486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.17999767 PAW double counting = 62577.74004039 -60959.07945577 entropy T*S EENTRO = -0.00663575 eigenvalues EBANDS = -2459.80337284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99541106 eV energy without entropy = -381.98877532 energy(sigma->0) = -381.99319915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) :-0.4638571E+01 (-0.1866591E+00) number of electron 674.0000009 magnetization 46.0800620 augmentation part 200.3852537 magnetization 31.0363697 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.247452 electrons x Angstroem Tr[quadrupol] -14406.574341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001791 eV added-field ion interaction 5.771629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93057E+00 rms(broyden)= 0.93054E+00 rms(prec ) = 0.10140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6994 2.0360 1.3333 1.3333 0.7220 0.7220 0.6502 0.3843 0.3843 0.1223 0.2784 0.2362 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.42211890 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402826.43251252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.85737892 PAW double counting = 62510.34068202 -60889.11001025 entropy T*S EENTRO = -0.00452618 eigenvalues EBANDS = -2386.48078343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.63398198 eV energy without entropy = -386.62945580 energy(sigma->0) = -386.63247326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10755 total energy-change (2. order) :-0.4030095E+01 (-0.1168027E+00) number of electron 674.0000009 magnetization 43.8160633 augmentation part 200.2891376 magnetization 29.2460052 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.224730 electrons x Angstroem Tr[quadrupol] -14406.332745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001477 eV added-field ion interaction 10.605711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75428E+00 rms(broyden)= 0.75427E+00 rms(prec ) = 0.89432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 2.1450 1.7133 1.1621 0.7244 0.7244 0.6977 0.4252 0.4252 0.4146 0.1223 0.2569 0.2569 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.25651511 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402836.93340899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12063188 PAW double counting = 62512.63314319 -60891.10026963 entropy T*S EENTRO = -0.00748025 eigenvalues EBANDS = -2382.40687903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.66407716 eV energy without entropy = -390.65659691 energy(sigma->0) = -390.66158374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.3306896E+01 (-0.8484528E-01) number of electron 674.0000009 magnetization 41.1169954 augmentation part 200.3516079 magnetization 27.3700684 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.267077 electrons x Angstroem Tr[quadrupol] -14405.240396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002087 eV added-field ion interaction 14.994737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87627E+00 rms(broyden)= 0.87626E+00 rms(prec ) = 0.11002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7335 2.1700 2.1700 0.9138 0.9138 0.7704 0.7704 0.5980 0.4144 0.4144 0.1223 0.3173 0.2707 0.2331 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.64493139 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402813.22281153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.97672354 PAW double counting = 62484.42940730 -60863.21444259 entropy T*S EENTRO = -0.01484578 eigenvalues EBANDS = -2411.34360586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.97097297 eV energy without entropy = -393.95612719 energy(sigma->0) = -393.96602437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11422 total energy-change (2. order) :-0.3362322E+01 (-0.1096324E+00) number of electron 674.0000009 magnetization 39.3818460 augmentation part 200.4009204 magnetization 26.7980857 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.313154 electrons x Angstroem Tr[quadrupol] -14404.765421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002869 eV added-field ion interaction 17.581691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81191E+00 rms(broyden)= 0.81190E+00 rms(prec ) = 0.99138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7295 2.2385 2.2385 0.9699 0.9699 0.7898 0.7898 0.5422 0.5422 0.3869 0.3869 0.1223 0.2880 0.2491 0.2395 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.23110315 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402798.66098858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.63181292 PAW double counting = 62357.12176659 -60735.29689086 entropy T*S EENTRO = -0.01650524 eigenvalues EBANDS = -2430.11726392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.33329539 eV energy without entropy = -397.31679015 energy(sigma->0) = -397.32779364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10862 total energy-change (2. order) :-0.1730862E+01 (-0.4324820E-01) number of electron 674.0000009 magnetization 36.4500527 augmentation part 200.4139938 magnetization 24.6019048 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.341614 electrons x Angstroem Tr[quadrupol] -14404.735604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003414 eV added-field ion interaction 19.179565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74836E+00 rms(broyden)= 0.74836E+00 rms(prec ) = 0.89554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7518 2.4609 2.2102 1.2040 1.2040 0.7361 0.7361 0.6640 0.6640 0.3982 0.3982 0.1223 0.3152 0.2564 0.2564 0.1895 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.82843221 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402795.29614690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.39502053 PAW double counting = 62298.68504956 -60676.61641051 entropy T*S EENTRO = -0.02087081 eigenvalues EBANDS = -2435.81290251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.06415788 eV energy without entropy = -399.04328707 energy(sigma->0) = -399.05720094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11649 total energy-change (2. order) :-0.2458004E+01 (-0.7744334E-01) number of electron 674.0000009 magnetization 32.1675349 augmentation part 200.3865333 magnetization 21.3987424 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.359791 electrons x Angstroem Tr[quadrupol] -14404.832127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003787 eV added-field ion interaction 20.200077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71551E+00 rms(broyden)= 0.71550E+00 rms(prec ) = 0.85191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8424 3.5899 2.2032 1.4706 1.4706 0.7338 0.7338 0.6979 0.6979 0.5943 0.4029 0.4029 0.1223 0.3081 0.2656 0.2373 0.1896 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.84857126 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402796.32044507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.63563982 PAW double counting = 62248.50244284 -60626.37870439 entropy T*S EENTRO = -0.01687066 eigenvalues EBANDS = -2436.56646618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.52216182 eV energy without entropy = -401.50529116 energy(sigma->0) = -401.51653827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12349 total energy-change (2. order) :-0.3075113E+01 (-0.1154996E+00) number of electron 674.0000009 magnetization 29.2293097 augmentation part 200.2459260 magnetization 20.2848833 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.259925 electrons x Angstroem Tr[quadrupol] -14406.077042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001976 eV added-field ion interaction 14.593195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69755E+00 rms(broyden)= 0.69754E+00 rms(prec ) = 0.81119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8611 4.1162 2.3628 1.5482 1.5482 0.7420 0.7420 0.6981 0.6981 0.6495 0.3992 0.3992 0.1223 0.3284 0.2674 0.2528 0.2419 0.1897 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.24350028 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402823.07675693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.39730153 PAW double counting = 62171.84084356 -60549.33070866 entropy T*S EENTRO = -0.02411668 eigenvalues EBANDS = -2405.42100835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.59727468 eV energy without entropy = -404.57315800 energy(sigma->0) = -404.58923579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11620 total energy-change (2. order) :-0.1844251E+01 (-0.4900404E-01) number of electron 674.0000009 magnetization 27.7893382 augmentation part 200.1511035 magnetization 20.0269664 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.136012 electrons x Angstroem Tr[quadrupol] -14407.532231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction 6.418807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55692E+00 rms(broyden)= 0.55691E+00 rms(prec ) = 0.61791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8395 4.2755 2.3736 1.5760 1.5760 0.7444 0.7444 0.7019 0.7019 0.6196 0.3981 0.3981 0.1223 0.3241 0.2522 0.2522 0.2657 0.2353 0.1896 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.07054695 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402849.68536439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.94068558 PAW double counting = 62085.66021572 -60462.54367751 entropy T*S EENTRO = -0.02401046 eigenvalues EBANDS = -2371.63359162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.44152519 eV energy without entropy = -406.41751472 energy(sigma->0) = -406.43352170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10855 total energy-change (2. order) :-0.1270459E+01 (-0.1252641E-01) number of electron 674.0000009 magnetization 26.0139748 augmentation part 200.1166926 magnetization 18.8902042 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.069826 electrons x Angstroem Tr[quadrupol] -14408.243540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 3.086982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51679E+00 rms(broyden)= 0.51678E+00 rms(prec ) = 0.56109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8245 4.3971 2.3657 1.6014 1.6014 0.7456 0.7456 0.6997 0.6997 0.5856 0.4025 0.4025 0.3639 0.3639 0.1223 0.3148 0.2651 0.2365 0.2049 0.1895 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.73912092 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402860.80759178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.83290865 PAW double counting = 62055.28121179 -60432.02415636 entropy T*S EENTRO = -0.02611257 eigenvalues EBANDS = -2357.48103533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.71198413 eV energy without entropy = -407.68587156 energy(sigma->0) = -407.70327994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11346 total energy-change (2. order) :-0.1146785E+01 (-0.1348174E-01) number of electron 674.0000009 magnetization 25.9404057 augmentation part 200.0944232 magnetization 19.6931259 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.000816 electrons x Angstroem Tr[quadrupol] -14409.077428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.067686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51048E+00 rms(broyden)= 0.51048E+00 rms(prec ) = 0.54586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8162 4.3704 2.3342 1.5629 1.5629 0.6490 0.7484 0.7484 0.6951 0.6951 0.5752 0.4483 0.4483 0.3995 0.3995 0.1223 0.3091 0.2652 0.2374 0.1896 0.1987 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71996744 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402871.70227118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.83882786 PAW double counting = 62031.41047113 -60408.14223286 entropy T*S EENTRO = -0.02767066 eigenvalues EBANDS = -2343.72953130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85876902 eV energy without entropy = -408.83109836 energy(sigma->0) = -408.84954547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.7730164E-01 (-0.8597371E-03) number of electron 674.0000009 magnetization 26.3470100 augmentation part 200.0944004 magnetization 20.1348770 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.010431 electrons x Angstroem Tr[quadrupol] -14409.236052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 1.052434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50383E+00 rms(broyden)= 0.50383E+00 rms(prec ) = 0.53583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7931 4.3971 2.3188 1.5632 1.5632 0.8291 0.7494 0.7494 0.6928 0.6928 0.5458 0.4751 0.4751 0.4036 0.4036 0.1223 0.3094 0.2652 0.2373 0.2003 0.1895 0.1856 0.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70471181 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402872.05703941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.76181958 PAW double counting = 62030.51604705 -60407.25263867 entropy T*S EENTRO = -0.02783534 eigenvalues EBANDS = -2344.35480622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93607066 eV energy without entropy = -408.90823532 energy(sigma->0) = -408.92679221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.1238888E+00 (-0.4116735E-03) number of electron 674.0000009 magnetization 29.4402433 augmentation part 200.1058139 magnetization 22.9217536 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.049109 electrons x Angstroem Tr[quadrupol] -14409.183361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 5.394578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45827E+00 rms(broyden)= 0.45827E+00 rms(prec ) = 0.47219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8980 4.6017 3.0640 1.9259 1.5401 1.5401 0.7548 0.7548 0.7616 0.7616 0.7790 0.7790 0.5018 0.4031 0.4031 0.1223 0.3459 0.2801 0.2801 0.2624 0.2380 0.1897 0.1964 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.04678894 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402870.74202142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.86972364 PAW double counting = 62038.12008592 -60414.91038735 entropy T*S EENTRO = -0.02857574 eigenvalues EBANDS = -2349.94146639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.81218185 eV energy without entropy = -408.78360610 energy(sigma->0) = -408.80265660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15952 total energy-change (2. order) : 0.3485937E+00 (-0.1949458E-01) number of electron 674.0000009 magnetization 31.7892662 augmentation part 200.1400992 magnetization 23.3505491 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.124607 electrons x Angstroem Tr[quadrupol] -14408.911482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000454 eV added-field ion interaction 9.598357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40298E+00 rms(broyden)= 0.40297E+00 rms(prec ) = 0.41793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 4.8456 4.3899 1.9816 1.5422 1.5422 0.9441 0.9441 0.7515 0.7515 0.6953 0.6953 0.4676 0.3896 0.3896 0.3913 0.3913 0.1223 0.3083 0.2632 0.2632 0.2380 0.1897 0.1963 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.25018433 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402869.49691721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.29629826 PAW double counting = 62128.57020438 -60506.01979394 entropy T*S EENTRO = -0.01817347 eigenvalues EBANDS = -2354.81906107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.46358816 eV energy without entropy = -408.44541469 energy(sigma->0) = -408.45753033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15928 total energy-change (2. order) :-0.6041752E+00 (-0.1550017E-01) number of electron 674.0000009 magnetization 35.6575457 augmentation part 200.1667890 magnetization 25.9711021 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.196504 electrons x Angstroem Tr[quadrupol] -14408.882382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001130 eV added-field ion interaction 11.618826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59709E+00 rms(broyden)= 0.59707E+00 rms(prec ) = 0.75887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 5.6643 4.8178 2.0111 1.5493 1.5493 1.0163 1.0163 0.7493 0.7493 0.6781 0.6781 0.4373 0.4198 0.4198 0.4122 0.4122 0.1223 0.3086 0.2642 0.2642 0.2379 0.1964 0.1896 0.1896 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.26997831 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402870.88038886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.28778965 PAW double counting = 62133.17044942 -60510.62780612 entropy T*S EENTRO = -0.01123058 eigenvalues EBANDS = -2356.05022571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06776334 eV energy without entropy = -409.05653276 energy(sigma->0) = -409.06401981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16197 total energy-change (2. order) : 0.1264373E+00 (-0.1677998E-01) number of electron 674.0000009 magnetization 28.1610841 augmentation part 200.1971534 magnetization 17.4545171 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.325259 electrons x Angstroem Tr[quadrupol] -14408.150370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003095 eV added-field ion interaction 15.349976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90700E+00 rms(broyden)= 0.90698E+00 rms(prec ) = 0.12046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 5.5702 2.7863 2.0842 1.5515 1.5515 0.7430 1.0015 1.0015 0.7496 0.7496 0.6652 0.6652 0.4718 0.4718 0.4094 0.4094 0.4077 0.1223 0.3057 0.2644 0.2644 0.2381 0.1897 0.1962 0.2150 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.99916270 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402859.55396216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.23967321 PAW double counting = 62150.73884772 -60528.31247616 entropy T*S EENTRO = -0.00602592 eigenvalues EBANDS = -2371.82021595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94132602 eV energy without entropy = -408.93530010 energy(sigma->0) = -408.93931738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16851 total energy-change (2. order) :-0.2617991E+00 (-0.6129073E-01) number of electron 674.0000009 magnetization 18.1653810 augmentation part 200.1397615 magnetization 9.7645827 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.041336 electrons x Angstroem Tr[quadrupol] -14410.718749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 1.704120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73550E+00 rms(broyden)= 0.73548E+00 rms(prec ) = 0.96509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9569 7.3541 2.1483 1.7790 1.7790 1.6144 1.6144 1.0898 1.0898 0.7480 0.7480 0.6433 0.6433 0.5672 0.5672 0.4044 0.4044 0.3805 0.1223 0.3322 0.2913 0.2685 0.2597 0.2380 0.1897 0.1971 0.1955 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35635167 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402897.29170584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.61014210 PAW double counting = 62059.48918696 -60436.50909230 entropy T*S EENTRO = -0.02084651 eigenvalues EBANDS = -2320.61083172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20312508 eV energy without entropy = -409.18227857 energy(sigma->0) = -409.19617625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17562 total energy-change (2. order) :-0.1851651E+01 (-0.1225689E+00) number of electron 674.0000009 magnetization 13.1573874 augmentation part 200.0537575 magnetization 9.1278202 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.368325 electrons x Angstroem Tr[quadrupol] -14415.389693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003969 eV added-field ion interaction -8.590884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81155E+00 rms(broyden)= 0.81152E+00 rms(prec ) = 0.10521E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 9.2722 1.9091 1.9091 2.0754 1.7539 1.7539 1.1240 1.1240 0.7495 0.7495 0.6871 0.6871 0.5744 0.5744 0.4014 0.4014 0.3754 0.3754 0.1223 0.3036 0.2944 0.2634 0.2379 0.2413 0.1962 0.1897 0.1667 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05742825 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402957.11275330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02343184 PAW double counting = 61925.24071296 -60301.64379185 entropy T*S EENTRO = -0.01641648 eigenvalues EBANDS = -2251.37705766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05477569 eV energy without entropy = -411.03835921 energy(sigma->0) = -411.04930353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16087 total energy-change (2. order) :-0.9827896E+00 (-0.2055071E-01) number of electron 674.0000009 magnetization 10.5685515 augmentation part 199.8221871 magnetization 8.1637419 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.576300 electrons x Angstroem Tr[quadrupol] -14417.135992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009716 eV added-field ion interaction -35.794633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71697E+00 rms(broyden)= 0.71681E+00 rms(prec ) = 0.86946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0192 9.9069 1.8981 1.8981 2.1239 1.8249 1.8249 1.0711 1.0711 0.7498 0.7498 0.6849 0.6849 0.5834 0.5834 0.3985 0.3985 0.3628 0.3628 0.1223 0.3211 0.2977 0.2633 0.2394 0.2373 0.1961 0.1897 0.1854 0.1686 0.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.84793216 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402989.27975070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92673493 PAW double counting = 61894.11365303 -60270.52009994 entropy T*S EENTRO = -0.01420175 eigenvalues EBANDS = -2191.88550359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03756531 eV energy without entropy = -412.02336356 energy(sigma->0) = -412.03283139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14393 total energy-change (2. order) :-0.9352064E+00 (-0.6406194E-02) number of electron 674.0000009 magnetization 10.5542414 augmentation part 199.7286757 magnetization 8.7375883 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.686447 electrons x Angstroem Tr[quadrupol] -14418.233600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013785 eV added-field ion interaction -28.299375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64255E+00 rms(broyden)= 0.64242E+00 rms(prec ) = 0.72978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0078 10.1971 1.8760 1.8760 2.1039 1.8226 1.8226 1.0985 1.0985 0.7502 0.7502 0.7067 0.7067 0.5694 0.5694 0.2030 0.3938 0.3938 0.3974 0.3974 0.1223 0.3467 0.3002 0.2579 0.2579 0.2384 0.2384 0.1962 0.1897 0.1665 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.33912148 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402989.66133105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90698556 PAW double counting = 61865.04800223 -60241.35396698 entropy T*S EENTRO = -0.00061514 eigenvalues EBANDS = -2199.02463839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.97277173 eV energy without entropy = -412.97215659 energy(sigma->0) = -412.97256669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.3823895E+00 (-0.6855090E-03) number of electron 674.0000009 magnetization 6.3603038 augmentation part 199.5825958 magnetization 4.3797933 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.668614 electrons x Angstroem Tr[quadrupol] -14417.643625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013078 eV added-field ion interaction -45.518191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76559E+00 rms(broyden)= 0.76547E+00 rms(prec ) = 0.86789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0821 12.9565 1.8664 1.8664 1.9950 1.9051 1.9051 1.0730 1.0730 0.7511 0.7511 0.7035 0.7035 0.5997 0.5997 0.3536 0.3536 0.4015 0.4015 0.3941 0.3941 0.1223 0.3453 0.2988 0.2618 0.2390 0.2459 0.2459 0.1962 0.1897 0.1665 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.12101272 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402997.15962120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57015780 PAW double counting = 61865.76256822 -60242.06860944 entropy T*S EENTRO = 0.00812069 eigenvalues EBANDS = -2174.36246057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35516123 eV energy without entropy = -413.36328192 energy(sigma->0) = -413.35786812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15625 total energy-change (2. order) :-0.4757089E+00 (-0.1415467E-01) number of electron 674.0000009 magnetization 5.6349617 augmentation part 199.7021405 magnetization 4.2780493 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.683164 electrons x Angstroem Tr[quadrupol] -14418.527537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013654 eV added-field ion interaction -52.623562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71334E+00 rms(broyden)= 0.71333E+00 rms(prec ) = 0.88174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0944 13.5326 1.9658 1.9658 1.9330 1.9330 1.9100 1.0599 1.0599 0.7418 0.7418 0.7127 0.7127 0.6411 0.6411 0.5977 0.5977 0.4014 0.4014 0.3569 0.3569 0.3646 0.1223 0.2920 0.2813 0.2606 0.2368 0.2368 0.2270 0.1665 0.1962 0.1897 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.01506569 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402998.37503863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24293045 PAW double counting = 61870.00572235 -60246.61751960 entropy T*S EENTRO = 0.01275479 eigenvalues EBANDS = -2165.88845576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83087016 eV energy without entropy = -413.84362495 energy(sigma->0) = -413.83512175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13339 total energy-change (2. order) : 0.9693237E-01 (-0.2433079E-02) number of electron 674.0000009 magnetization 3.7531929 augmentation part 200.0204410 magnetization 3.0393674 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.668854 electrons x Angstroem Tr[quadrupol] -14418.009197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013088 eV added-field ion interaction -55.512521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51160E+00 rms(broyden)= 0.51079E+00 rms(prec ) = 0.65183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 15.2054 2.0951 2.0951 1.9273 1.8228 1.8228 1.0138 1.0138 0.9064 0.9064 0.7443 0.7443 0.5572 0.5572 0.6082 0.6082 0.4129 0.4129 0.4053 0.4053 0.3889 0.1223 0.3112 0.3112 0.2672 0.2672 0.2376 0.1665 0.2144 0.2072 0.1961 0.1897 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.12667247 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402984.54848126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12114915 PAW double counting = 61885.74724325 -60262.64627831 entropy T*S EENTRO = 0.00480512 eigenvalues EBANDS = -2176.31271875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73393778 eV energy without entropy = -413.73874290 energy(sigma->0) = -413.73553949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14325 total energy-change (2. order) :-0.4566097E+00 (-0.4294567E-02) number of electron 674.0000009 magnetization 2.2344777 augmentation part 200.0921851 magnetization 1.9048314 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.702089 electrons x Angstroem Tr[quadrupol] -14417.568928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014421 eV added-field ion interaction -60.365625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37418E+00 rms(broyden)= 0.37409E+00 rms(prec ) = 0.43619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 17.7640 2.2960 2.2960 1.8879 1.7228 1.7228 1.1220 1.1220 0.7803 0.7803 0.7750 0.7750 0.7070 0.7070 0.5950 0.5950 0.4024 0.4024 0.4071 0.4071 0.4108 0.4108 0.1223 0.3292 0.2966 0.2621 0.2575 0.2376 0.2268 0.1665 0.1897 0.1963 0.1947 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.27223581 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402965.64771086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47193234 PAW double counting = 61883.47428414 -60260.64438956 entropy T*S EENTRO = 0.00152070 eigenvalues EBANDS = -2189.89209065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19054753 eV energy without entropy = -414.19206823 energy(sigma->0) = -414.19105443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13873 total energy-change (2. order) :-0.3912995E+00 (-0.3533290E-02) number of electron 674.0000009 magnetization 2.2099004 augmentation part 200.1133121 magnetization 2.1646007 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.754141 electrons x Angstroem Tr[quadrupol] -14417.728022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016638 eV added-field ion interaction -60.340970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30143E+00 rms(broyden)= 0.30141E+00 rms(prec ) = 0.32674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2386 19.2538 2.3936 2.3936 1.7924 1.7924 1.7351 1.2979 1.2979 0.8531 0.8531 0.7491 0.7491 0.7699 0.7699 0.5747 0.5747 0.4506 0.4506 0.4115 0.4115 0.4049 0.4049 0.3622 0.1223 0.2920 0.2920 0.2570 0.2570 0.2378 0.2289 0.1962 0.1897 0.1665 0.1862 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.29467316 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402954.32282145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96848652 PAW double counting = 61895.05205512 -60272.49057220 entropy T*S EENTRO = 0.00194845 eigenvalues EBANDS = -2200.85928718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58184703 eV energy without entropy = -414.58379548 energy(sigma->0) = -414.58249651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13528 total energy-change (2. order) :-0.3343879E+00 (-0.2944886E-02) number of electron 674.0000009 magnetization 2.4806442 augmentation part 200.1048240 magnetization 2.3752829 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.751457 electrons x Angstroem Tr[quadrupol] -14417.441429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016520 eV added-field ion interaction -57.884110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23347E+00 rms(broyden)= 0.23347E+00 rms(prec ) = 0.25308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2411 19.8590 2.3756 2.3756 1.8193 1.8193 1.7244 1.3929 1.3929 0.9200 0.9200 0.7503 0.7503 0.7867 0.7867 0.6046 0.4734 0.4734 0.5235 0.4223 0.4223 0.4062 0.4062 0.3951 0.1223 0.3038 0.3038 0.2693 0.2586 0.2380 0.2344 0.2344 0.1962 0.1897 0.1665 0.1863 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.75165184 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402943.07278197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48222648 PAW double counting = 61931.29994063 -60309.07448158 entropy T*S EENTRO = 0.00156616 eigenvalues EBANDS = -2214.07802707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91623497 eV energy without entropy = -414.91780113 energy(sigma->0) = -414.91675702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12619 total energy-change (2. order) :-0.2257936E+00 (-0.1654294E-02) number of electron 674.0000009 magnetization 2.3081582 augmentation part 200.0964720 magnetization 2.1044151 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.741605 electrons x Angstroem Tr[quadrupol] -14417.186754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016090 eV added-field ion interaction -57.125245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19245E+00 rms(broyden)= 0.19245E+00 rms(prec ) = 0.21380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 20.5525 2.3225 2.3225 1.7790 1.7790 1.8111 1.4927 1.4927 0.9657 0.9657 0.7509 0.7509 0.8035 0.8035 0.5282 0.5282 0.6232 0.4215 0.4215 0.4615 0.4615 0.4092 0.4092 0.3535 0.1223 0.3100 0.3055 0.2599 0.2599 0.2374 0.2236 0.2236 0.1961 0.1897 0.1665 0.1866 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.51094658 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402936.50982238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12844911 PAW double counting = 61947.73918070 -60325.68334765 entropy T*S EENTRO = 0.00023375 eigenvalues EBANDS = -2221.10133920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14202854 eV energy without entropy = -415.14226229 energy(sigma->0) = -415.14210646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.1525948E+00 (-0.8675899E-03) number of electron 674.0000009 magnetization 2.0392348 augmentation part 200.1009930 magnetization 1.8456794 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.751376 electrons x Angstroem Tr[quadrupol] -14417.201805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016516 eV added-field ion interaction -55.636104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17506E+00 rms(broyden)= 0.17506E+00 rms(prec ) = 0.19998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 21.0333 2.3646 2.3646 1.7510 1.7510 1.9496 1.4871 1.4871 0.9745 0.9745 0.7486 0.7486 0.8281 0.8281 0.6004 0.6004 0.5961 0.4144 0.4144 0.4659 0.4659 0.4096 0.4096 0.4405 0.1223 0.3322 0.2960 0.2688 0.2535 0.2535 0.2380 0.2313 0.1665 0.1962 0.1898 0.1907 0.1877 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.99966106 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402931.62043863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86563542 PAW double counting = 61944.57455659 -60322.59310673 entropy T*S EENTRO = 0.00015001 eigenvalues EBANDS = -2227.29475160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29462333 eV energy without entropy = -415.29477334 energy(sigma->0) = -415.29467333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10795 total energy-change (2. order) :-0.1285137E+00 (-0.6654283E-03) number of electron 674.0000009 magnetization 1.8353007 augmentation part 200.1101690 magnetization 1.6755042 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.751994 electrons x Angstroem Tr[quadrupol] -14417.088711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016543 eV added-field ion interaction -55.681851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15156E+00 rms(broyden)= 0.15156E+00 rms(prec ) = 0.17792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2463 21.4734 2.5210 2.5210 2.0727 1.7527 1.7527 1.3996 1.3996 0.9655 0.9655 0.8936 0.8936 0.7440 0.7440 0.7199 0.7199 0.5582 0.5582 0.4568 0.4568 0.4222 0.4222 0.4080 0.4080 0.3590 0.1223 0.2973 0.2973 0.2614 0.2614 0.2379 0.2281 0.2281 0.1962 0.1897 0.1863 0.1665 0.1771 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.95388697 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402925.45528494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63355134 PAW double counting = 61939.66067285 -60317.74724622 entropy T*S EENTRO = -0.00053857 eigenvalues EBANDS = -2233.24184898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42313699 eV energy without entropy = -415.42259842 energy(sigma->0) = -415.42295747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10770 total energy-change (2. order) :-0.1471903E+00 (-0.6076867E-03) number of electron 674.0000009 magnetization 1.9354652 augmentation part 200.1150815 magnetization 1.7971276 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.750372 electrons x Angstroem Tr[quadrupol] -14417.015334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016472 eV added-field ion interaction -53.322917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13020E+00 rms(broyden)= 0.13020E+00 rms(prec ) = 0.15603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2456 21.6369 2.6477 2.6477 1.7538 1.7538 1.9816 1.4952 1.4952 0.9459 0.9459 0.9917 0.9917 0.7458 0.7458 0.7778 0.7778 0.6008 0.5352 0.4620 0.4620 0.4359 0.4359 0.4072 0.4072 0.4015 0.1223 0.3199 0.3024 0.3024 0.2603 0.2603 0.2376 0.2268 0.2268 0.1962 0.1897 0.1866 0.1763 0.1665 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.31289220 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402918.09583604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39246493 PAW double counting = 61937.62272599 -60315.77286603 entropy T*S EENTRO = -0.00072517 eigenvalues EBANDS = -2242.80265373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57032729 eV energy without entropy = -415.56960213 energy(sigma->0) = -415.57008557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11318 total energy-change (2. order) :-0.2518404E+00 (-0.6727722E-03) number of electron 674.0000009 magnetization 1.8946775 augmentation part 200.1214174 magnetization 1.7146477 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.715082 electrons x Angstroem Tr[quadrupol] -14416.663724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014959 eV added-field ion interaction -48.681629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96068E-01 rms(broyden)= 0.96065E-01 rms(prec ) = 0.10425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 21.8533 2.8414 2.8414 1.7595 1.7595 1.8935 1.8935 1.4679 1.1297 1.1297 0.9514 0.9514 0.7480 0.7480 0.8097 0.8097 0.6458 0.5065 0.5065 0.4939 0.4939 0.4261 0.4261 0.4085 0.4085 0.3711 0.1223 0.3184 0.2943 0.2875 0.2599 0.2599 0.2377 0.2265 0.2265 0.1962 0.1897 0.1865 0.1762 0.1665 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.95569372 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402904.36046975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04084813 PAW double counting = 61942.85242465 -60321.10174074 entropy T*S EENTRO = -0.00037605 eigenvalues EBANDS = -2260.98221816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82216765 eV energy without entropy = -415.82179160 energy(sigma->0) = -415.82204230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12250 total energy-change (2. order) :-0.2500631E+00 (-0.8819294E-03) number of electron 674.0000009 magnetization 1.6050699 augmentation part 200.1503040 magnetization 1.4013612 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.647312 electrons x Angstroem Tr[quadrupol] -14415.957614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012258 eV added-field ion interaction -42.136596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89323E-01 rms(broyden)= 0.89320E-01 rms(prec ) = 0.98772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2665 22.0714 3.1097 3.1097 2.1135 2.1135 1.7714 1.7714 1.2743 1.1804 1.1804 0.9627 0.9627 0.7478 0.7478 0.8297 0.8297 0.6339 0.5063 0.5063 0.5246 0.5246 0.4274 0.4274 0.4083 0.4083 0.4131 0.1223 0.3522 0.2968 0.2968 0.2787 0.2594 0.2594 0.2376 0.2262 0.2262 0.1962 0.1897 0.1866 0.1762 0.1665 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.50342759 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402880.18164580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67876170 PAW double counting = 61952.81084757 -60331.25398455 entropy T*S EENTRO = -0.00013766 eigenvalues EBANDS = -2291.40317020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07223079 eV energy without entropy = -416.07209313 energy(sigma->0) = -416.07218491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11980 total energy-change (2. order) :-0.2611034E-01 (-0.7305356E-03) number of electron 674.0000009 magnetization 1.1383340 augmentation part 200.1813512 magnetization 0.9591717 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.587758 electrons x Angstroem Tr[quadrupol] -14415.313746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010106 eV added-field ion interaction -34.752673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84458E-01 rms(broyden)= 0.84456E-01 rms(prec ) = 0.10548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2740 22.3394 3.4005 3.4005 2.1298 2.1298 1.7812 1.7812 1.2905 0.9731 0.9731 1.1067 1.1067 0.7475 0.7475 0.8543 0.8543 0.6925 0.6925 0.5739 0.5739 0.4951 0.4951 0.4279 0.4279 0.4080 0.4080 0.3864 0.1223 0.3237 0.2988 0.2988 0.2595 0.2595 0.2513 0.2376 0.2262 0.2262 0.1962 0.1897 0.1866 0.1762 0.1665 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.88950229 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402856.62648469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57006153 PAW double counting = 61959.90548449 -60338.51780326 entropy T*S EENTRO = 0.00001662 eigenvalues EBANDS = -2322.09278867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09834113 eV energy without entropy = -416.09835776 energy(sigma->0) = -416.09834667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11848 total energy-change (2. order) :-0.3847363E-01 (-0.7321383E-03) number of electron 674.0000009 magnetization 0.7585447 augmentation part 200.1971528 magnetization 0.6411868 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.547315 electrons x Angstroem Tr[quadrupol] -14414.752242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008763 eV added-field ion interaction -27.462460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60832E-01 rms(broyden)= 0.60831E-01 rms(prec ) = 0.75815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 22.4926 3.7264 3.7264 2.0531 2.0531 1.7846 1.7846 1.5825 1.1156 1.1156 0.9735 0.9735 1.0901 0.7474 0.7474 0.7936 0.7936 0.6293 0.6293 0.4976 0.4976 0.5103 0.5103 0.4276 0.4276 0.4080 0.4080 0.3716 0.1223 0.3192 0.2969 0.2969 0.2597 0.2597 0.2474 0.2376 0.2261 0.2261 0.1962 0.1897 0.1866 0.1762 0.1665 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.18105780 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402836.89148812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46450517 PAW double counting = 61958.68298039 -60337.34429115 entropy T*S EENTRO = -0.00046993 eigenvalues EBANDS = -2349.00277948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13681476 eV energy without entropy = -416.13634483 energy(sigma->0) = -416.13665811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12712 total energy-change (2. order) :-0.1725818E+00 (-0.1288575E-02) number of electron 674.0000009 magnetization 0.0218500 augmentation part 200.2059142 magnetization -0.0510606 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.491872 electrons x Angstroem Tr[quadrupol] -14413.855296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007078 eV added-field ion interaction -20.277838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43320E-01 rms(broyden)= 0.43318E-01 rms(prec ) = 0.49123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 23.1541 3.7942 2.4383 1.9956 1.9956 1.6474 1.6474 1.1994 0.9975 0.9975 0.9817 0.9817 0.7952 0.7591 0.7591 0.5600 0.5600 0.5732 0.4275 0.4275 0.3047 0.3047 0.4494 0.3940 0.3505 0.3092 0.2922 0.1632 0.1632 0.1656 0.1807 0.2387 0.2387 0.1898 0.1976 0.2116 0.2673 0.2604 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.36736514 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402811.82391002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21055635 PAW double counting = 61959.24292273 -60337.92585866 entropy T*S EENTRO = -0.00105237 eigenvalues EBANDS = -2381.15309027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30939656 eV energy without entropy = -416.30834419 energy(sigma->0) = -416.30904577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11908 total energy-change (2. order) :-0.9438125E-01 (-0.7911827E-03) number of electron 674.0000009 magnetization -0.0658821 augmentation part 200.2026365 magnetization 0.0146040 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.509618 electrons x Angstroem Tr[quadrupol] -14413.751055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007598 eV added-field ion interaction -19.488961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40545E-01 rms(broyden)= 0.40543E-01 rms(prec ) = 0.41712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2936 23.2232 4.1447 2.5144 1.9474 1.9474 1.6536 1.6536 1.3790 0.9734 0.9734 0.9659 0.9659 0.9390 0.7851 0.7851 0.5966 0.5966 0.5902 0.4031 0.4031 0.4917 0.3073 0.3073 0.4382 0.3740 0.3327 0.2966 0.2966 0.1545 0.1671 0.1671 0.2387 0.2387 0.1807 0.1898 0.1974 0.2133 0.2681 0.2566 0.2405 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.15572242 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402808.32350752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12394577 PAW double counting = 61949.81789705 -60328.38910120 entropy T*S EENTRO = -0.00052916 eigenvalues EBANDS = -2385.56187572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40377781 eV energy without entropy = -416.40324866 energy(sigma->0) = -416.40360143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) :-0.4172405E-01 (-0.3084372E-03) number of electron 674.0000009 magnetization 0.0055706 augmentation part 200.2011073 magnetization 0.1010595 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.489784 electrons x Angstroem Tr[quadrupol] -14413.331212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007018 eV added-field ion interaction -17.269124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35938E-01 rms(broyden)= 0.35938E-01 rms(prec ) = 0.36731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 23.2656 4.3743 2.7334 1.6567 1.6567 1.9116 1.9116 1.6390 0.9934 0.9934 1.1097 0.9575 0.9575 0.7795 0.7795 0.6244 0.6244 0.5995 0.5995 0.4125 0.4125 0.3041 0.3041 0.4439 0.3900 0.3669 0.3203 0.1549 0.2933 0.2933 0.1669 0.1669 0.2381 0.2381 0.1808 0.1898 0.1974 0.2130 0.2692 0.2559 0.2415 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.37613959 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402799.09257822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07298624 PAW double counting = 61951.83332440 -60330.38478565 entropy T*S EENTRO = -0.00036781 eigenvalues EBANDS = -2397.02389098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44550187 eV energy without entropy = -416.44513405 energy(sigma->0) = -416.44537926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11782 total energy-change (2. order) :-0.5322669E-01 (-0.4869298E-03) number of electron 674.0000009 magnetization -0.0123698 augmentation part 200.1988708 magnetization 0.0636474 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.461497 electrons x Angstroem Tr[quadrupol] -14412.976772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006231 eV added-field ion interaction -10.764052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30940E-01 rms(broyden)= 0.30939E-01 rms(prec ) = 0.33553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 23.4363 4.9521 2.8769 1.6466 1.6466 1.9327 1.9327 1.8627 1.0036 1.0036 0.9675 0.9675 0.8869 0.8869 0.7880 0.7880 0.6949 0.5743 0.5743 0.5423 0.4144 0.4144 0.3042 0.3042 0.4417 0.3813 0.3567 0.3144 0.1535 0.2928 0.1671 0.1671 0.1807 0.2394 0.2394 0.1898 0.1974 0.2125 0.2692 0.2588 0.2588 0.2401 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.88199851 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402788.97085350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02794920 PAW double counting = 61956.38039628 -60334.91473991 entropy T*S EENTRO = -0.00029256 eigenvalues EBANDS = -2413.67685714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49872856 eV energy without entropy = -416.49843600 energy(sigma->0) = -416.49863104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11664 total energy-change (2. order) :-0.4543660E-01 (-0.3074686E-03) number of electron 674.0000009 magnetization -0.2092802 augmentation part 200.1994533 magnetization -0.1442504 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.440632 electrons x Angstroem Tr[quadrupol] -14412.427322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005680 eV added-field ion interaction -11.592073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30683E-01 rms(broyden)= 0.30682E-01 rms(prec ) = 0.38281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 23.7835 5.8528 2.8936 1.6444 1.6444 1.9601 1.9601 1.9503 0.9782 0.9782 1.1035 1.1035 0.9692 0.9692 0.7549 0.7549 0.6849 0.6046 0.6046 0.5717 0.4095 0.4095 0.4450 0.3011 0.3011 0.3836 0.3836 0.3388 0.3050 0.1654 0.1654 0.1651 0.2921 0.2491 0.2491 0.1807 0.1897 0.1972 0.2159 0.2623 0.2623 0.2466 0.2408 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.05452815 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402780.98116584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97799918 PAW double counting = 61959.16405302 -60337.70623229 entropy T*S EENTRO = -0.00040214 eigenvalues EBANDS = -2420.82661580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54416516 eV energy without entropy = -416.54376302 energy(sigma->0) = -416.54403111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11642 total energy-change (2. order) :-0.3969503E-01 (-0.2346083E-03) number of electron 674.0000009 magnetization -0.3984099 augmentation part 200.2026882 magnetization -0.3162473 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.429670 electrons x Angstroem Tr[quadrupol] -14412.009404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005401 eV added-field ion interaction -11.303666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27694E-01 rms(broyden)= 0.27694E-01 rms(prec ) = 0.34758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 18.1246 5.3789 2.5488 1.9123 1.7116 1.7116 1.3265 1.3265 0.8742 0.8742 1.0204 1.0204 0.8934 0.8934 0.7097 0.7097 0.5905 0.4678 0.4678 0.4671 0.2474 0.2474 0.3722 0.3482 0.3196 0.3196 0.1735 0.1735 0.1660 0.1748 0.2038 0.2038 0.2018 0.2930 0.2774 0.2375 0.2375 0.2368 0.2534 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.34321431 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402773.15803490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91824685 PAW double counting = 61959.80700921 -60338.36742392 entropy T*S EENTRO = -0.00055905 eigenvalues EBANDS = -2428.89998325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58386019 eV energy without entropy = -416.58330114 energy(sigma->0) = -416.58367384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10890 total energy-change (2. order) :-0.2388958E-01 (-0.9655741E-04) number of electron 674.0000009 magnetization -0.3313556 augmentation part 200.2032692 magnetization -0.2223370 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.441646 electrons x Angstroem Tr[quadrupol] -14411.919775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005706 eV added-field ion interaction -11.618733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26878E-01 rms(broyden)= 0.26876E-01 rms(prec ) = 0.28278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 18.7336 6.0210 2.5587 1.9930 1.6399 1.6399 1.4219 1.4219 1.2836 0.8515 0.8515 0.9012 0.9012 0.8862 0.7041 0.7041 0.6728 0.4605 0.4605 0.4908 0.2581 0.2581 0.4027 0.3807 0.3596 0.3101 0.3101 0.1746 0.1746 0.1660 0.1739 0.2034 0.2034 0.2022 0.2855 0.2764 0.2482 0.2482 0.2475 0.2475 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.02784209 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402771.17369365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88435395 PAW double counting = 61958.80383367 -60337.36589694 entropy T*S EENTRO = -0.00055028 eigenvalues EBANDS = -2430.55730917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60774978 eV energy without entropy = -416.60719950 energy(sigma->0) = -416.60756635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11007 total energy-change (2. order) :-0.4568980E-01 (-0.7671097E-04) number of electron 674.0000009 magnetization -0.1188815 augmentation part 200.2028068 magnetization -0.0307075 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.437155 electrons x Angstroem Tr[quadrupol] -14411.688252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005591 eV added-field ion interaction -11.500580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20699E-01 rms(broyden)= 0.20698E-01 rms(prec ) = 0.22019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 18.6436 7.0486 2.6469 1.9663 1.5580 1.5580 1.5408 1.5408 1.4587 0.8588 0.8588 0.9084 0.9084 0.8636 0.8636 0.7063 0.7063 0.5536 0.4911 0.4911 0.4477 0.2479 0.2479 0.4005 0.3499 0.3499 0.1810 0.1810 0.1659 0.1709 0.3094 0.3094 0.2031 0.2031 0.2023 0.2770 0.2770 0.2530 0.2530 0.2314 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.14611066 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402767.58191877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83978920 PAW double counting = 61960.82763120 -60339.39468792 entropy T*S EENTRO = -0.00060687 eigenvalues EBANDS = -2434.26342763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65343958 eV energy without entropy = -416.65283271 energy(sigma->0) = -416.65323729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.5172934E-01 (-0.8347098E-04) number of electron 674.0000009 magnetization -0.0039630 augmentation part 200.2004555 magnetization 0.0311294 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.433872 electrons x Angstroem Tr[quadrupol] -14410.494884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005507 eV added-field ion interaction -30.831795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12335E-01 rms(broyden)= 0.12335E-01 rms(prec ) = 0.12832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 18.3031 7.5763 2.7746 2.1550 1.6087 1.6087 1.5293 1.5293 1.2116 1.2116 0.8620 0.8620 1.0014 0.8028 0.8028 0.7503 0.7503 0.6244 0.4877 0.4877 0.5407 0.4507 0.2349 0.2349 0.3778 0.3552 0.3243 0.3243 0.3054 0.1659 0.1716 0.1884 0.1884 0.2012 0.2012 0.2024 0.2819 0.2716 0.2391 0.2391 0.2311 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.81497960 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.49040373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79443952 PAW double counting = 61962.94777850 -60341.51707103 entropy T*S EENTRO = -0.00074748 eigenvalues EBANDS = -2417.02781485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70516892 eV energy without entropy = -416.70442144 energy(sigma->0) = -416.70491976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10573 total energy-change (2. order) :-0.1717344E-01 (-0.2373040E-04) number of electron 674.0000009 magnetization 0.0112611 augmentation part 200.1992632 magnetization 0.0193520 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.438059 electrons x Angstroem Tr[quadrupol] -14409.996875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005614 eV added-field ion interaction -40.278370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94636E-02 rms(broyden)= 0.94634E-02 rms(prec ) = 0.10027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 18.7370 7.8089 2.9450 2.2115 1.6085 1.6085 1.5296 1.5296 1.4650 1.4650 0.8833 0.8833 0.8420 0.8420 0.9063 0.7312 0.7312 0.7024 0.5962 0.4935 0.4935 0.4776 0.3998 0.2144 0.2144 0.3593 0.3593 0.3206 0.3206 0.2165 0.2165 0.3041 0.1660 0.1730 0.1912 0.1912 0.2019 0.2818 0.2683 0.2362 0.2362 0.2466 0.2466 0.2298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.36829737 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.76107837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78508194 PAW double counting = 61962.96325858 -60341.52700751 entropy T*S EENTRO = -0.00076313 eigenvalues EBANDS = -2407.32380180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72234236 eV energy without entropy = -416.72157922 energy(sigma->0) = -416.72208798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9749 total energy-change (2. order) :-0.1015230E-01 (-0.1059100E-04) number of electron 674.0000009 magnetization 0.0213440 augmentation part 200.1996300 magnetization 0.0239261 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.441757 electrons x Angstroem Tr[quadrupol] -14409.795758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005709 eV added-field ion interaction -44.572412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74070E-02 rms(broyden)= 0.74068E-02 rms(prec ) = 0.79918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0472 10.5913 6.4508 2.9716 1.4998 1.4998 1.6276 1.6276 1.4677 1.4677 0.8461 0.8461 0.8459 0.8459 0.7449 0.7449 0.7116 0.5530 0.4530 0.4530 0.2784 0.2784 0.4723 0.3739 0.3506 0.3506 0.1656 0.1759 0.1759 0.1751 0.2004 0.2004 0.3013 0.3013 0.3075 0.2799 0.2799 0.2592 0.2285 0.2450 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.07416029 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402766.19566869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77948533 PAW double counting = 61961.64765194 -60340.20545376 entropy T*S EENTRO = -0.00076520 eigenvalues EBANDS = -2402.60557511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73249466 eV energy without entropy = -416.73172946 energy(sigma->0) = -416.73223959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8940 total energy-change (2. order) :-0.7317715E-02 (-0.7450624E-05) number of electron 674.0000009 magnetization 0.0174636 augmentation part 200.2004119 magnetization 0.0159176 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.443560 electrons x Angstroem Tr[quadrupol] -14409.662264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005756 eV added-field ion interaction -47.401178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63055E-02 rms(broyden)= 0.63053E-02 rms(prec ) = 0.71481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0583 11.0761 6.6065 3.0388 2.0305 1.4976 1.4976 1.4812 1.4812 1.4435 0.8472 0.8472 0.8544 0.8544 0.8037 0.8037 0.7087 0.5853 0.4486 0.4486 0.2871 0.2871 0.4499 0.4499 0.3691 0.3691 0.1716 0.1716 0.1656 0.1768 0.2008 0.2008 0.3142 0.3142 0.3075 0.2747 0.2747 0.2758 0.2281 0.2404 0.2453 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.24534820 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402766.30603395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77410923 PAW double counting = 61961.17574753 -60339.73594343 entropy T*S EENTRO = -0.00069935 eigenvalues EBANDS = -2399.66601116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73981238 eV energy without entropy = -416.73911302 energy(sigma->0) = -416.73957926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8624 total energy-change (2. order) :-0.4906901E-02 (-0.6490341E-05) number of electron 674.0000009 magnetization 0.0140991 augmentation part 200.2013184 magnetization 0.0118305 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.443781 electrons x Angstroem Tr[quadrupol] -14409.636323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005762 eV added-field ion interaction -47.424854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48639E-02 rms(broyden)= 0.48637E-02 rms(prec ) = 0.58008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0691 11.5793 6.6039 3.1584 2.2118 1.5238 1.5238 1.4845 1.4845 1.3586 0.8220 0.8220 0.8940 0.8940 0.8986 0.8986 0.7015 0.5923 0.5762 0.4728 0.4728 0.2889 0.2889 0.4755 0.3758 0.3637 0.1713 0.1713 0.1655 0.3402 0.1769 0.2009 0.2009 0.3118 0.3118 0.2761 0.2761 0.2925 0.2751 0.2266 0.2564 0.2387 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.22166617 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.85416125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77021560 PAW double counting = 61961.22085051 -60339.78519647 entropy T*S EENTRO = -0.00071849 eigenvalues EBANDS = -2400.09104591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74471928 eV energy without entropy = -416.74400079 energy(sigma->0) = -416.74447978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8008 total energy-change (2. order) :-0.2277212E-02 (-0.4067235E-05) number of electron 674.0000009 magnetization -0.0083354 augmentation part 200.2019495 magnetization -0.0105889 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.444681 electrons x Angstroem Tr[quadrupol] -14409.624122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005785 eV added-field ion interaction -47.520951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38418E-02 rms(broyden)= 0.38416E-02 rms(prec ) = 0.46530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 12.1248 6.7152 3.3091 2.5548 1.5074 1.5074 1.4897 1.4897 1.3892 1.3892 0.8350 0.8350 0.8649 0.8649 0.8005 0.8005 0.6968 0.5910 0.4671 0.4671 0.2912 0.2912 0.4590 0.4590 0.3645 0.3612 0.1677 0.1677 0.1652 0.1767 0.2000 0.2000 0.3130 0.3130 0.2774 0.2774 0.2999 0.2267 0.2267 0.2439 0.2505 0.2709 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.12554559 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.74229608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76950177 PAW double counting = 61961.13491296 -60339.70073656 entropy T*S EENTRO = -0.00072029 eigenvalues EBANDS = -2400.10687442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74699649 eV energy without entropy = -416.74627620 energy(sigma->0) = -416.74675639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7902 total energy-change (2. order) :-0.1486819E-02 (-0.4306794E-05) number of electron 674.0000009 magnetization -0.0126730 augmentation part 200.2023769 magnetization -0.0105594 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.445686 electrons x Angstroem Tr[quadrupol] -14409.612537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005811 eV added-field ion interaction -47.628336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23718E-02 rms(broyden)= 0.23715E-02 rms(prec ) = 0.28201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1115 12.2007 6.9871 3.6278 2.6526 1.5694 1.5694 1.5861 1.5861 1.4706 1.4706 0.8262 0.8262 0.8876 0.8876 0.8457 0.8457 0.7199 0.6502 0.5268 0.3220 0.3220 0.4348 0.4348 0.4547 0.4547 0.1368 0.3693 0.3642 0.1665 0.1722 0.1764 0.1948 0.2079 0.2079 0.3146 0.3146 0.3068 0.2302 0.2423 0.2490 0.2630 0.2630 0.2831 0.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.01813476 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.56913265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76985389 PAW double counting = 61961.15480222 -60339.72087219 entropy T*S EENTRO = -0.00072141 eigenvalues EBANDS = -2400.17421848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74848331 eV energy without entropy = -416.74776189 energy(sigma->0) = -416.74824284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7083 total energy-change (2. order) :-0.6312655E-03 (-0.1857034E-05) number of electron 674.0000009 magnetization -0.0096877 augmentation part 200.2027341 magnetization -0.0067248 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.446041 electrons x Angstroem Tr[quadrupol] -14409.676612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005820 eV added-field ion interaction -46.335555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19340E-02 rms(broyden)= 0.19336E-02 rms(prec ) = 0.23652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 12.0525 6.8610 3.0387 1.9561 1.9561 1.4433 1.4433 1.4590 1.1688 1.1688 1.0222 1.0222 0.7166 0.7166 0.7738 0.6627 0.5791 0.5791 0.0764 0.4514 0.4514 0.4626 0.4241 0.3030 0.3030 0.3639 0.3639 0.1662 0.1797 0.1864 0.3215 0.2150 0.2150 0.2939 0.2288 0.2804 0.2702 0.2589 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.31090659 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.54323019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77094859 PAW double counting = 61961.05629904 -60339.62135636 entropy T*S EENTRO = -0.00071848 eigenvalues EBANDS = -2401.49563433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74911457 eV energy without entropy = -416.74839610 energy(sigma->0) = -416.74887508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6753 total energy-change (2. order) :-0.2711835E-03 (-0.1160732E-05) number of electron 674.0000009 magnetization -0.0072295 augmentation part 200.2031986 magnetization -0.0051087 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.446147 electrons x Angstroem Tr[quadrupol] -14409.740034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005823 eV added-field ion interaction -45.015385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17014E-02 rms(broyden)= 0.17010E-02 rms(prec ) = 0.21729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 12.0511 6.9186 3.0811 2.1280 2.1280 1.4117 1.4117 1.4763 1.3435 1.3435 0.9829 0.9829 0.7166 0.7166 0.7815 0.6628 0.5658 0.5658 0.5696 0.0812 0.5019 0.4347 0.4347 0.3031 0.3031 0.3673 0.3673 0.1662 0.1799 0.1857 0.3223 0.3187 0.2145 0.2145 0.2899 0.2281 0.2791 0.2705 0.2590 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.63107386 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.48954186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77215335 PAW double counting = 61960.96292499 -60339.52791682 entropy T*S EENTRO = -0.00070421 eigenvalues EBANDS = -2402.87104561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74938576 eV energy without entropy = -416.74868154 energy(sigma->0) = -416.74915102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5602 total energy-change (2. order) :-0.7112720E-04 (-0.2752638E-06) number of electron 674.0000009 magnetization -0.0052039 augmentation part 200.2031310 magnetization -0.0034880 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.446166 electrons x Angstroem Tr[quadrupol] -14409.734020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005824 eV added-field ion interaction -45.017264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11185E-02 rms(broyden)= 0.11180E-02 rms(prec ) = 0.12604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 12.0611 6.9587 3.1110 2.3582 2.3582 1.3949 1.3949 1.4382 1.4382 1.3818 0.9914 0.9914 0.7327 0.7327 0.7804 0.6848 0.6576 0.5700 0.5700 0.5076 0.4449 0.4449 0.0858 0.3107 0.3107 0.3646 0.3757 0.1665 0.1826 0.1826 0.1887 0.3400 0.3211 0.2139 0.3019 0.2286 0.2790 0.2803 0.2693 0.2404 0.2440 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.62919352 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.36999699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77182925 PAW double counting = 61960.95818646 -60339.52239912 entropy T*S EENTRO = -0.00070867 eigenvalues EBANDS = -2402.98923189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74945688 eV energy without entropy = -416.74874822 energy(sigma->0) = -416.74922066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5002 total energy-change (2. order) :-0.8247430E-04 (-0.2395968E-06) number of electron 674.0000009 magnetization 0.0081340 augmentation part 200.2032306 magnetization 0.0092595 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.446437 electrons x Angstroem Tr[quadrupol] -14409.733160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005831 eV added-field ion interaction -45.044625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97473E-03 rms(broyden)= 0.97418E-03 rms(prec ) = 0.11500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 12.0448 7.1009 3.2843 2.4885 2.4885 1.5080 1.5080 1.4428 1.4428 1.3454 0.9948 0.9948 0.7434 0.7434 0.8107 0.8107 0.6605 0.5717 0.5717 0.5092 0.5092 0.0872 0.4264 0.4264 0.3175 0.3175 0.3731 0.3668 0.3214 0.1663 0.1840 0.1840 0.1934 0.1934 0.2123 0.3036 0.2920 0.2805 0.2692 0.2299 0.2527 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.60182601 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.37269684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77228446 PAW double counting = 61960.91751910 -60339.48163439 entropy T*S EENTRO = -0.00070728 eigenvalues EBANDS = -2402.95980097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74953936 eV energy without entropy = -416.74883208 energy(sigma->0) = -416.74930360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6628 total energy-change (2. order) :-0.4630862E-04 (-0.6160366E-06) number of electron 674.0000009 magnetization 0.0067768 augmentation part 200.2032330 magnetization 0.0047809 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.445621 electrons x Angstroem Tr[quadrupol] -14410.678525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005809 eV added-field ion interaction -26.348500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82356E-03 rms(broyden)= 0.82285E-03 rms(prec ) = 0.10052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1305 12.0525 7.0958 3.5868 2.8525 2.2341 1.4740 1.4740 1.4434 1.4434 1.3517 1.2089 0.9911 0.9911 0.7293 0.7293 0.8211 0.6697 0.6595 0.6018 0.6018 0.0866 0.4240 0.4240 0.4293 0.4293 0.3723 0.3673 0.3198 0.3198 0.3215 0.1666 0.1738 0.1812 0.1846 0.3072 0.2023 0.2132 0.2872 0.2810 0.2702 0.2279 0.2526 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.29797201 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.40021492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77351538 PAW double counting = 61961.03100716 -60339.59560844 entropy T*S EENTRO = -0.00071215 eigenvalues EBANDS = -2421.62921526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74958567 eV energy without entropy = -416.74887352 energy(sigma->0) = -416.74934828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4176 total energy-change (2. order) :-0.6977922E-04 (-0.1491276E-06) number of electron 674.0000009 magnetization -0.0012890 augmentation part 200.2033027 magnetization -0.0030718 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.445878 electrons x Angstroem Tr[quadrupol] -14411.152523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005816 eV added-field ion interaction -17.051369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48778E-03 rms(broyden)= 0.48669E-03 rms(prec ) = 0.53750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0268 9.3094 5.6959 3.4031 2.2923 1.5506 1.5506 1.6475 1.2469 1.2092 1.2092 0.7396 0.7396 0.7593 0.7593 0.7784 0.6877 0.6362 0.5391 0.5391 0.0637 0.4618 0.4618 0.4133 0.3767 0.3574 0.1658 0.1725 0.1787 0.1898 0.3309 0.2220 0.2220 0.3032 0.2919 0.2572 0.2572 0.2483 0.2556 0.2744 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.59509606 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.40592063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77379209 PAW double counting = 61961.01075872 -60339.57546499 entropy T*S EENTRO = -0.00071290 eigenvalues EBANDS = -2430.92087434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74965545 eV energy without entropy = -416.74894254 energy(sigma->0) = -416.74941781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4358 total energy-change (2. order) :-0.1300732E-04 (-0.1009434E-06) number of electron 674.0000009 magnetization 0.0014039 augmentation part 200.2033519 magnetization 0.0014350 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.446173 electrons x Angstroem Tr[quadrupol] -14411.358059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005824 eV added-field ion interaction -13.069054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39980E-03 rms(broyden)= 0.39851E-03 rms(prec ) = 0.51332E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 9.3440 5.7369 3.4279 2.2852 1.6207 1.6207 1.4852 1.4852 1.2404 1.2404 0.7825 0.7825 0.7649 0.7649 0.8304 0.6934 0.6213 0.5968 0.0646 0.4549 0.4549 0.4567 0.4567 0.4086 0.3593 0.1658 0.1775 0.1775 0.1928 0.3222 0.3222 0.2939 0.2939 0.2200 0.2262 0.2928 0.2477 0.2545 0.2580 0.2673 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.57740328 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.41770008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77351707 PAW double counting = 61960.91238590 -60339.47688592 entropy T*S EENTRO = -0.00071143 eigenvalues EBANDS = -2434.89134783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74966845 eV energy without entropy = -416.74895702 energy(sigma->0) = -416.74943131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2781 total energy-change (2. order) :-0.2512307E-04 (-0.1748420E-07) number of electron 674.0000009 magnetization 0.0017672 augmentation part 200.2033348 magnetization 0.0011204 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.446376 electrons x Angstroem Tr[quadrupol] -14411.426188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005829 eV added-field ion interaction -11.743183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44253E-03 rms(broyden)= 0.44137E-03 rms(prec ) = 0.61069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0247 9.3445 5.8227 3.4717 2.2667 1.7231 1.7231 1.5177 1.5177 1.3008 1.3008 0.7889 0.7889 0.8122 0.7389 0.7389 0.5682 0.5682 0.6502 0.6291 0.6291 0.0667 0.4537 0.4537 0.4121 0.4121 0.3606 0.1657 0.1757 0.1773 0.1931 0.2138 0.3304 0.3250 0.3138 0.2279 0.2867 0.2789 0.2755 0.2454 0.2556 0.2556 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.90326916 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.43606635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77376526 PAW double counting = 61960.94598772 -60339.51071505 entropy T*S EENTRO = -0.00071280 eigenvalues EBANDS = -2436.19889206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74969358 eV energy without entropy = -416.74898078 energy(sigma->0) = -416.74945598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3298 total energy-change (2. order) :-0.2525030E-04 (-0.4396514E-07) number of electron 674.0000009 magnetization 0.0010786 augmentation part 200.2033574 magnetization 0.0003431 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.446556 electrons x Angstroem Tr[quadrupol] -14411.495623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005834 eV added-field ion interaction -10.415559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32255E-03 rms(broyden)= 0.32095E-03 rms(prec ) = 0.42366E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 9.3761 6.2309 3.5058 2.3170 1.7130 1.7130 1.5412 1.5412 1.3729 1.3729 0.8503 0.8503 0.7644 0.7644 0.7733 0.5630 0.5630 0.6290 0.6290 0.6246 0.0647 0.4880 0.4637 0.4637 0.4382 0.1657 0.1757 0.1777 0.1931 0.3649 0.2129 0.3447 0.3159 0.3159 0.3199 0.2270 0.2967 0.2427 0.2520 0.2520 0.2640 0.2760 0.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.23088851 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.45797402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77396041 PAW double counting = 61960.94678959 -60339.51172270 entropy T*S EENTRO = -0.00071189 eigenvalues EBANDS = -2437.50461927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74971883 eV energy without entropy = -416.74900693 energy(sigma->0) = -416.74948153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3337 total energy-change (2. order) :-0.2068074E-04 (-0.5067349E-07) number of electron 674.0000009 magnetization 0.0011298 augmentation part 200.2034064 magnetization 0.0006048 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.446680 electrons x Angstroem Tr[quadrupol] -14411.497475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005837 eV added-field ion interaction -10.418448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19779E-03 rms(broyden)= 0.19517E-03 rms(prec ) = 0.23063E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0593 9.3711 6.8258 3.9872 2.5685 1.8163 1.7496 1.7496 1.4414 1.4414 1.2714 0.9416 0.9416 0.6205 0.6205 0.7468 0.7468 0.7535 0.7299 0.6245 0.6245 0.5822 0.0602 0.4482 0.4482 0.4416 0.4084 0.1657 0.1756 0.1776 0.1929 0.3634 0.2107 0.3271 0.3271 0.3180 0.2270 0.3110 0.2892 0.2443 0.2529 0.2529 0.2606 0.2808 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.22799678 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.47494102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77417282 PAW double counting = 61960.93320883 -60339.49829655 entropy T*S EENTRO = -0.00071072 eigenvalues EBANDS = -2437.48484021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74973951 eV energy without entropy = -416.74902879 energy(sigma->0) = -416.74950260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4105 total energy-change (2. order) :-0.2119748E-04 (-0.1047378E-06) number of electron 674.0000009 magnetization -0.0005466 augmentation part 200.2034829 magnetization -0.0009835 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.446810 electrons x Angstroem Tr[quadrupol] -14411.431350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005840 eV added-field ion interaction -11.754604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14130E-03 rms(broyden)= 0.13760E-03 rms(prec ) = 0.15624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 7.8690 4.4287 2.7540 2.1317 1.8858 1.6293 1.6293 1.1209 1.1209 1.0513 1.0513 1.0325 0.8351 0.7512 0.0549 0.6158 0.6158 0.6378 0.5635 0.5635 0.5146 0.5009 0.4382 0.3942 0.1586 0.1667 0.1764 0.3550 0.2076 0.2216 0.3283 0.3283 0.2441 0.2441 0.2928 0.2928 0.2773 0.2773 0.2729 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.89183666 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.48365970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77451747 PAW double counting = 61960.91389164 -60339.47906437 entropy T*S EENTRO = -0.00070899 eigenvalues EBANDS = -2436.14024397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74976070 eV energy without entropy = -416.74905172 energy(sigma->0) = -416.74952437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3244 total energy-change (2. order) :-0.8485658E-06 (-0.4154436E-07) number of electron 674.0000009 magnetization -0.0005466 augmentation part 200.2034829 magnetization -0.0009835 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.446858 electrons x Angstroem Tr[quadrupol] -14411.363804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005842 eV added-field ion interaction -13.089095 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.55734479 Ewald energy TEWEN = 352764.82303724 -Hartree energ DENC = -402765.46761174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77457850 PAW double counting = 61960.89430003 -60339.45952917 entropy T*S EENTRO = -0.00070876 eigenvalues EBANDS = -2434.82180576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74976155 eV energy without entropy = -416.74905279 energy(sigma->0) = -416.74952530 -------------------------------------------------------------------------------------------------------- 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 -73.6861 2 -73.6758 3 -73.6806 4 -73.6810 5 -73.6902 6 -73.6869 7 -73.6863 8 -73.6911 9 -73.6865 10 -73.6756 11 -73.6833 12 -73.6703 13 -73.6833 14 -73.6716 15 -73.6926 16 -73.6846 17 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-1.5499 1.00000 264 -1.5473 1.00000 265 -1.5437 1.00000 266 -1.5435 1.00000 267 -1.5349 1.00000 268 -1.5282 1.00000 269 -1.3841 1.00000 270 -1.3741 1.00000 271 -1.3697 1.00000 272 -1.3631 1.00000 273 -1.3579 1.00000 274 -1.3534 1.00000 275 -1.3290 1.00000 276 -1.3088 1.00000 277 -1.3048 1.00000 278 -1.3010 1.00000 279 -1.2880 1.00000 280 -1.2615 1.00000 281 -1.2564 1.00000 282 -1.2516 1.00000 283 -1.2495 1.00000 284 -1.2444 1.00000 285 -1.2191 1.00000 286 -1.2145 1.00000 287 -1.1370 1.00000 288 -1.1170 1.00000 289 -1.1003 1.00000 290 -1.0936 1.00000 291 -1.0891 1.00000 292 -1.0811 1.00000 293 -1.0792 1.00000 294 -1.0680 1.00000 295 -0.9782 1.00000 296 -0.9755 1.00000 297 -0.9750 1.00000 298 -0.7996 1.00000 299 -0.7952 1.00000 300 -0.7534 1.00000 301 -0.5781 1.00000 302 -0.5763 1.00000 303 -0.5682 1.00000 304 -0.5656 1.00000 305 -0.5621 1.00000 306 -0.5611 1.00000 307 -0.5029 1.00000 308 -0.5006 1.00000 309 -0.4373 1.00000 310 -0.3835 1.00000 311 -0.3700 1.00000 312 -0.3648 1.00000 313 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vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70190 E6 (eV) : -19.9342 E8 (eV) : -17.7677 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388398.99034387637.69525************ -488.85086 -155.92709 22.36328 Hartree398697.33771398087.36153************ -299.52745 -107.82017 72.32513 E(xc) -2990.91843 -2991.38581 -3010.45077 -0.73834 -0.20764 -0.21830 Local ************************805091.83809 766.22767 266.60959 -96.84184 n-local 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-.583E+01 -.294E-04 0.388E-04 -.712E-03 ----------------------------------------------------------------------------------------------- -.508E+02 0.158E+01 -.109E+02 0.284E-12 -.341E-12 -.102E-10 0.508E+02 -.158E+01 0.110E+02 -.158E-03 0.108E-02 -.667E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00400 6.36717 0.01828 0.002860 -0.002670 -0.008643 9.62003 8.76688 0.01314 0.001034 -0.002851 -0.000266 8.23438 6.36738 0.01582 -0.002878 -0.003041 -0.026075 6.84600 8.76818 0.01993 -0.000911 -0.002468 -0.015801 12.38961 3.96496 0.02010 0.005345 -0.003704 -0.011522 11.00627 1.56294 0.02821 -0.000159 -0.003361 -0.007927 9.62016 3.96464 0.01945 -0.000127 -0.004531 -0.020354 2.69219 1.56665 0.02365 0.000690 0.001421 0.001906 15.16084 8.76691 0.02373 0.003113 -0.002203 -0.009674 13.77299 6.36760 0.01441 0.001986 -0.001790 -0.006136 12.38913 8.76545 0.01963 0.002731 -0.004292 0.002119 5.45950 6.36725 0.01119 0.000558 -0.003846 -0.012380 8.23244 1.56148 0.02428 0.000924 -0.000958 -0.006416 6.84813 3.96330 0.01583 -0.003085 -0.001258 -0.014462 5.46131 1.56389 0.02807 0.000783 -0.002141 -0.000423 4.07480 3.96360 0.01970 0.001677 0.000453 -0.010976 12.39041 7.16256 2.31711 0.003677 -0.001350 -0.003577 11.00858 4.75992 2.31322 0.002185 0.001334 -0.023064 9.62216 7.16585 2.31090 -0.000633 0.001809 -0.018089 13.77741 4.76201 2.30979 0.009143 0.001649 0.002359 11.00687 9.56197 2.32142 0.000665 0.003311 -0.002388 4.08534 2.36643 2.33034 0.004120 0.009534 -0.001950 8.23871 9.56996 2.31084 -0.001558 0.002260 -0.004960 12.40018 2.36207 2.32280 0.005151 0.009057 -0.002880 8.23613 4.76047 2.30430 -0.002130 0.007015 -0.023780 6.84649 7.16433 2.30257 0.006173 0.001502 -0.013982 5.46282 4.76023 2.30458 0.003960 0.008910 -0.002820 15.16108 7.16151 2.30924 0.002939 0.000741 -0.007807 9.62178 2.35805 2.31653 -0.000299 0.006716 -0.011119 13.77505 9.56270 2.32334 0.005138 0.001159 -0.008617 6.84823 2.36195 2.32173 0.002104 0.005038 -0.011473 16.54992 9.56235 2.32542 0.003731 0.003177 -0.013677 5.46943 3.16206 4.58721 0.013677 0.014058 0.010582 4.07271 5.55809 4.55254 0.010674 0.006733 0.005643 2.69540 3.15863 4.58496 0.021710 0.012739 0.014103 12.38917 5.55439 4.57032 0.006245 0.006867 -0.013903 6.84664 0.75872 4.58662 0.006214 0.009699 -0.009280 11.00563 7.96141 4.58007 0.005548 0.012824 -0.018261 4.07816 0.76391 4.58472 0.004266 0.006511 -0.008608 13.77815 7.96643 4.57319 0.003767 -0.000597 -0.006615 9.62937 5.55853 4.55675 -0.003019 0.011086 -0.027289 8.24402 3.15374 4.56090 -0.022653 0.017535 -0.005743 6.85453 5.56448 4.54093 0.009571 -0.008037 -0.004418 11.01687 3.14624 4.56973 0.000178 0.015661 -0.026219 8.23359 7.98290 4.55127 0.004980 -0.009953 -0.012747 1.30804 0.76330 4.58553 0.003586 0.007155 -0.018015 5.46293 7.96753 4.56846 0.003172 0.005898 -0.030165 9.62297 0.75824 4.58554 -0.002154 0.012011 -0.018786 6.84721 3.95455 6.83115 -0.001331 0.036310 0.020314 5.45692 1.54702 6.89129 0.013856 0.018996 -0.005646 4.05368 3.96395 6.86743 0.042844 0.031881 0.031695 8.23617 1.55145 6.87877 0.008892 0.024288 0.000360 5.46498 6.37709 6.81419 0.016701 0.026104 -0.040685 15.16000 8.76186 6.88723 0.009889 0.006821 -0.016245 13.76299 6.36916 6.84552 0.011635 0.008853 0.008899 12.39024 8.76041 6.88733 0.005451 0.014157 -0.013207 2.68637 1.55423 6.89184 0.011578 0.010672 -0.014805 12.38755 3.95686 6.88042 0.006406 0.013324 -0.022636 11.00618 1.55376 6.89140 0.003396 0.013789 -0.028506 9.64694 3.95541 6.83724 0.005420 0.004510 -0.047437 9.62325 8.76809 6.88132 -0.002385 -0.005115 -0.024851 8.26006 6.39404 6.80597 0.009829 0.061155 -0.117012 6.85190 8.76760 6.87985 0.004431 -0.005345 -0.027595 11.01018 6.36280 6.87921 -0.005378 0.004699 -0.035048 8.23686 3.84667 9.28974 -0.682791 1.485379 -0.405879 8.08473 5.35545 8.81543 1.110603 1.377355 -0.796100 5.56261 4.81230 9.48067 0.361351 0.088769 0.012603 4.66902 6.07924 9.43794 0.001907 0.185976 0.018667 7.60482 4.64055 9.21646 -0.975065 -2.735996 0.045311 4.64321 5.11038 9.35983 -0.415905 -0.330197 0.083528 8.74691 3.72162 11.10169 0.909356 0.125392 0.106369 6.55103 4.97646 11.59903 0.197898 0.645997 -0.154331 7.50463 3.91811 11.79851 -0.773263 -1.252589 1.886813 ----------------------------------------------------------------------------------- total drift: 0.000150 -0.000435 0.002294 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4516623942 eV energy without entropy= -454.4509536314 energy(sigma->0) = -454.45142614 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.376 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 0.214 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 0.213 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 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.274 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.274 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.190 7.832 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.199 7.840 45 0.366 0.273 7.201 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.362 0.220 7.207 7.789 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.207 7.782 52 0.375 0.214 7.206 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.378 0.218 7.214 7.810 61 0.377 0.217 7.200 7.794 62 0.383 0.224 7.221 7.828 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.203 7.794 65 1.115 0.598 0.330 2.043 66 1.214 0.728 0.386 2.328 67 1.174 0.658 0.356 2.188 68 1.183 0.637 0.355 2.175 69 0.148 0.642 0.000 0.790 70 0.147 0.640 0.000 0.787 71 0.155 0.626 0.000 0.781 72 0.156 0.623 0.000 0.779 73 0.521 0.697 0.120 1.339 -------------------------------------------------- tot 29.51 21.48 462.41 513.39 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): 6144.559 User time (sec): 5490.846 System time (sec): 653.713 Elapsed time (sec): 6148.707 Maximum memory used (kb): 223516. Average memory used (kb): N/A Minor page faults: 291805 Major page faults: 7 Voluntary context switches: 3880